Showing metabocard for Nisin A (HMDB0302147)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 07:01:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 07:01:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302147 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nisin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-amino-2-{[2-({2-[(2-{[2-({2-[({7-[(6-amino-2-{[2-({2-[({21-[(6-amino-2-{[(10-{[(15-{[(2Z)-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-12-(butan-2-yl)-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)(hydroxy)methylidene]amino}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,11H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-3,6,12,15,21-pentahydroxy-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}hexanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 6-amino-2-{[2-({2-[(2-{[2-({2-[({7-[(6-amino-2-{[2-({2-[({21-[(6-amino-2-{[(10-{[(15-{[(2Z)-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-12-(butan-2-yl)-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)(hydroxy)methylidene]amino}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,11H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-3,6,12,15,21-pentahydroxy-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}hexanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302147 (Nisin A)
Mrv1533007131513262D
230237 0 0 0 0 999 V2000
6.7825 2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2348 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2460 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2577 4.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6854 8.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3399 8.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6781 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0535 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5446 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5007 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1491 3.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2411 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7067 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0622 8.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6771 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9974 0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7080 6.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6702 4.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6905 2.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6678 3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1352 2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8550 4.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0800 -1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5246 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2935 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6038 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9997 3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5750 2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9500 6.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8093 -5.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8488 2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2080 7.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4514 -5.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2379 4.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2772 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0088 6.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9368 -4.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6741 5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3285 5.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1479 0.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1467 2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1492 8.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3239 -6.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7691 4.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0742 5.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3363 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4292 7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2527 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4833 7.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3978 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4543 2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1628 8.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8364 -1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3711 7.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7283 4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2212 6.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5746 3.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5426 2.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9679 2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2934 4.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7010 4.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0210 3.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4380 3.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8305 8.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7691 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1515 7.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9948 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6282 -1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2079 2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0356 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8342 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5282 8.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3193 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2029 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3050 6.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2041 5.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9967 3.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3414 4.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0765 3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9575 7.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0399 -1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0585 3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0034 2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7508 5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6903 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6818 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2946 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8952 6.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5695 0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1957 6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5253 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3148 2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8049 3.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6013 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0266 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3842 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1050 4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7510 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8363 4.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4749 5.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8565 2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1827 7.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1943 3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5314 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9499 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9860 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7188 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1921 1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9264 6.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3836 3.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1960 5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3344 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8059 7.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1918 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9450 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0975 6.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9760 4.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8005 2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4935 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4341 6.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7055 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7069 6.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8274 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8348 5.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5925 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8832 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6774 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1263 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5711 3.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7706 5.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3932 3.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9180 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7099 2.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1999 5.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6332 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1148 6.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2164 -0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7776 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4224 1.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1317 4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1019 5.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2757 4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5250 -4.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4205 2.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4071 8.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9660 -7.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0500 1.3857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0087 1.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.4663 9.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.2871 -1.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5399 4.0932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3983 6.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8371 7.3115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1342 7.7663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9983 -2.2312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7166 8.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.0889 -1.7807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5196 -1.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0616 5.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3255 5.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3827 3.7602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3752 2.6817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0274 1.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8096 4.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9845 5.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4041 1.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.4221 -3.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.6176 7.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6282 -0.