Showing metabocard for Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2 (HMDB0246911)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-10 23:56:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 22:56:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0246911 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-amino-N-(1-{[5-carbamimidamido-1-(2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]hexanimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on 6-amino-N-(1-{[5-carbamimidamido-1-(2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]hexanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyr-his-trp-ser-tyr-d-lys-leu-arg-pro-gly-nh2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2)Mrv1652309112101562D 90 95 0 0 0 0 999 V2000 17.8414 -4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4823 -4.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6595 -4.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9459 -5.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5868 -6.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7640 -6.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4049 -7.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3004 -5.6084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4776 -5.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1184 -6.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2956 -6.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9365 -7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1137 -7.2749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7546 -8.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9318 -8.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2182 -8.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -4.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1911 -5.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3731 -4.2436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1850 -4.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2971 -3.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5543 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9833 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1659 -3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6602 -4.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8543 -2.6406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0369 -2.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7253 -1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9079 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2310 -1.1128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0504 -6.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8732 -6.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2324 -6.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3369 -7.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9778 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4414 -8.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0823 -9.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5459 -10.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1868 -11.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1597 -7.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6233 -8.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2642 -8.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4461 -8.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8053 -7.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3416 -6.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5188 -6.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0552 -6.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4143 -5.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2371 -5.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7007 -5.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9507 -4.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9098 -8.7790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7326 -8.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0917 -7.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1962 -9.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8371 -10.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0143 -10.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0190 -9.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4827 -10.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1235 -10.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3055 -9.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7691 -10.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5919 -10.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0267 -9.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8279 -10.0805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8882 -10.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5400 -11.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4280 -12.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6641 -12.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0123 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1243 -11.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6646 -9.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2009 -8.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3781 -8.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5601 -7.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3239 -7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9758 -7.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7680 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2317 -8.4412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7260 -9.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9498 -8.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9082 -7.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0203 -6.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7842 -6.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3685 -5.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5762 -6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1125 -5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6183 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3882 -4.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3945 -5.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 48 51 1 0 0 0 0 43 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 66 71 1 0 0 0 0 63 71 1 0 0 0 0 61 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 77 81 1 0 0 0 0 75 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 85 90 1 0 0 0 0 M END 3D MOL for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2)HMDB0246911
RDKit 3D
Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2
174179 0 0 0 0 0 0 0 0999 V2000
0.7078 2.5060 -3.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7341 -1.0417 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1587 -4.4157 6.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -3.0067 5.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 1.4367 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1047 2.8499 5.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 3.6246 5.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5958 2.0550 6.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 3.1898 7.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6875 4.3564 4.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 3.6176 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 6.3855 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 5.7563 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 7.0731 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 8.5450 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 9.1556 -2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 8.6963 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 7.1972 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 6.0983 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 4.5947 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 4.4226 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 2.9553 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8315 4.4417 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2700 0.4630 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5068 2.1366 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 4.0121 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 1.4448 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6851 1.7027 -4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 0.5240 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0146 0.3493 -3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 -1.5875 -4.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -1.3913 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 1.4785 -4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8037 -1.0316 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 -0.2242 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 -1.7824 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4281 -2.4658 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 -3.0282 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 -3.9604 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -5.2157 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 -3.7822 3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -5.9464 4.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3622 -7.0777 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 -5.4627 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 -6.4727 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7614 -0.5797 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 0.1065 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -1.6400 -3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 -1.5170 -4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 -3.5776 -4.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 -3.8189 -2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3520 -2.3039 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 -5.1116 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 -6.0050 -4.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8084 -6.4560 -3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5399 -2.8766 -5.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5888 -4.2885 -6.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