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3472 6.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8488 3.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.2949 0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1628 4.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8593 1.9606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7687 1.3413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.0528 5.0261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.6965 4.7764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.1135 0.1466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.3196 2.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9768 0.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6549 5.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3925 5.7578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.6815 3.3641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6511 2.9871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5336 4.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.2167 3.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0652 2.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4604 7.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4720 2.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2345 5.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2720 6.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8339 -3.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0037 -1.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3008 7.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8002 4.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4838 3.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7711 -0.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3753 7.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4317 2.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2408 7.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1442 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5362 6.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0586 1.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0107 1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9078 2.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1850 3.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7595 4.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9910 6.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2657 2.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1760 1.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4519 1.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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28.5742 -0.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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31.7803 1.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3218 4.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3784 6.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9589 4.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8828 -3.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3975 -5.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3722 5.0364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.8023 -0.3092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.2258 2.8853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.0157 5.4619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29.1692 3.9610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27.8402 3.2116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.7597 3.5512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.6830 4.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 2 1 0 0 0 0
26 3 1 0 0 0 0
27 4 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
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35 28 1 0 0 0 0
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37 30 1 0 0 0 0
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41 31 1 0 0 0 0
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67 8 1 0 0 0 0
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69 24 1 0 0 0 0
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M END
3D MOL for HMDB0302147 (Nisin A)HMDB0302147
RDKit 3D
Nisin A
459466 0 0 0 0 0 0 0 0999 V2000
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229459 1 0
M END
3D SDF for HMDB0302147 (Nisin A)
Mrv1533007131513262D
230237 0 0 0 0 999 V2000
6.7825 2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2348 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2460 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2577 4.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6854 8.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3399 8.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6781 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0535 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5446 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5007 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1491 3.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2411 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7067 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0622 8.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6771 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9974 0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7080 6.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6702 4.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6905 2.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6678 3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1352 2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8550 4.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0800 -1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5246 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2935 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6038 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9997 3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5750 2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9500 6.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8093 -5.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8488 2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2080 7.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4514 -5.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2379 4.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2772 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0088 6.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9368 -4.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6741 5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3285 5.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1479 0.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1467 2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1492 8.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3239 -6.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7691 4.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0742 5.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3363 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4292 7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2527 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4833 7.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3978 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4543 2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1628 8.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8364 -1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3711 7.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7283 4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2212 6.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5746 3.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5426 2.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9679 2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2934 4.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7010 4.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0210 3.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4380 3.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8305 8.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7691 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1515 7.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9948 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6282 -1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2079 2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0356 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8342 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5282 8.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3193 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2029 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3050 6.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2041 5.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9967 3.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3414 4.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0765 3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9575 7.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0399 -1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0585 3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0034 2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7508 5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6903 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6818 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2946 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8952 6.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5695 0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1957 6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5253 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3148 2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8049 3.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6013 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0266 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3842 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1050 4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7510 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8363 4.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4749 5.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8565 2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1827 7.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1943 3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5314 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9499 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9860 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7188 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1921 1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9264 6.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3836 3.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1960 5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3344 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8059 7.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1918 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9450 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0975 6.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9760 4.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8005 2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4935 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4341 6.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7055 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7069 6.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8274 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8348 5.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5925 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8832 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6774 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1263 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5711 3.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7706 5.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3932 3.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9180 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7099 2.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1999 5.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6332 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1148 6.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2164 -0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7776 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4224 1.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1317 4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1019 5.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2757 4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5250 -4.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4205 2.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4071 8.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9660 -7.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0500 1.3857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0087 1.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.4663 9.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.2871 -1.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5399 4.0932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3983 6.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8371 7.3115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1342 7.7663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9983 -2.2312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7166 8.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.0889 -1.7807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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26.0616 5.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3255 5.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3827 3.7602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3752 2.6817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0274 1.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8096 4.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9845 5.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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31.0107 1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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116 75 1 0 0 0 0
117 85 1 0 0 0 0
118 82 1 0 0 0 0
119 86 1 0 0 0 0
120 84 1 0 0 0 0
121 83 1 0 0 0 0
122 88 1 0 0 0 0
123 89 1 0 0 0 0
124 90 1 0 0 0 0
125 92 1 0 0 0 0
126 91 1 0 0 0 0
127 93 1 0 0 0 0
128 96 1 0 0 0 0
129 97 1 0 0 0 0
130 99 1 0 0 0 0
131 98 1 0 0 0 0
132 94 1 0 0 0 0
133 95 1 0 0 0 0
134100 1 0 0 0 0
135105 1 0 0 0 0
136109 1 0 0 0 0
137106 1 0 0 0 0
138107 1 0 0 0 0
139108 1 0 0 0 0
140110 1 0 0 0 0
141111 1 0 0 0 0
142112 1 0 0 0 0
143 87 1 0 0 0 0
144 41 1 0 0 0 0
145 42 1 0 0 0 0
146 43 1 0 0 0 0
147101 2 0 0 0 0
148105 1 0 0 0 0
149 52 1 0 0 0 0
149 64 2 0 0 0 0
150 53 1 0 0 0 0
150 65 2 0 0 0 0
151 55 1 4 0 0 0
151117 2 0 0 0 0
152 56 1 4 0 0 0
152134 2 0 0 0 0
153 54 1 4 0 0 0
153136 2 0 0 0 0
154 64 1 0 0 0 0
154 80 1 0 0 0 0
155 65 1 0 0 0 0
155 81 1 0 0 0 0
156 72 1 4 0 0 0
156102 2 0 0 0 0
157 73 1 4 0 0 0
157137 2 0 0 0 0
158 74 1 4 0 0 0
158138 2 0 0 0 0
159 75 1 4 0 0 0
159140 2 0 0 0 0
160 96 1 4 0 0 0
160104 2 0 0 0 0
161 97 1 4 0 0 0
161103 2 0 0 0 0
162 82 1 4 0 0 0
162135 2 0 0 0 0
163 83 1 4 0 0 0
163119 2 0 0 0 0
164 84 1 4 0 0 0
164128 2 0 0 0 0
165 85 1 4 0 0 0
165122 2 0 0 0 0
166 86 1 4 0 0 0
166125 2 0 0 0 0
167 87 1 4 0 0 0
167114 2 0 0 0 0
168 88 1 4 0 0 0
168113 2 0 0 0 0
169 89 1 4 0 0 0
169115 2 0 0 0 0
170 90 1 4 0 0 0
170130 2 0 0 0 0
171 92 1 4 0 0 0
171129 2 0 0 0 0
172 91 1 4 0 0 0
172139 2 0 0 0 0
173 93 1 4 0 0 0
173131 2 0 0 0 0
174 94 1 4 0 0 0
174118 2 0 0 0 0
175 95 1 4 0 0 0
175123 2 0 0 0 0
176 98 1 4 0 0 0
176124 2 0 0 0 0
177 99 1 4 0 0 0
177141 2 0 0 0 0
178106 1 4 0 0 0
178126 2 0 0 0 0
179108 1 4 0 0 0
179127 2 0 0 0 0
180107 1 4 0 0 0
180132 2 0 0 0 0
181111 1 4 0 0 0
181116 2 0 0 0 0
182109 1 4 0 0 0
182120 2 0 0 0 0
183110 1 4 0 0 0
183121 2 0 0 0 0
184112 1 4 0 0 0
184133 2 0 0 0 0
185 44 1 0 0 0 0
185100 1 0 0 0 0
185142 1 0 0 0 0
186 57 1 0 0 0 0
187101 1 0 0 0 0
188102 1 0 0 0 0
189103 1 0 0 0 0
190104 1 0 0 0 0
191113 1 0 0 0 0
192114 1 0 0 0 0
193115 1 0 0 0 0
194116 1 0 0 0 0
195117 1 0 0 0 0
196118 1 0 0 0 0
197119 1 0 0 0 0
198120 1 0 0 0 0
199121 1 0 0 0 0
200122 1 0 0 0 0
201123 1 0 0 0 0
202124 1 0 0 0 0
203125 1 0 0 0 0
204126 1 0 0 0 0
205127 1 0 0 0 0
206128 1 0 0 0 0
207129 1 0 0 0 0
208130 1 0 0 0 0
209131 1 0 0 0 0
210132 1 0 0 0 0
211133 1 0 0 0 0
212134 1 0 0 0 0
213135 1 0 0 0 0
214136 1 0 0 0 0
215137 1 0 0 0 0
216138 1 0 0 0 0
217139 1 0 0 0 0
218140 1 0 0 0 0
219141 1 0 0 0 0
220142 2 0 0 0 0
221143 2 0 0 0 0
222143 1 0 0 0 0
223 22 1 0 0 0 0
223 45 1 0 0 0 0
224 23 1 0 0 0 0
224 46 1 0 0 0 0
225 58 1 0 0 0 0
225 59 1 0 0 0 0
226 60 1 0 0 0 0
226 76 1 0 0 0 0
227 62 1 0 0 0 0
227 78 1 0 0 0 0
228 63 1 0 0 0 0
228 77 1 0 0 0 0
229 61 1 0 0 0 0
229 79 1 0 0 0 0
230 27 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302147
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(C)=C(\N=C(O)C(N)C(C)CC)C(O)=NC1CSCC(N=C(O)C(CC(C)C)N=C(O)C(=C)N=C(O)C(N=C1O)C(C)CC)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C2CCCN2C1=O)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C(CCSC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C1O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC2N=C(O)C(N=C(O)C(C)N=C1O)C(C)SCC(N=C(O)C(CC1=CN=CN1)N=C2O)C(O)=NC(CO)C(O)=NC(C(C)CC)C(O)=NC(CC1=CN=CN1)C(O)=NC(C(C)C)C(O)=NC(=C)C(O)=NC(CCCCN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27-
> <INCHI_KEY>
NVNLLIYOARQCIX-GSJOZIGCSA-N
> <FORMULA>
C143H230N42O37S7
> <MOLECULAR_WEIGHT>
3354.09
> <EXACT_MASS>
3351.545204732
> <JCHEM_ACCEPTOR_COUNT>
76
> <JCHEM_ATOM_COUNT>
459
> <JCHEM_AVERAGE_POLARIZABILITY>
349.9168348517861
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
42
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-{[2-({2-[(2-{[2-({2-[({7-[(6-amino-2-{[2-({2-[({21-[(6-amino-2-{[(10-{[(15-{[(2Z)-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-12-(butan-2-yl)-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)(hydroxy)methylidene]amino}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,11H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-3,6,12,15,21-pentahydroxy-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}hexanoic acid
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
11.645992699999999
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.8909951059151893
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5067140523986273
> <JCHEM_POLAR_SURFACE_AREA>
1326.240000000001
> <JCHEM_REFRACTIVITY>
874.7302000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-{[2-({2-[(2-{[2-({2-[({7-[(6-amino-2-{[2-({2-[({21-[(6-amino-2-{[(10-{[(15-{[(2Z)-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-12-(sec-butyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)(hydroxy)methylidene]amino}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-3,6,12,15,21-pentahydroxy-14-(3H-imidazol-4-ylmethyl)-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302147 (Nisin A)HMDB0302147
RDKit 3D
Nisin A
459466 0 0 0 0 0 0 0 0999 V2000
3.4774 -2.6009 9.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4873 -2.3264 8.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -2.3586 7.2026 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 -2.3865 6.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1748 -2.3834 5.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 -2.4395 4.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9628 -1.3736 3.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8447 -0.8658 3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1439 -1.3909 3.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 0.2983 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 1.2380 2.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 2.0376 3.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9501 1.7559 5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 2.7946 5.9984 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 3.7327 5.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 3.2928 3.8820 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -0.0703 0.9484 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5113 0.5690 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2364 1.9229 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 -0.0507 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 0.1874 -2.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 0.3222 -3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7386 0.1402 -4.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 0.5848 -4.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 -0.0314 -5.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 -0.5474 -5.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 1.0039 -4.2076 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 1.2335 -4.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 0.9156 -5.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 1.7329 -4.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 1.7127 -5.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 1.6279 -4.6840 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 1.0217 -6.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 0.8137 -7.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9792 -0.1954 -5.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4702 -1.4386 -5.9142 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 -2.6458 -5.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5849 -3.5709 -5.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 -3.5226 -5.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 -4.4312 -4.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0959 -2.8021 -6.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 -2.2600 -6.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0805 -1.2721 -7.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -2.4158 -5.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 -3.0162 -5.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6232 -3.4294 -5.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -3.1688 -6.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 -4.1342 -4.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 -5.3500 -5.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -6.6804 -5.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 -7.4678 -4.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 -8.8723 -4.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -9.6418 -3.5892 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8896 -3.2752 -4.7244 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7469 -3.5043 -3.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 -2.5940 -3.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 -4.5788 -2.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2092 -4.9914 -2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0900 -5.5343 -3.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 -7.1101 -4.2865 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8977 -7.7417 -5.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 -4.0993 -1.5736 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -4.1742 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7496 -4.7495 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 -3.6019 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1621 -4.8832 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -5.8438 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 -7.0189 1.1776 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 -5.5904 2.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 -2.7981 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -2.0589 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -1.7430 1.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1211 -1.5117 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 -0.0920 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 1.4058 -1.1543 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5449 2.8173 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 3.6948 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 3.8176 -2.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 5.1042 -2.4372 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 6.2329 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 6.1539 -2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 7.4757 -2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 7.3853 -2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 7.2346 -4.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3621 7.0260 -4.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 6.8915 -6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 6.6436 -7.1240 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 8.3169 -1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 8.0112 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 6.8038 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 9.0796 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 8.3981 2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 9.0767 3.7801 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7696 7.7448 4.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 7.0643 5.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 6.8220 3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5562 5.5507 4.1747 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 4.3787 3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 4.0370 2.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 3.2753 4.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 2.6047 4.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 1.3154 5.2000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -0.2989 4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9050 -1.3964 4.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1429 -0.8748 4.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 -1.1744 3.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 -2.3255 2.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9675 -0.9635 2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 -0.0204 2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0371 0.0483 1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2532 -1.9080 1.6254 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0428 -2.8877 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5323 -2.9719 3.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4514 -3.9573 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2434 -3.4475 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2253 -4.7364 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5644 -5.3116 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5605 -5.8726 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2142 -5.4078 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -2.3042 6.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -3.7037 5.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 -2.0915 7.2052 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -1.3105 8.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3744 -0.7535 8.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2615 -2.0570 8.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4712 -0.2582 10.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8351 0.3340 10.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 -0.3075 8.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 -0.9544 8.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 0.8763 8.4070 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.6644 -1.4079 -4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 -2.4685 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4686 -0.2969 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -1.3083 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9387 -0.7506 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0036 0.2221 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0275 2.1354 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 2.3329 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6531 1.4705 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3103 1.5798 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1204 3.0415 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -2.8924 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -4.0665 6.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -4.6886 5.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -4.7711 5.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 -2.3378 6.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 -0.9208 6.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 -1.6178 5.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7376 -2.2053 8.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3223 -3.1187 12.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 -1.8262 12.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 -1.3785 13.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 0.5608 12.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7458 0.0814 11.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 0.6715 14.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 0.3160 12.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 2.2915 11.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0652 2.7179 12.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 2.3089 13.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6991 3.7683 12.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8503 -0.0486 10.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0302147 (Nisin A)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 12.661 5.299 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.972 1.261 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 65.792 1.113 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.148 8.078 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 46.079 16.065 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 43.568 15.168 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 32.999 1.348 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 31.833 -1.052 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 58.883 -2.253 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 56.935 -3.736 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.212 7.025 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 22.850 -3.078 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 62.919 0.004 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 43.049 16.618 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 51.664 -2.912 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.128 0.698 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 47.988 12.769 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 38.584 9.298 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 49.822 4.555 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 51.647 7.370 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 30.119 4.230 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 50.129 8.202 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 41.216 -2.027 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.046 4.626 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 21.081 -0.275 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 64.594 2.080 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 20.533 7.405 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 44.007 3.854 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 33.507 12.963 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 51.911 -9.965 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 42.651 4.585 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 32.122 13.636 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 53.109 -10.931 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 24.711 9.247 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 45.317 4.663 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.616 11.427 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 52.149 -8.443 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 25.525 10.554 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 49.147 11.053 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 43.209 0.321 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 41.340 3.776 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 32.012 15.172 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 52.871 -12.453 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 25.702 8.069 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 50.539 10.837 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 41.694 0.597 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 45.601 13.441 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 30.338 1.158 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 56.902 13.407 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 58.609 -1.660 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 40.048 5.145 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 56.304 16.085 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 61.295 -2.225 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 38.026 14.822 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 46.159 7.917 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 30.280 12.793 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 62.673 7.057 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 23.413 4.523 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 26.073 4.713 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 41.614 8.745 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 31.175 8.165 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 56.039 7.003 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 53.084 7.175 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 53.817 15.929 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 61.169 -4.714 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 45.083 14.891 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 31.724 0.485 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 57.173 -2.215 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 15.321 5.489 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 22.466 -0.948 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 63.157 1.525 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 42.053 15.444 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 52.863 -3.879 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 26.512 -1.432 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 49.103 11.706 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 39.581 10.472 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 50.394 5.985 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 52.904 8.259 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 30.009 5.766 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 55.921 14.594 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 59.808 -2.627 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 20.642 5.869 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 46.673 3.932 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 35.001 10.754 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 47.955 10.173 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 44.206 1.495 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 50.950 -7.476 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 44.604 12.267 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 29.063 0.295 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 56.365 11.964 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 58.847 -0.139 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 41.654 4.671 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 61.236 6.502 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 23.522 2.987 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 26.183 3.177 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 32.451 9.028 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 43.129 8.469 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 57.402 7.881 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 53.828 8.881 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 27.020 10.184 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 38.932 4.084 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 39.541 14.546 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 45.163 6.743 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 30.859 11.366 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 16.706 4.816 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 55.974 -1.248 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 23.742 -0.085 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 61.959 2.492 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 39.063 11.922 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 49.249 7.088 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 52.633 9.832 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 28.624 6.439 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 42.571 13.994 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 52.625 -5.400 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 27.897 -2.105 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 50.582 12.228 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 48.489 9.210 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 22.028 5.196 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 45.721 1.218 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 36.277 11.617 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 47.984 4.740 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 46.119 11.991 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 27.678 0.968 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 57.558 10.914 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 42.173 3.221 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 57.649 0.828 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 60.998 4.981 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 33.836 8.355 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 42.133 7.295 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 53.705 10.752 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 58.601 6.914 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 22.247 2.124 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 27.458 4.040 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 28.373 11.188 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 17.982 5.679 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 37.548 12.198 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 54.537 -1.802 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 23.852 -1.622 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 60.522 1.938 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 48.779 8.601 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 54.324 9.917 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 28.515 7.975 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 49.513 -8.031 0.000 0.00 0.00 C+0 HETATM 144 N UNK 0 39.985 4.507 0.000 0.00 0.00 N+0 HETATM 145 N UNK 0 30.627 15.845 0.000 0.00 0.00 N+0 HETATM 146 N UNK 0 54.070 -13.420 0.000 0.00 0.00 N+0 HETATM 147 N UNK 0 39.293 2.587 0.000 0.00 0.00 N+0 HETATM 148 N UNK 0 16.816 3.280 0.000 0.00 0.00 N+0 HETATM 149 N UNK 0 55.004 16.910 0.000 0.00 0.00 N+0 HETATM 150 N UNK 0 62.136 -3.515 0.000 0.00 0.00 N+0 HETATM 151 N UNK 0 47.675 7.641 0.000 0.00 0.00 N+0 HETATM 152 N UNK 0 28.743 12.683 0.000 0.00 0.00 N+0 HETATM 153 N UNK 0 37.029 13.648 0.000 0.00 0.00 N+0 HETATM 154 N UNK 0 54.384 14.497 0.000 0.00 0.00 N+0 HETATM 155 N UNK 0 59.730 -4.165 0.000 0.00 0.00 N+0 HETATM 156 N UNK 0 40.538 15.720 0.000 0.00 0.00 N+0 HETATM 157 N UNK 0 54.299 -3.324 0.000 0.00 0.00 N+0 HETATM 158 N UNK 0 25.237 -2.295 0.000 0.00 0.00 N+0 HETATM 159 N UNK 0 48.648 10.194 0.000 0.00 0.00 N+0 HETATM 160 N UNK 0 32.341 10.564 0.000 0.00 0.00 N+0 HETATM 161 N UNK 0 43.648 7.019 0.000 0.00 0.00 N+0 HETATM 162 N UNK 0 19.367 5.006 0.000 0.00 0.00 N+0 HETATM 163 N UNK 0 46.718 2.392 0.000 0.00 0.00 N+0 HETATM 164 N UNK 0 35.111 9.218 0.000 0.00 0.00 N+0 HETATM 165 N UNK 0 46.638 10.541 0.000 0.00 0.00 N+0 HETATM 166 N UNK 0 43.688 2.945 0.000 0.00 0.00 N+0 HETATM 167 N UNK 0 51.188 -5.955 0.000 0.00 0.00 N+0 HETATM 168 N UNK 0 44.086 13.717 0.000 0.00 0.00 N+0 HETATM 169 N UNK 0 29.173 -1.242 0.000 0.00 0.00 N+0 HETATM 170 N UNK 0 54.781 11.949 0.000 0.00 0.00 N+0 HETATM 171 N UNK 0 42.651 5.845 0.000 0.00 0.00 N+0 HETATM 172 N UNK 0 60.284 0.416 0.000 0.00 0.00 N+0 HETATM 173 N UNK 0 60.037 7.469 0.000 0.00 0.00 N+0 HETATM 174 N UNK 0 22.137 3.660 0.000 0.00 0.00 N+0 HETATM 175 N UNK 0 27.568 2.504 0.000 0.00 0.00 N+0 HETATM 176 N UNK 0 57.965 9.382 0.000 0.00 0.00 N+0 HETATM 177 N UNK 0 55.433 8.916 0.000 0.00 0.00 N+0 HETATM 178 N UNK 0 56.212 0.274 0.000 0.00 0.00 N+0 HETATM 179 N UNK 0 62.197 4.014 0.000 0.00 0.00 N+0 HETATM 180 N UNK 0 22.357 0.588 0.000 0.00 0.00 N+0 HETATM 181 N UNK 0 51.623 11.074 0.000 0.00 0.00 N+0 HETATM 182 N UNK 0 38.066 10.748 0.000 0.00 0.00 N+0 HETATM 183 N UNK 0 47.939 6.280 0.000 0.00 0.00 N+0 HETATM 184 N UNK 0 27.349 5.576 0.000 0.00 0.00 N+0 HETATM 185 N UNK 0 27.129 8.648 0.000 0.00 0.00 N+0 HETATM 186 O UNK 0 63.871 6.090 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 37.455 4.519 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 40.059 13.096 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 45.681 5.293 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 30.304 10.613 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 41.574 12.820 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 53.823 -6.367 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 28.007 -3.641 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 50.962 13.720 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 50.027 9.279 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 23.303 6.059 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 46.239 -0.232 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 36.167 13.153 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 49.339 4.009 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 47.116 13.165 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 26.402 0.105 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 58.868 11.725 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 41.176 2.047 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 57.887 2.350 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 59.561 4.426 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 33.945 6.819 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 40.618 7.571 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 52.250 11.257 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 58.363 5.393 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 20.862 2.797 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 28.844 3.367 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 29.655 10.334 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 17.872 7.215 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 36.551 11.024 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 53.339 -0.836 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 22.576 -2.485 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 59.323 2.904 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 47.267 8.307 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 54.840 11.368 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 29.790 8.838 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 48.315 -7.064 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 49.275 -9.552 0.000 0.00 0.00 O+0 HETATM 223 S UNK 0 51.095 9.401 0.000 0.00 0.00 S+0 HETATM 224 S UNK 0 40.698 -0.577 0.000 0.00 0.00 S+0 HETATM 225 S UNK 0 24.688 5.386 0.000 0.00 0.00 S+0 HETATM 226 S UNK 0 41.096 10.195 0.000 0.00 0.00 S+0 HETATM 227 S UNK 0 54.449 7.394 0.000 0.00 0.00 S+0 HETATM 228 S UNK 0 51.968 5.995 0.000 0.00 0.00 S+0 HETATM 229 S UNK 0 31.285 6.629 0.000 0.00 0.00 S+0 HETATM 230 H UNK 0 21.808 8.268 0.000 0.00 0.00 H+0 CONECT 1 24 CONECT 2 25 CONECT 3 26 CONECT 4 27 CONECT 5 66 CONECT 6 66 CONECT 7 67 CONECT 8 67 CONECT 9 68 CONECT 10 68 CONECT 11 69 CONECT 12 70 CONECT 13 71 CONECT 14 72 CONECT 15 73 CONECT 16 74 CONECT 17 75 CONECT 18 76 CONECT 19 77 CONECT 20 78 CONECT 21 79 CONECT 22 223 CONECT 23 224 CONECT 24 1 69 CONECT 25 2 70 CONECT 26 3 71 CONECT 27 4 82 230 CONECT 28 31 35 CONECT 29 32 36 CONECT 30 33 37 CONECT 31 28 41 CONECT 32 29 42 CONECT 33 30 43 CONECT 34 38 44 CONECT 35 28 83 CONECT 36 29 84 CONECT 37 30 87 CONECT 38 34 100 CONECT 39 45 85 CONECT 40 46 86 CONECT 41 31 144 CONECT 42 32 145 CONECT 43 33 146 CONECT 44 34 185 CONECT 45 39 223 CONECT 46 40 224 CONECT 47 66 88 CONECT 48 67 89 CONECT 49 80 90 CONECT 50 81 91 CONECT 51 92 101 CONECT 52 80 149 CONECT 53 81 150 CONECT 54 102 153 CONECT 55 103 151 CONECT 56 104 152 CONECT 57 93 186 CONECT 58 94 225 CONECT 59 95 225 CONECT 60 97 226 CONECT 61 96 229 CONECT 62 98 227 CONECT 63 99 228 CONECT 64 149 154 CONECT 65 150 155 CONECT 66 5 6 47 CONECT 67 7 8 48 CONECT 68 9 10 106 CONECT 69 11 24 105 CONECT 70 12 25 107 CONECT 71 13 26 108 CONECT 72 14 113 156 CONECT 73 15 114 157 CONECT 74 16 115 158 CONECT 75 17 116 159 CONECT 76 18 109 226 CONECT 77 19 110 228 CONECT 78 20 111 227 CONECT 79 21 112 229 CONECT 80 49 52 154 CONECT 81 50 53 155 CONECT 82 27 118 162 CONECT 83 35 121 163 CONECT 84 36 120 164 CONECT 85 39 117 165 CONECT 86 40 119 166 CONECT 87 37 143 167 CONECT 88 47 122 168 CONECT 89 48 123 169 CONECT 90 49 124 170 CONECT 91 50 126 172 CONECT 92 51 125 171 CONECT 93 57 127 173 CONECT 94 58 132 174 CONECT 95 59 133 175 CONECT 96 61 128 160 CONECT 97 60 129 161 CONECT 98 62 131 176 CONECT 99 63 130 177 CONECT 100 38 134 185 CONECT 101 51 147 187 CONECT 102 54 156 188 CONECT 103 55 161 189 CONECT 104 56 160 190 CONECT 105 69 135 148 CONECT 106 68 137 178 CONECT 107 70 138 180 CONECT 108 71 139 179 CONECT 109 76 136 182 CONECT 110 77 140 183 CONECT 111 78 141 181 CONECT 112 79 142 184 CONECT 113 72 168 191 CONECT 114 73 167 192 CONECT 115 74 169 193 CONECT 116 75 181 194 CONECT 117 85 151 195 CONECT 118 82 174 196 CONECT 119 86 163 197 CONECT 120 84 182 198 CONECT 121 83 183 199 CONECT 122 88 165 200 CONECT 123 89 175 201 CONECT 124 90 176 202 CONECT 125 92 166 203 CONECT 126 91 178 204 CONECT 127 93 179 205 CONECT 128 96 164 206 CONECT 129 97 171 207 CONECT 130 99 170 208 CONECT 131 98 173 209 CONECT 132 94 180 210 CONECT 133 95 184 211 CONECT 134 100 152 212 CONECT 135 105 162 213 CONECT 136 109 153 214 CONECT 137 106 157 215 CONECT 138 107 158 216 CONECT 139 108 172 217 CONECT 140 110 159 218 CONECT 141 111 177 219 CONECT 142 112 185 220 CONECT 143 87 221 222 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 101 CONECT 148 105 CONECT 149 52 64 CONECT 150 53 65 CONECT 151 55 117 CONECT 152 56 134 CONECT 153 54 136 CONECT 154 64 80 CONECT 155 65 81 CONECT 156 72 102 CONECT 157 73 137 CONECT 158 74 138 CONECT 159 75 140 CONECT 160 96 104 CONECT 161 97 103 CONECT 162 82 135 CONECT 163 83 119 CONECT 164 84 128 CONECT 165 85 122 CONECT 166 86 125 CONECT 167 87 114 CONECT 168 88 113 CONECT 169 89 115 CONECT 170 90 130 CONECT 171 92 129 CONECT 172 91 139 CONECT 173 93 131 CONECT 174 94 118 CONECT 175 95 123 CONECT 176 98 124 CONECT 177 99 141 CONECT 178 106 126 CONECT 179 108 127 CONECT 180 107 132 CONECT 181 111 116 CONECT 182 109 120 CONECT 183 110 121 CONECT 184 112 133 CONECT 185 44 100 142 CONECT 186 57 CONECT 187 101 CONECT 188 102 CONECT 189 103 CONECT 190 104 CONECT 191 113 CONECT 192 114 CONECT 193 115 CONECT 194 116 CONECT 195 117 CONECT 196 118 CONECT 197 119 CONECT 198 120 CONECT 199 121 CONECT 200 122 CONECT 201 123 CONECT 202 124 CONECT 203 125 CONECT 204 126 CONECT 205 127 CONECT 206 128 CONECT 207 129 CONECT 208 130 CONECT 209 131 CONECT 210 132 CONECT 211 133 CONECT 212 134 CONECT 213 135 CONECT 214 136 CONECT 215 137 CONECT 216 138 CONECT 217 139 CONECT 218 140 CONECT 219 141 CONECT 220 142 CONECT 221 143 CONECT 222 143 CONECT 223 22 45 CONECT 224 23 46 CONECT 225 58 59 CONECT 226 60 76 CONECT 227 62 78 CONECT 228 63 77 CONECT 229 61 79 CONECT 230 27 MASTER 0 0 0 0 0 0 0 0 230 0 474 0 END 3D PDB for HMDB0302147 (Nisin A)COMPND HMDB0302147 HETATM 1 C1 UNL 1 3.477 -2.601 9.423 1.00 0.00 C HETATM 2 C2 UNL 1 4.487 -2.326 8.539 1.00 0.00 C HETATM 3 N1 UNL 1 4.215 -2.359 7.203 1.00 0.00 N HETATM 4 C3 UNL 1 4.775 -2.386 6.092 1.00 0.00 C HETATM 5 O1 UNL 1 6.175 -2.383 5.989 1.00 0.00 O HETATM 6 C4 UNL 1 3.969 -2.440 4.841 1.00 0.00 C HETATM 7 N2 UNL 1 3.963 -1.374 3.950 1.00 0.00 N HETATM 8 C5 UNL 1 4.845 -0.866 3.193 1.00 0.00 C HETATM 9 O2 UNL 1 6.144 -1.391 3.158 1.00 0.00 O HETATM 10 C6 UNL 1 4.510 0.298 2.303 1.00 0.00 C HETATM 11 C7 UNL 1 3.506 1.238 2.803 1.00 0.00 C HETATM 12 C8 UNL 1 3.971 2.038 3.988 1.00 0.00 C HETATM 13 C9 UNL 1 3.950 1.756 5.283 1.00 0.00 C HETATM 14 N3 UNL 1 4.477 2.795 5.998 1.00 0.00 N HETATM 15 C10 UNL 1 4.827 3.733 5.137 1.00 0.00 C HETATM 16 N4 UNL 1 4.531 3.293 3.882 1.00 0.00 N HETATM 17 N5 UNL 1 4.608 -0.070 0.948 1.00 0.00 N HETATM 18 C11 UNL 1 4.511 0.569 -0.130 1.00 0.00 C HETATM 19 O3 UNL 1 4.236 1.923 -0.010 1.00 0.00 O HETATM 20 C12 UNL 1 4.693 -0.051 -1.492 1.00 0.00 C HETATM 21 N6 UNL 1 3.692 0.187 -2.370 1.00 0.00 N HETATM 22 C13 UNL 1 3.438 0.322 -3.563 1.00 0.00 C HETATM 23 O4 UNL 1 4.739 0.140 -4.119 1.00 0.00 O HETATM 24 C14 UNL 1 2.374 0.585 -4.510 1.00 0.00 C HETATM 25 C15 UNL 1 2.700 -0.031 -5.836 1.00 0.00 C HETATM 26 O5 UNL 1 3.975 -0.547 -5.961 1.00 0.00 O HETATM 27 N7 UNL 1 1.110 1.004 -4.208 1.00 0.00 N HETATM 28 C16 UNL 1 -0.062 1.233 -4.554 1.00 0.00 C HETATM 29 O6 UNL 1 -0.203 0.916 -5.850 1.00 0.00 O HETATM 30 C17 UNL 1 -1.322 1.733 -4.061 1.00 0.00 C HETATM 31 C18 UNL 1 -2.406 1.713 -5.168 1.00 0.00 C HETATM 32 S1 UNL 1 -4.074 1.628 -4.684 1.00 0.00 S HETATM 33 C19 UNL 1 -5.141 1.022 -6.003 1.00 0.00 C HETATM 34 C20 UNL 1 -4.540 0.814 -7.327 1.00 0.00 C HETATM 35 C21 UNL 1 -5.979 -0.195 -5.589 1.00 0.00 C HETATM 36 N8 UNL 1 -5.470 -1.439 -5.914 1.00 0.00 N HETATM 37 C22 UNL 1 -5.486 -2.646 -5.903 1.00 0.00 C HETATM 38 O7 UNL 1 -6.585 -3.571 -5.903 1.00 0.00 O HETATM 39 C23 UNL 1 -4.207 -3.523 -5.885 1.00 0.00 C HETATM 40 C24 UNL 1 -4.397 -4.431 -4.711 1.00 0.00 C HETATM 41 N9 UNL 1 -3.096 -2.802 -6.105 1.00 0.00 N HETATM 42 C25 UNL 1 -1.948 -2.260 -6.269 1.00 0.00 C HETATM 43 O8 UNL 1 -2.081 -1.272 -7.275 1.00 0.00 O HETATM 44 C26 UNL 1 -0.699 -2.416 -5.713 1.00 0.00 C HETATM 45 N10 UNL 1 0.499 -3.016 -5.461 1.00 0.00 N HETATM 46 C27 UNL 1 1.623 -3.429 -5.586 1.00 0.00 C HETATM 47 O9 UNL 1 2.235 -3.169 -6.835 1.00 0.00 O HETATM 48 C28 UNL 1 2.690 -4.134 -4.929 1.00 0.00 C HETATM 49 C29 UNL 1 3.291 -5.350 -5.537 1.00 0.00 C HETATM 50 C30 UNL 1 2.789 -6.680 -5.705 1.00 0.00 C HETATM 51 C31 UNL 1 2.591 -7.468 -4.425 1.00 0.00 C HETATM 52 C32 UNL 1 2.196 -8.872 -4.800 1.00 0.00 C HETATM 53 N11 UNL 1 1.971 -9.642 -3.589 1.00 0.00 N HETATM 54 N12 UNL 1 3.890 -3.275 -4.724 1.00 0.00 N HETATM 55 C33 UNL 1 4.747 -3.504 -3.831 1.00 0.00 C HETATM 56 O10 UNL 1 5.833 -2.594 -3.772 1.00 0.00 O HETATM 57 C34 UNL 1 4.820 -4.579 -2.817 1.00 0.00 C HETATM 58 C35 UNL 1 6.209 -4.991 -2.510 1.00 0.00 C HETATM 59 C36 UNL 1 7.090 -5.534 -3.560 1.00 0.00 C HETATM 60 S2 UNL 1 6.543 -7.110 -4.286 1.00 0.00 S HETATM 61 C37 UNL 1 7.898 -7.742 -5.309 1.00 0.00 C HETATM 62 N13 UNL 1 4.198 -4.099 -1.574 1.00 0.00 N HETATM 63 C38 UNL 1 4.588 -4.174 -0.411 1.00 0.00 C HETATM 64 O11 UNL 1 5.750 -4.750 0.014 1.00 0.00 O HETATM 65 C39 UNL 1 3.766 -3.602 0.754 1.00 0.00 C HETATM 66 C40 UNL 1 3.162 -4.883 1.368 1.00 0.00 C HETATM 67 C41 UNL 1 4.193 -5.844 1.768 1.00 0.00 C HETATM 68 N14 UNL 1 4.255 -7.019 1.178 1.00 0.00 N HETATM 69 O12 UNL 1 5.125 -5.590 2.753 1.00 0.00 O HETATM 70 N15 UNL 1 2.760 -2.798 0.308 1.00 0.00 N HETATM 71 C42 UNL 1 1.809 -2.059 0.501 1.00 0.00 C HETATM 72 O13 UNL 1 1.355 -1.743 1.763 1.00 0.00 O HETATM 73 C43 UNL 1 1.121 -1.512 -0.744 1.00 0.00 C HETATM 74 C44 UNL 1 0.646 -0.092 -0.620 1.00 0.00 C HETATM 75 S3 UNL 1 0.959 1.406 -1.154 1.00 0.00 S HETATM 76 C45 UNL 1 1.545 2.817 -1.743 1.00 0.00 C HETATM 77 C46 UNL 1 1.456 3.695 -0.437 1.00 0.00 C HETATM 78 C47 UNL 1 1.189 3.818 -2.809 1.00 0.00 C HETATM 79 N16 UNL 1 1.800 5.104 -2.437 1.00 0.00 N HETATM 80 C48 UNL 1 1.098 6.233 -2.420 1.00 0.00 C HETATM 81 O14 UNL 1 -0.222 6.154 -2.740 1.00 0.00 O HETATM 82 C49 UNL 1 1.749 7.476 -2.097 1.00 0.00 C HETATM 83 C50 UNL 1 3.209 7.385 -2.638 1.00 0.00 C HETATM 84 C51 UNL 1 3.079 7.235 -4.113 1.00 0.00 C HETATM 85 C52 UNL 1 4.362 7.026 -4.863 1.00 0.00 C HETATM 86 C53 UNL 1 3.946 6.892 -6.347 1.00 0.00 C HETATM 87 N17 UNL 1 5.130 6.644 -7.124 1.00 0.00 N HETATM 88 N18 UNL 1 1.689 8.317 -1.017 1.00 0.00 N HETATM 89 C54 UNL 1 1.174 8.011 0.163 1.00 0.00 C HETATM 90 O15 UNL 1 0.655 6.804 0.392 1.00 0.00 O HETATM 91 C55 UNL 1 1.194 9.080 1.226 1.00 0.00 C HETATM 92 C56 UNL 1 1.340 8.398 2.549 1.00 0.00 C HETATM 93 S4 UNL 1 0.170 9.077 3.780 1.00 0.00 S HETATM 94 C57 UNL 1 -0.770 7.745 4.573 1.00 0.00 C HETATM 95 C58 UNL 1 0.154 7.064 5.531 1.00 0.00 C HETATM 96 C59 UNL 1 -1.387 6.822 3.532 1.00 0.00 C HETATM 97 N19 UNL 1 -1.556 5.551 4.175 1.00 0.00 N HETATM 98 C60 UNL 1 -1.241 4.379 3.778 1.00 0.00 C HETATM 99 O16 UNL 1 -0.661 4.037 2.661 1.00 0.00 O HETATM 100 C61 UNL 1 -1.658 3.275 4.829 1.00 0.00 C HETATM 101 C62 UNL 1 -2.872 2.605 4.206 1.00 0.00 C HETATM 102 S5 UNL 1 -3.552 1.315 5.200 1.00 0.00 S HETATM 103 C63 UNL 1 -2.830 -0.299 4.901 1.00 0.00 C HETATM 104 C64 UNL 1 -3.905 -1.396 4.917 1.00 0.00 C HETATM 105 N20 UNL 1 -5.143 -0.875 4.455 1.00 0.00 N HETATM 106 C65 UNL 1 -5.806 -1.174 3.515 1.00 0.00 C HETATM 107 O17 UNL 1 -5.035 -2.326 2.800 1.00 0.00 O HETATM 108 C66 UNL 1 -6.967 -0.963 2.722 1.00 0.00 C HETATM 109 C67 UNL 1 -7.877 -0.020 2.893 1.00 0.00 C HETATM 110 C68 UNL 1 -9.037 0.048 1.939 1.00 0.00 C HETATM 111 N21 UNL 1 -7.253 -1.908 1.625 1.00 0.00 N HETATM 112 C69 UNL 1 -8.043 -2.888 1.991 1.00 0.00 C HETATM 113 O18 UNL 1 -8.532 -2.972 3.298 1.00 0.00 O HETATM 114 C70 UNL 1 -8.451 -3.957 1.064 1.00 0.00 C HETATM 115 N22 UNL 1 -9.243 -3.447 -0.008 1.00 0.00 N HETATM 116 C71 UNL 1 -7.225 -4.736 0.618 1.00 0.00 C HETATM 117 C72 UNL 1 -6.564 -5.312 1.853 1.00 0.00 C HETATM 118 C73 UNL 1 -7.561 -5.873 -0.307 1.00 0.00 C HETATM 119 C74 UNL 1 -8.214 -5.408 -1.580 1.00 0.00 C HETATM 120 C75 UNL 1 -3.872 -2.304 6.037 1.00 0.00 C HETATM 121 O19 UNL 1 -3.767 -3.704 5.660 1.00 0.00 O HETATM 122 N23 UNL 1 -3.915 -2.092 7.205 1.00 0.00 N HETATM 123 C76 UNL 1 -3.999 -1.310 8.350 1.00 0.00 C HETATM 124 C77 UNL 1 -5.374 -0.754 8.594 1.00 0.00 C HETATM 125 C78 UNL 1 -6.262 -2.057 8.665 1.00 0.00 C HETATM 126 C79 UNL 1 -5.471 -0.258 10.031 1.00 0.00 C HETATM 127 C80 UNL 1 -6.835 0.334 10.309 1.00 0.00 C HETATM 128 C81 UNL 1 -2.903 -0.307 8.277 1.00 0.00 C HETATM 129 O20 UNL 1 -1.661 -0.954 8.021 1.00 0.00 O HETATM 130 N24 UNL 1 -2.927 0.876 8.407 1.00 0.00 N HETATM 131 C82 UNL 1 -3.614 2.065 8.654 1.00 0.00 C HETATM 132 C83 UNL 1 -4.743 2.547 8.206 1.00 0.00 C HETATM 133 C84 UNL 1 -2.891 2.938 9.647 1.00 0.00 C HETATM 134 O21 UNL 1 -3.529 3.118 10.880 1.00 0.00 O HETATM 135 N25 UNL 1 -1.742 3.507 9.412 1.00 0.00 N HETATM 136 C85 UNL 1 -1.052 3.360 8.104 1.00 0.00 C HETATM 137 C86 UNL 1 0.347 3.793 8.181 1.00 0.00 C HETATM 138 C87 UNL 1 1.180 2.954 9.145 1.00 0.00 C HETATM 139 C88 UNL 1 0.665 2.949 10.541 1.00 0.00 C HETATM 140 C89 UNL 1 1.527 1.599 8.593 1.00 0.00 C HETATM 141 C90 UNL 1 -1.839 4.203 7.158 1.00 0.00 C HETATM 142 O22 UNL 1 -2.481 5.312 7.804 1.00 0.00 O HETATM 143 N26 UNL 1 -1.941 3.999 5.964 1.00 0.00 N HETATM 144 C91 UNL 1 -2.810 7.279 3.264 1.00 0.00 C HETATM 145 O23 UNL 1 -3.572 7.159 4.301 1.00 0.00 O HETATM 146 N27 UNL 1 -3.357 7.784 2.096 1.00 0.00 N HETATM 147 C92 UNL 1 -4.520 7.230 1.348 1.00 0.00 C HETATM 148 C93 UNL 1 -5.371 8.475 1.173 1.00 0.00 C HETATM 149 C94 UNL 1 -4.420 9.604 1.068 1.00 0.00 C HETATM 150 C95 UNL 1 -3.035 8.958 1.361 1.00 0.00 C HETATM 151 C96 UNL 1 -2.451 8.799 0.020 1.00 0.00 C HETATM 152 O24 UNL 1 -2.563 7.657 -0.700 1.00 0.00 O HETATM 153 N28 UNL 1 -1.819 9.855 -0.414 1.00 0.00 N HETATM 154 C97 UNL 1 -1.709 11.056 0.390 1.00 0.00 C HETATM 155 C98 UNL 1 -0.571 10.874 1.396 1.00 0.00 C HETATM 156 O25 UNL 1 -0.646 11.821 2.405 1.00 0.00 O HETATM 157 N29 UNL 1 0.178 9.967 1.161 1.00 0.00 N HETATM 158 C99 UNL 1 1.740 3.776 -4.216 1.00 0.00 C HETATM 159 O26 UNL 1 3.206 3.953 -4.030 1.00 0.00 O HETATM 160 N30 UNL 1 1.600 3.679 -5.420 1.00 0.00 N HETATM 161 CA0 UNL 1 1.029 3.532 -6.681 1.00 0.00 C HETATM 162 CA1 UNL 1 1.416 2.591 -7.755 1.00 0.00 C HETATM 163 O27 UNL 1 2.728 3.117 -8.148 1.00 0.00 O HETATM 164 N31 UNL 1 1.124 1.586 -8.441 1.00 0.00 N HETATM 165 CA2 UNL 1 0.503 0.493 -8.988 1.00 0.00 C HETATM 166 CA3 UNL 1 -0.928 0.708 -9.481 1.00 0.00 C HETATM 167 CA4 UNL 1 0.902 -0.942 -8.940 1.00 0.00 C HETATM 168 O28 UNL 1 2.343 -0.957 -8.868 1.00 0.00 O HETATM 169 N32 UNL 1 0.331 -2.054 -8.943 1.00 0.00 N HETATM 170 CA5 UNL 1 -0.261 -3.265 -8.945 1.00 0.00 C HETATM 171 CA6 UNL 1 -0.260 -3.866 -10.346 1.00 0.00 C HETATM 172 CA7 UNL 1 -0.895 -3.281 -11.488 1.00 0.00 C HETATM 173 CA8 UNL 1 -0.414 -1.969 -11.966 1.00 0.00 C HETATM 174 CA9 UNL 1 -2.419 -3.206 -11.409 1.00 0.00 C HETATM 175 CB0 UNL 1 -0.099 -4.472 -8.083 1.00 0.00 C HETATM 176 O29 UNL 1 0.994 -5.247 -8.713 1.00 0.00 O HETATM 177 N33 UNL 1 -0.397 -5.173 -7.077 1.00 0.00 N HETATM 178 CB1 UNL 1 -0.970 -5.639 -5.923 1.00 0.00 C HETATM 179 CB2 UNL 1 -1.923 -6.762 -6.463 1.00 0.00 C HETATM 180 CB3 UNL 1 -1.221 -7.819 -7.208 1.00 0.00 C HETATM 181 S6 UNL 1 -2.457 -9.039 -7.815 1.00 0.00 S HETATM 182 CB4 UNL 1 -1.651 -10.360 -8.733 1.00 0.00 C HETATM 183 CB5 UNL 1 -0.556 -5.913 -4.520 1.00 0.00 C HETATM 184 O30 UNL 1 -0.612 -7.370 -4.470 1.00 0.00 O HETATM 185 N34 UNL 1 -0.209 -5.254 -3.481 1.00 0.00 N HETATM 186 CB6 UNL 1 0.177 -4.858 -2.262 1.00 0.00 C HETATM 187 CB7 UNL 1 -0.208 -3.686 -1.400 1.00 0.00 C HETATM 188 O31 UNL 1 -1.548 -3.882 -0.904 1.00 0.00 O HETATM 189 N35 UNL 1 0.202 -2.610 -0.960 1.00 0.00 N HETATM 190 CB8 UNL 1 -1.205 -2.281 -4.230 1.00 0.00 C HETATM 191 CB9 UNL 1 0.042 -1.798 -3.752 1.00 0.00 C HETATM 192 S7 UNL 1 -2.727 -1.493 -3.969 1.00 0.00 S HETATM 193 CC0 UNL 1 -3.571 -1.890 -2.480 1.00 0.00 C HETATM 194 CC1 UNL 1 -4.944 -1.215 -2.367 1.00 0.00 C HETATM 195 N36 UNL 1 -5.263 -0.329 -3.389 1.00 0.00 N HETATM 196 CC2 UNL 1 -6.155 0.093 -4.115 1.00 0.00 C HETATM 197 O32 UNL 1 -7.305 0.805 -3.838 1.00 0.00 O HETATM 198 CC3 UNL 1 -4.803 -0.395 -1.079 1.00 0.00 C HETATM 199 O33 UNL 1 -4.461 -1.244 -0.045 1.00 0.00 O HETATM 200 N37 UNL 1 -5.003 0.793 -1.191 1.00 0.00 N HETATM 201 CC4 UNL 1 -4.184 1.917 -1.671 1.00 0.00 C HETATM 202 CC5 UNL 1 -4.208 2.791 -0.346 1.00 0.00 C HETATM 203 CC6 UNL 1 -5.644 3.106 -0.072 1.00 0.00 C HETATM 204 CC7 UNL 1 -6.029 3.816 1.063 1.00 0.00 C HETATM 205 N38 UNL 1 -7.388 3.922 0.983 1.00 0.00 N HETATM 206 CC8 UNL 1 -7.804 3.309 -0.148 1.00 0.00 C HETATM 207 N39 UNL 1 -6.724 2.807 -0.791 1.00 0.00 N HETATM 208 CC9 UNL 1 -2.885 1.579 -2.116 1.00 0.00 C HETATM 209 O34 UNL 1 -2.426 0.943 -0.704 1.00 0.00 O HETATM 210 N40 UNL 1 -1.961 1.487 -2.885 1.00 0.00 N HETATM 211 CD0 UNL 1 6.141 0.269 -1.807 1.00 0.00 C HETATM 212 CD1 UNL 1 6.984 -0.380 -0.692 1.00 0.00 C HETATM 213 CD2 UNL 1 6.517 1.696 -1.840 1.00 0.00 C HETATM 214 CD3 UNL 1 7.991 1.931 -2.129 1.00 0.00 C HETATM 215 CD4 UNL 1 2.520 -2.825 5.161 1.00 0.00 C HETATM 216 CD5 UNL 1 2.532 -4.184 5.831 1.00 0.00 C HETATM 217 CD6 UNL 1 1.793 -1.857 5.998 1.00 0.00 C HETATM 218 CD7 UNL 1 5.775 -2.039 9.200 1.00 0.00 C HETATM 219 O35 UNL 1 6.861 -1.732 8.362 1.00 0.00 O HETATM 220 N41 UNL 1 5.909 -2.074 10.381 1.00 0.00 N HETATM 221 CD8 UNL 1 6.230 -2.069 11.680 1.00 0.00 C HETATM 222 CD9 UNL 1 5.252 -1.337 12.591 1.00 0.00 C HETATM 223 CE0 UNL 1 5.117 0.091 12.164 1.00 0.00 C HETATM 224 CE1 UNL 1 4.124 0.814 13.060 1.00 0.00 C HETATM 225 CE2 UNL 1 4.054 2.253 12.619 1.00 0.00 C HETATM 226 N42 UNL 1 3.100 2.985 13.430 1.00 0.00 N HETATM 227 CE3 UNL 1 7.615 -1.505 11.919 1.00 0.00 C HETATM 228 O36 UNL 1 8.108 -1.609 13.044 1.00 0.00 O HETATM 229 O37 UNL 1 8.274 -0.894 10.859 1.00 0.00 O HETATM 230 H1 UNL 1 3.681 -2.584 10.464 1.00 0.00 H HETATM 231 H2 UNL 1 2.486 -2.836 9.097 1.00 0.00 H HETATM 232 H3 UNL 1 6.637 -3.286 5.795 1.00 0.00 H HETATM 233 H4 UNL 1 4.352 -3.382 4.300 1.00 0.00 H HETATM 234 H5 UNL 1 6.408 -2.350 3.289 1.00 0.00 H HETATM 235 H6 UNL 1 5.523 0.943 2.462 1.00 0.00 H HETATM 236 H7 UNL 1 2.675 0.590 3.294 1.00 0.00 H HETATM 237 H8 UNL 1 2.947 1.845 2.104 1.00 0.00 H HETATM 238 H9 UNL 1 3.598 0.881 5.827 1.00 0.00 H HETATM 239 H10 UNL 1 5.286 4.692 5.395 1.00 0.00 H HETATM 240 H11 UNL 1 4.690 3.821 3.037 1.00 0.00 H HETATM 241 H12 UNL 1 4.613 2.549 0.660 1.00 0.00 H HETATM 242 H13 UNL 1 4.737 -1.167 -1.260 1.00 0.00 H HETATM 243 H14 UNL 1 5.176 0.910 -4.606 1.00 0.00 H HETATM 244 H15 UNL 1 2.967 1.627 -4.787 1.00 0.00 H HETATM 245 H16 UNL 1 1.987 -0.705 -6.137 1.00 0.00 H HETATM 246 H17 UNL 1 2.886 0.803 -6.619 1.00 0.00 H HETATM 247 H18 UNL 1 4.224 -0.811 -6.849 1.00 0.00 H HETATM 248 H19 UNL 1 -0.753 1.224 -6.572 1.00 0.00 H HETATM 249 H20 UNL 1 -1.101 2.869 -4.209 1.00 0.00 H HETATM 250 H21 UNL 1 -2.325 0.783 -5.752 1.00 0.00 H HETATM 251 H22 UNL 1 -2.273 2.507 -5.942 1.00 0.00 H HETATM 252 H23 UNL 1 -5.851 1.921 -6.136 1.00 0.00 H HETATM 253 H24 UNL 1 -3.577 1.274 -7.501 1.00 0.00 H HETATM 254 H25 UNL 1 -4.600 -0.289 -7.554 1.00 0.00 H HETATM 255 H26 UNL 1 -5.216 1.244 -8.141 1.00 0.00 H HETATM 256 H27 UNL 1 -6.981 0.052 -6.076 1.00 0.00 H HETATM 257 H28 UNL 1 -6.958 -3.935 -5.061 1.00 0.00 H HETATM 258 H29 UNL 1 -4.411 -4.203 -6.787 1.00 0.00 H HETATM 259 H30 UNL 1 -4.720 -5.470 -4.987 1.00 0.00 H HETATM 260 H31 UNL 1 -5.215 -4.083 -4.018 1.00 0.00 H HETATM 261 H32 UNL 1 -3.537 -4.555 -4.061 1.00 0.00 H HETATM 262 H33 UNL 1 -2.507 -1.214 -8.113 1.00 0.00 H HETATM 263 H34 UNL 1 -0.090 -1.487 -6.007 1.00 0.00 H HETATM 264 H35 UNL 1 3.101 -2.899 -7.119 1.00 0.00 H HETATM 265 H36 UNL 1 2.520 -4.476 -3.907 1.00 0.00 H HETATM 266 H37 UNL 1 3.408 -5.072 -6.714 1.00 0.00 H HETATM 267 H38 UNL 1 4.409 -5.398 -5.333 1.00 0.00 H HETATM 268 H39 UNL 1 3.616 -7.267 -6.238 1.00 0.00 H HETATM 269 H40 UNL 1 1.956 -6.786 -6.427 1.00 0.00 H HETATM 270 H41 UNL 1 1.945 -7.073 -3.682 1.00 0.00 H HETATM 271 H42 UNL 1 3.626 -7.550 -3.987 1.00 0.00 H HETATM 272 H43 UNL 1 3.115 -9.315 -5.300 1.00 0.00 H HETATM 273 H44 UNL 1 1.362 -8.971 -5.476 1.00 0.00 H HETATM 274 H45 UNL 1 2.194 -9.043 -2.759 1.00 0.00 H HETATM 275 H46 UNL 1 1.015 -10.013 -3.614 1.00 0.00 H HETATM 276 H47 UNL 1 6.380 -2.378 -4.569 1.00 0.00 H HETATM 277 H48 UNL 1 4.235 -5.478 -3.040 1.00 0.00 H HETATM 278 H49 UNL 1 6.713 -4.119 -2.034 1.00 0.00 H HETATM 279 H50 UNL 1 6.124 -5.866 -1.763 1.00 0.00 H HETATM 280 H51 UNL 1 8.117 -5.734 -3.161 1.00 0.00 H HETATM 281 H52 UNL 1 7.272 -4.849 -4.419 1.00 0.00 H HETATM 282 H53 UNL 1 8.273 -8.713 -4.848 1.00 0.00 H HETATM 283 H54 UNL 1 8.784 -7.066 -5.284 1.00 0.00 H HETATM 284 H55 UNL 1 7.629 -7.959 -6.330 1.00 0.00 H HETATM 285 H56 UNL 1 6.400 -4.377 0.666 1.00 0.00 H HETATM 286 H57 UNL 1 4.414 -3.158 1.506 1.00 0.00 H HETATM 287 H58 UNL 1 2.452 -5.364 0.678 1.00 0.00 H HETATM 288 H59 UNL 1 2.579 -4.609 2.279 1.00 0.00 H HETATM 289 H60 UNL 1 4.995 -7.705 1.473 1.00 0.00 H HETATM 290 H61 UNL 1 5.994 -6.115 2.785 1.00 0.00 H HETATM 291 H62 UNL 1 1.334 -0.803 2.072 1.00 0.00 H HETATM 292 H63 UNL 1 1.894 -1.662 -1.525 1.00 0.00 H HETATM 293 H64 UNL 1 -0.447 -0.304 -0.934 1.00 0.00 H HETATM 294 H65 UNL 1 0.403 -0.036 0.513 1.00 0.00 H HETATM 295 H66 UNL 1 2.682 2.908 -1.884 1.00 0.00 H HETATM 296 H67 UNL 1 0.364 3.927 -0.348 1.00 0.00 H HETATM 297 H68 UNL 1 1.838 3.166 0.432 1.00 0.00 H HETATM 298 H69 UNL 1 2.032 4.606 -0.566 1.00 0.00 H HETATM 299 H70 UNL 1 0.175 4.119 -2.706 1.00 0.00 H HETATM 300 H71 UNL 1 -0.499 5.972 -3.717 1.00 0.00 H HETATM 301 H72 UNL 1 1.295 8.188 -2.972 1.00 0.00 H HETATM 302 H73 UNL 1 3.749 6.628 -2.106 1.00 0.00 H HETATM 303 H74 UNL 1 3.621 8.394 -2.400 1.00 0.00 H HETATM 304 H75 UNL 1 2.655 8.211 -4.561 1.00 0.00 H HETATM 305 H76 UNL 1 2.290 6.510 -4.352 1.00 0.00 H HETATM 306 H77 UNL 1 4.889 6.158 -4.483 1.00 0.00 H HETATM 307 H78 UNL 1 4.984 7.955 -4.814 1.00 0.00 H HETATM 308 H79 UNL 1 3.452 7.853 -6.674 1.00 0.00 H HETATM 309 H80 UNL 1 3.181 6.119 -6.429 1.00 0.00 H HETATM 310 H81 UNL 1 5.830 6.193 -6.459 1.00 0.00 H HETATM 311 H82 UNL 1 4.920 5.926 -7.879 1.00 0.00 H HETATM 312 H83 UNL 1 -0.308 6.577 0.214 1.00 0.00 H HETATM 313 H84 UNL 1 2.237 9.549 1.047 1.00 0.00 H HETATM 314 H85 UNL 1 1.129 7.308 2.517 1.00 0.00 H HETATM 315 H86 UNL 1 2.344 8.472 3.002 1.00 0.00 H HETATM 316 H87 UNL 1 -1.596 8.181 5.133 1.00 0.00 H HETATM 317 H88 UNL 1 1.167 7.065 5.014 1.00 0.00 H HETATM 318 H89 UNL 1 -0.082 6.043 5.806 1.00 0.00 H HETATM 319 H90 UNL 1 0.274 7.751 6.414 1.00 0.00 H HETATM 320 H91 UNL 1 -0.828 6.712 2.623 1.00 0.00 H HETATM 321 H92 UNL 1 0.348 3.981 2.517 1.00 0.00 H HETATM 322 H93 UNL 1 -0.823 2.599 4.868 1.00 0.00 H HETATM 323 H94 UNL 1 -2.717 2.310 3.163 1.00 0.00 H HETATM 324 H95 UNL 1 -3.650 3.439 4.133 1.00 0.00 H HETATM 325 H96 UNL 1 -1.993 -0.579 5.529 1.00 0.00 H HETATM 326 H97 UNL 1 -2.356 -0.210 3.859 1.00 0.00 H HETATM 327 H98 UNL 1 -3.559 -1.997 3.946 1.00 0.00 H HETATM 328 H99 UNL 1 -5.237 -3.192 3.279 1.00 0.00 H HETATM 329 HA0 UNL 1 -7.789 0.678 3.667 1.00 0.00 H HETATM 330 HA1 UNL 1 -9.339 1.098 1.732 1.00 0.00 H HETATM 331 HA2 UNL 1 -8.695 -0.399 0.986 1.00 0.00 H HETATM 332 HA3 UNL 1 -9.915 -0.481 2.357 1.00 0.00 H HETATM 333 HA4 UNL 1 -8.290 -2.263 3.983 1.00 0.00 H HETATM 334 HA5 UNL 1 -9.080 -4.715 1.598 1.00 0.00 H HETATM 335 HA6 UNL 1 -9.095 -2.466 -0.274 1.00 0.00 H HETATM 336 HA7 UNL 1 -10.223 -3.762 0.003 1.00 0.00 H HETATM 337 HA8 UNL 1 -6.542 -4.056 0.043 1.00 0.00 H HETATM 338 HA9 UNL 1 -6.853 -6.369 1.922 1.00 0.00 H HETATM 339 HB0 UNL 1 -6.950 -4.823 2.777 1.00 0.00 H HETATM 340 HB1 UNL 1 -5.460 -5.254 1.776 1.00 0.00 H HETATM 341 HB2 UNL 1 -8.190 -6.649 0.213 1.00 0.00 H HETATM 342 HB3 UNL 1 -6.607 -6.366 -0.564 1.00 0.00 H HETATM 343 HB4 UNL 1 -7.850 -6.018 -2.463 1.00 0.00 H HETATM 344 HB5 UNL 1 -9.299 -5.594 -1.495 1.00 0.00 H HETATM 345 HB6 UNL 1 -7.991 -4.352 -1.818 1.00 0.00 H HETATM 346 HB7 UNL 1 -3.391 -3.957 4.775 1.00 0.00 H HETATM 347 HB8 UNL 1 -3.777 -1.925 9.257 1.00 0.00 H HETATM 348 HB9 UNL 1 -5.816 -0.164 7.833 1.00 0.00 H HETATM 349 HC0 UNL 1 -6.311 -2.449 9.693 1.00 0.00 H HETATM 350 HC1 UNL 1 -7.284 -1.787 8.349 1.00 0.00 H HETATM 351 HC2 UNL 1 -5.795 -2.846 8.028 1.00 0.00 H HETATM 352 HC3 UNL 1 -5.463 -1.182 10.724 1.00 0.00 H HETATM 353 HC4 UNL 1 -4.624 0.305 10.395 1.00 0.00 H HETATM 354 HC5 UNL 1 -7.522 -0.308 10.854 1.00 0.00 H HETATM 355 HC6 UNL 1 -7.365 0.530 9.322 1.00 0.00 H HETATM 356 HC7 UNL 1 -6.788 1.336 10.807 1.00 0.00 H HETATM 357 HC8 UNL 1 -0.900 -0.467 7.624 1.00 0.00 H HETATM 358 HC9 UNL 1 -5.136 3.513 8.515 1.00 0.00 H HETATM 359 HD0 UNL 1 -5.366 2.054 7.490 1.00 0.00 H HETATM 360 HD1 UNL 1 -4.474 3.504 10.924 1.00 0.00 H HETATM 361 HD2 UNL 1 -1.129 2.284 7.836 1.00 0.00 H HETATM 362 HD3 UNL 1 0.843 3.626 7.183 1.00 0.00 H HETATM 363 HD4 UNL 1 0.521 4.854 8.422 1.00 0.00 H HETATM 364 HD5 UNL 1 2.163 3.530 9.181 1.00 0.00 H HETATM 365 HD6 UNL 1 0.459 3.968 10.860 1.00 0.00 H HETATM 366 HD7 UNL 1 1.496 2.574 11.211 1.00 0.00 H HETATM 367 HD8 UNL 1 -0.241 2.329 10.706 1.00 0.00 H HETATM 368 HD9 UNL 1 1.721 0.921 9.447 1.00 0.00 H HETATM 369 HE0 UNL 1 2.516 1.664 8.069 1.00 0.00 H HETATM 370 HE1 UNL 1 0.767 1.149 7.960 1.00 0.00 H HETATM 371 HE2 UNL 1 -1.783 5.977 8.149 1.00 0.00 H HETATM 372 HE3 UNL 1 -5.135 6.550 1.987 1.00 0.00 H HETATM 373 HE4 UNL 1 -4.253 6.718 0.442 1.00 0.00 H HETATM 374 HE5 UNL 1 -6.075 8.572 2.025 1.00 0.00 H HETATM 375 HE6 UNL 1 -5.953 8.315 0.208 1.00 0.00 H HETATM 376 HE7 UNL 1 -4.476 10.001 0.030 1.00 0.00 H HETATM 377 HE8 UNL 1 -4.649 10.380 1.789 1.00 0.00 H HETATM 378 HE9 UNL 1 -2.542 9.730 1.991 1.00 0.00 H HETATM 379 HF0 UNL 1 -2.342 7.627 -1.693 1.00 0.00 H HETATM 380 HF1 UNL 1 -1.328 11.913 -0.252 1.00 0.00 H HETATM 381 HF2 UNL 1 -2.632 11.355 0.826 1.00 0.00 H HETATM 382 HF3 UNL 1 -1.386 11.835 3.086 1.00 0.00 H HETATM 383 HF4 UNL 1 3.527 4.591 -3.347 1.00 0.00 H HETATM 384 HF5 UNL 1 -0.109 3.498 -6.666 1.00 0.00 H HETATM 385 HF6 UNL 1 1.058 4.589 -7.116 1.00 0.00 H HETATM 386 HF7 UNL 1 3.576 2.762 -7.823 1.00 0.00 H HETATM 387 HF8 UNL 1 0.917 0.644 -10.128 1.00 0.00 H HETATM 388 HF9 UNL 1 -1.601 1.151 -8.805 1.00 0.00 H HETATM 389 HG0 UNL 1 -1.286 -0.278 -9.820 1.00 0.00 H HETATM 390 HG1 UNL 1 -1.003 1.360 -10.404 1.00 0.00 H HETATM 391 HG2 UNL 1 2.846 -1.006 -9.776 1.00 0.00 H HETATM 392 HG3 UNL 1 -1.408 -3.175 -8.894 1.00 0.00 H HETATM 393 HG4 UNL 1 -0.808 -4.919 -10.237 1.00 0.00 H HETATM 394 HG5 UNL 1 0.754 -4.256 -10.598 1.00 0.00 H HETATM 395 HG6 UNL 1 -0.749 -4.053 -12.340 1.00 0.00 H HETATM 396 HG7 UNL 1 0.479 -1.558 -11.500 1.00 0.00 H HETATM 397 HG8 UNL 1 -1.199 -1.149 -11.966 1.00 0.00 H HETATM 398 HG9 UNL 1 -0.137 -2.056 -13.079 1.00 0.00 H HETATM 399 HH0 UNL 1 -2.793 -2.350 -10.866 1.00 0.00 H HETATM 400 HH1 UNL 1 -2.777 -3.147 -12.457 1.00 0.00 H HETATM 401 HH2 UNL 1 -2.751 -4.206 -11.031 1.00 0.00 H HETATM 402 HH3 UNL 1 0.680 -5.914 -9.429 1.00 0.00 H HETATM 403 HH4 UNL 1 -1.814 -4.959 -5.662 1.00 0.00 H HETATM 404 HH5 UNL 1 -2.625 -6.271 -7.209 1.00 0.00 H HETATM 405 HH6 UNL 1 -2.542 -7.097 -5.638 1.00 0.00 H HETATM 406 HH7 UNL 1 -0.529 -8.432 -6.614 1.00 0.00 H HETATM 407 HH8 UNL 1 -0.675 -7.462 -8.086 1.00 0.00 H HETATM 408 HH9 UNL 1 -0.550 -10.106 -8.730 1.00 0.00 H HETATM 409 HI0 UNL 1 -1.781 -11.348 -8.249 1.00 0.00 H HETATM 410 HI1 UNL 1 -2.092 -10.396 -9.742 1.00 0.00 H HETATM 411 HI2 UNL 1 -1.424 -7.854 -4.146 1.00 0.00 H HETATM 412 HI3 UNL 1 0.001 -5.701 -1.481 1.00 0.00 H HETATM 413 HI4 UNL 1 1.315 -4.807 -2.039 1.00 0.00 H HETATM 414 HI5 UNL 1 -2.217 -4.449 -1.345 1.00 0.00 H HETATM 415 HI6 UNL 1 -1.571 -3.274 -4.124 1.00 0.00 H HETATM 416 HI7 UNL 1 -0.299 -1.058 -3.085 1.00 0.00 H HETATM 417 HI8 UNL 1 0.664 -1.408 -4.583 1.00 0.00 H HETATM 418 HI9 UNL 1 0.878 -2.469 -3.479 1.00 0.00 H HETATM 419 HJ0 UNL 1 -3.764 -2.974 -2.306 1.00 0.00 H HETATM 420 HJ1 UNL 1 -2.910 -1.638 -1.613 1.00 0.00 H HETATM 421 HJ2 UNL 1 -5.722 -2.017 -2.130 1.00 0.00 H HETATM 422 HJ3 UNL 1 -7.349 1.808 -4.014 1.00 0.00 H HETATM 423 HJ4 UNL 1 -4.006 -0.898 0.776 1.00 0.00 H HETATM 424 HJ5 UNL 1 -4.830 2.607 -2.295 1.00 0.00 H HETATM 425 HJ6 UNL 1 -3.733 3.744 -0.605 1.00 0.00 H HETATM 426 HJ7 UNL 1 -3.753 2.267 0.474 1.00 0.00 H HETATM 427 HJ8 UNL 1 -5.460 4.212 1.866 1.00 0.00 H HETATM 428 HJ9 UNL 1 -8.808 3.181 -0.564 1.00 0.00 H HETATM 429 HK0 UNL 1 -6.713 2.277 -1.687 1.00 0.00 H HETATM 430 HK1 UNL 1 -1.967 1.659 -0.204 1.00 0.00 H HETATM 431 HK2 UNL 1 6.469 -0.297 -2.700 1.00 0.00 H HETATM 432 HK3 UNL 1 6.398 -1.308 -0.429 1.00 0.00 H HETATM 433 HK4 UNL 1 7.939 -0.751 -1.071 1.00 0.00 H HETATM 434 HK5 UNL 1 7.004 0.222 0.207 1.00 0.00 H HETATM 435 HK6 UNL 1 6.028 2.135 -2.773 1.00 0.00 H HETATM 436 HK7 UNL 1 6.160 2.333 -1.019 1.00 0.00 H HETATM 437 HK8 UNL 1 8.653 1.470 -1.396 1.00 0.00 H HETATM 438 HK9 UNL 1 8.310 1.580 -3.110 1.00 0.00 H HETATM 439 HL0 UNL 1 8.120 3.041 -2.125 1.00 0.00 H HETATM 440 HL1 UNL 1 2.031 -2.892 4.157 1.00 0.00 H HETATM 441 HL2 UNL 1 2.505 -4.066 6.935 1.00 0.00 H HETATM 442 HL3 UNL 1 1.584 -4.689 5.537 1.00 0.00 H HETATM 443 HL4 UNL 1 3.390 -4.771 5.464 1.00 0.00 H HETATM 444 HL5 UNL 1 1.509 -2.338 6.972 1.00 0.00 H HETATM 445 HL6 UNL 1 2.291 -0.921 6.247 1.00 0.00 H HETATM 446 HL7 UNL 1 0.801 -1.618 5.508 1.00 0.00 H HETATM 447 HL8 UNL 1 7.738 -2.205 8.505 1.00 0.00 H HETATM 448 HL9 UNL 1 6.322 -3.119 12.167 1.00 0.00 H HETATM 449 HM0 UNL 1 4.275 -1.826 12.597 1.00 0.00 H HETATM 450 HM1 UNL 1 5.681 -1.379 13.639 1.00 0.00 H HETATM 451 HM2 UNL 1 6.109 0.561 12.155 1.00 0.00 H HETATM 452 HM3 UNL 1 4.746 0.081 11.105 1.00 0.00 H HETATM 453 HM4 UNL 1 4.469 0.672 14.091 1.00 0.00 H HETATM 454 HM5 UNL 1 3.134 0.316 12.859 1.00 0.00 H HETATM 455 HM6 UNL 1 3.813 2.291 11.553 1.00 0.00 H HETATM 456 HM7 UNL 1 5.065 2.718 12.736 1.00 0.00 H HETATM 457 HM8 UNL 1 2.328 2.309 13.653 1.00 0.00 H HETATM 458 HM9 UNL 1 2.699 3.768 12.881 1.00 0.00 H HETATM 459 HN0 UNL 1 7.850 -0.049 10.439 1.00 0.00 H CONECT 1 2 2 230 231 CONECT 2 3 218 CONECT 3 4 4 CONECT 4 5 6 CONECT 5 232 CONECT 6 7 215 233 CONECT 7 8 8 CONECT 8 9 10 CONECT 9 234 CONECT 10 11 17 235 CONECT 11 12 236 237 CONECT 12 13 13 16 CONECT 13 14 238 CONECT 14 15 15 CONECT 15 16 239 CONECT 16 240 CONECT 17 18 18 CONECT 18 19 20 CONECT 19 241 CONECT 20 21 211 242 CONECT 21 22 22 CONECT 22 23 24 CONECT 23 243 CONECT 24 25 27 244 CONECT 25 26 245 246 CONECT 26 247 CONECT 27 28 28 CONECT 28 29 30 CONECT 29 248 CONECT 30 31 210 249 CONECT 31 32 250 251 CONECT 32 33 CONECT 33 34 35 252 CONECT 34 253 254 255 CONECT 35 36 196 256 CONECT 36 37 37 CONECT 37 38 39 CONECT 38 257 CONECT 39 40 41 258 CONECT 40 259 260 261 CONECT 41 42 42 CONECT 42 43 44 CONECT 43 262 CONECT 44 45 190 263 CONECT 45 46 46 CONECT 46 47 48 CONECT 47 264 CONECT 48 49 54 265 CONECT 49 50 266 267 CONECT 50 51 268 269 CONECT 51 52 270 271 CONECT 52 53 272 273 CONECT 53 274 275 CONECT 54 55 55 CONECT 55 56 57 CONECT 56 276 CONECT 57 58 62 277 CONECT 58 59 278 279 CONECT 59 60 280 281 CONECT 60 61 CONECT 61 282 283 284 CONECT 62 63 63 CONECT 63 64 65 CONECT 64 285 CONECT 65 66 70 286 CONECT 66 67 287 288 CONECT 67 68 68 69 CONECT 68 289 CONECT 69 290 CONECT 70 71 71 CONECT 71 72 73 CONECT 72 291 CONECT 73 74 189 292 CONECT 74 75 293 294 CONECT 75 76 CONECT 76 77 78 295 CONECT 77 296 297 298 CONECT 78 79 158 299 CONECT 79 80 80 CONECT 80 81 82 CONECT 81 300 CONECT 82 83 88 301 CONECT 83 84 302 303 CONECT 84 85 304 305 CONECT 85 86 306 307 CONECT 86 87 308 309 CONECT 87 310 311 CONECT 88 89 89 CONECT 89 90 91 CONECT 90 312 CONECT 91 92 157 313 CONECT 92 93 314 315 CONECT 93 94 CONECT 94 95 96 316 CONECT 95 317 318 319 CONECT 96 97 144 320 CONECT 97 98 98 CONECT 98 99 100 CONECT 99 321 CONECT 100 101 143 322 CONECT 101 102 323 324 CONECT 102 103 CONECT 103 104 325 326 CONECT 104 105 120 327 CONECT 105 106 106 CONECT 106 107 108 CONECT 107 328 CONECT 108 109 109 111 CONECT 109 110 329 CONECT 110 330 331 332 CONECT 111 112 112 CONECT 112 113 114 CONECT 113 333 CONECT 114 115 116 334 CONECT 115 335 336 CONECT 116 117 118 337 CONECT 117 338 339 340 CONECT 118 119 341 342 CONECT 119 343 344 345 CONECT 120 121 122 122 CONECT 121 346 CONECT 122 123 CONECT 123 124 128 347 CONECT 124 125 126 348 CONECT 125 349 350 351 CONECT 126 127 352 353 CONECT 127 354 355 356 CONECT 128 129 130 130 CONECT 129 357 CONECT 130 131 CONECT 131 132 132 133 CONECT 132 358 359 CONECT 133 134 135 135 CONECT 134 360 CONECT 135 136 CONECT 136 137 141 361 CONECT 137 138 362 363 CONECT 138 139 140 364 CONECT 139 365 366 367 CONECT 140 368 369 370 CONECT 141 142 143 143 CONECT 142 371 CONECT 144 145 145 146 CONECT 146 147 150 CONECT 147 148 372 373 CONECT 148 149 374 375 CONECT 149 150 376 377 CONECT 150 151 378 CONECT 151 152 153 153 CONECT 152 379 CONECT 153 154 CONECT 154 155 380 381 CONECT 155 156 157 157 CONECT 156 382 CONECT 158 159 160 160 CONECT 159 383 CONECT 160 161 CONECT 161 162 384 385 CONECT 162 163 164 164 CONECT 163 386 CONECT 164 165 CONECT 165 166 167 387 CONECT 166 388 389 390 CONECT 167 168 169 169 CONECT 168 391 CONECT 169 170 CONECT 170 171 175 392 CONECT 171 172 393 394 CONECT 172 173 174 395 CONECT 173 396 397 398 CONECT 174 399 400 401 CONECT 175 176 177 177 CONECT 176 402 CONECT 177 178 CONECT 178 179 183 403 CONECT 179 180 404 405 CONECT 180 181 406 407 CONECT 181 182 CONECT 182 408 409 410 CONECT 183 184 185 185 CONECT 184 411 CONECT 185 186 CONECT 186 187 412 413 CONECT 187 188 189 189 CONECT 188 414 CONECT 190 191 192 415 CONECT 191 416 417 418 CONECT 192 193 CONECT 193 194 419 420 CONECT 194 195 198 421 CONECT 195 196 196 CONECT 196 197 CONECT 197 422 CONECT 198 199 200 200 CONECT 199 423 CONECT 200 201 CONECT 201 202 208 424 CONECT 202 203 425 426 CONECT 203 204 204 207 CONECT 204 205 427 CONECT 205 206 206 CONECT 206 207 428 CONECT 207 429 CONECT 208 209 210 210 CONECT 209 430 CONECT 211 212 213 431 CONECT 212 432 433 434 CONECT 213 214 435 436 CONECT 214 437 438 439 CONECT 215 216 217 440 CONECT 216 441 442 443 CONECT 217 444 445 446 CONECT 218 219 220 220 CONECT 219 447 CONECT 220 221 CONECT 221 222 227 448 CONECT 222 223 449 450 CONECT 223 224 451 452 CONECT 224 225 453 454 CONECT 225 226 455 456 CONECT 226 457 458 CONECT 227 228 228 229 CONECT 229 459 END SMILES for HMDB0302147 (Nisin A)[H]\C(C)=C(\N=C(O)C(N)C(C)CC)C(O)=NC1CSCC(N=C(O)C(CC(C)C)N=C(O)C(=C)N=C(O)C(N=C1O)C(C)CC)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C2CCCN2C1=O)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C(CCSC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C1O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC2N=C(O)C(N=C(O)C(C)N=C1O)C(C)SCC(N=C(O)C(CC1=CN=CN1)N=C2O)C(O)=NC(CO)C(O)=NC(C(C)CC)C(O)=NC(CC1=CN=CN1)C(O)=NC(C(C)C)C(O)=NC(=C)C(O)=NC(CCCCN)C(O)=O INCHI for HMDB0302147 (Nisin A)InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27- 3D Structure for HMDB0302147 (Nisin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C143H230N42O37S7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 3354.09 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 3351.545204732 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-amino-2-{[2-({2-[(2-{[2-({2-[({7-[(6-amino-2-{[2-({2-[({21-[(6-amino-2-{[(10-{[(15-{[(2Z)-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-12-(butan-2-yl)-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)(hydroxy)methylidene]amino}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,11H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-3,6,12,15,21-pentahydroxy-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}hexanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-amino-2-{[2-({2-[(2-{[2-({2-[({7-[(6-amino-2-{[2-({2-[({21-[(6-amino-2-{[(10-{[(15-{[(2Z)-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-12-(sec-butyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)(hydroxy)methylidene]amino}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-3,6,12,15,21-pentahydroxy-14-(3H-imidazol-4-ylmethyl)-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}hexanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(C)=C(\N=C(O)C(N)C(C)CC)C(O)=NC1CSCC(N=C(O)C(CC(C)C)N=C(O)C(=C)N=C(O)C(N=C1O)C(C)CC)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C2CCCN2C1=O)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C(CCSC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C1O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC2N=C(O)C(N=C(O)C(C)N=C1O)C(C)SCC(N=C(O)C(CC1=CN=CN1)N=C2O)C(O)=NC(CO)C(O)=NC(C(C)CC)C(O)=NC(CC1=CN=CN1)C(O)=NC(C(C)C)C(O)=NC(=C)C(O)=NC(CCCCN)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NVNLLIYOARQCIX-GSJOZIGCSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB002386 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17286476 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