9 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
18 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
36 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
50 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
5 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 3
74 75 1 0
74 76 1 0
69 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
26 20 1 0
46 38 1 0
56 52 1 0
65 60 1 0
83 79 1 0
46 41 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 0
3 95 1 0
3 96 1 0
3 97 1 0
4 98 1 0
4 99 1 0
5100 1 0
6101 1 0
9102 1 0
10103 1 0
10104 1 0
11105 1 0
11106 1 0
12107 1 0
12108 1 0
13109 1 0
13110 1 0
14111 1 0
14112 1 0
15113 1 0
18114 1 0
19115 1 0
19116 1 0
21117 1 0
22118 1 0
24119 1 0
25120 1 0
26121 1 0
27122 1 0
30123 1 0
31124 1 0
31125 1 0
32126 1 0
33127 1 0
36128 1 0
37129 1 0
37130 1 0
39131 1 0
40132 1 0
42133 1 0
43134 1 0
44135 1 0
45136 1 0
47137 1 0
50138 1 0
51139 1 0
51140 1 0
53141 1 0
55142 1 0
56143 1 0
57144 1 0
60145 1 0
61146 1 0
61147 1 0
62148 1 0
62149 1 0
65150 1 0
68151 1 0
69152 1 0
70153 1 0
70154 1 0
71155 1 0
71156 1 0
72157 1 0
72158 1 0
75159 1 0
75160 1 0
76161 1 0
76162 1 0
80163 1 0
80164 1 0
81165 1 0
81166 1 0
82167 1 0
82168 1 0
83169 1 0
86170 1 0
87171 1 0
87172 1 0
89173 1 0
89174 1 0
M END
3D SDF for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2)
Mrv1652309112101562D
90 95 0 0 0 0 999 V2000
17.8414 -4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4823 -4.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6595 -4.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9459 -5.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5868 -6.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7640 -6.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4049 -7.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3004 -5.6084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4776 -5.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1184 -6.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2956 -6.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9365 -7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1137 -7.2749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7546 -8.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9318 -8.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2182 -8.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0139 -4.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1911 -5.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3731 -4.2436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1850 -4.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2971 -3.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5543 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9833 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1659 -3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6602 -4.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8543 -2.6406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0369 -2.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7253 -1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9079 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2310 -1.1128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0504 -6.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8732 -6.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2324 -6.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3369 -7.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9778 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4414 -8.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0823 -9.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5459 -10.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1868 -11.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1597 -7.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6233 -8.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2642 -8.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4461 -8.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8053 -7.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3416 -6.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5188 -6.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0552 -6.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4143 -5.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2371 -5.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7007 -5.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9507 -4.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9098 -8.7790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7326 -8.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0917 -7.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1962 -9.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8371 -10.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0143 -10.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0190 -9.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4827 -10.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1235 -10.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3055 -9.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7691 -10.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5919 -10.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0267 -9.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8279 -10.0805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8882 -10.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5400 -11.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4280 -12.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6641 -12.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0123 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1243 -11.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6646 -9.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2009 -8.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3781 -8.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5601 -7.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3239 -7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9758 -7.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7680 -7.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2317 -8.4412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.7260 -9.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9498 -8.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9082 -7.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0203 -6.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7842 -6.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3685 -5.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5762 -6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1125 -5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6183 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3882 -4.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3945 -5.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
9 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
5 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
45 50 1 0 0 0 0
48 51 1 0 0 0 0
43 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
66 71 1 0 0 0 0
63 71 1 0 0 0 0
61 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
77 81 1 0 0 0 0
75 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
85 90 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0246911
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C59H84N18O13/c1-32(2)23-42(52(84)71-41(12-7-21-65-59(62)63)58(90)77-22-8-13-47(77)57(89)67-29-48(61)80)72-50(82)39(11-5-6-20-60)70-53(85)43(24-33-14-16-36(79)17-15-33)73-56(88)46(30-78)76-54(86)44(25-34-27-66-38-10-4-3-9-37(34)38)74-55(87)45(26-35-28-64-31-68-35)75-51(83)40-18-19-49(81)69-40/h3-4,9-10,14-17,27-28,31-32,39-47,66,78-79H,5-8,11-13,18-26,29-30,60H2,1-2H3,(H2,61,80)(H,64,68)(H,67,89)(H,69,81)(H,70,85)(H,71,84)(H,72,82)(H,73,88)(H,74,87)(H,75,83)(H,76,86)(H4,62,63,65)
> <INCHI_KEY>
HOWBSMILMYIFKQ-UHFFFAOYSA-N
> <FORMULA>
C59H84N18O13
> <MOLECULAR_WEIGHT>
1253.434
> <EXACT_MASS>
1252.646524837
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
129.3894262873076
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-N-{1-[(1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl}-2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]hexanamide
> <ALOGPS_LOGP>
-0.30
> <JCHEM_LOGP>
-6.27416132535913
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
11.219238831678075
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39836267470949
> <JCHEM_PKA_STRONGEST_BASIC>
10.7319467288852
> <JCHEM_POLAR_SURFACE_AREA>
500.6499999999999
> <JCHEM_REFRACTIVITY>
324.3114
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-N-[1-({1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]-2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2)HMDB0246911
RDKit 3D
Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2
174179 0 0 0 0 0 0 0 0999 V2000
0.7078 2.5060 -3.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 2.5004 -2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 3.9714 -2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 1.5945 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 1.4107 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 0.5490 0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 -0.3260 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 -0.2719 -1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -1.3529 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 -2.3246 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 -2.8292 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 -4.2741 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 -4.5989 -2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 -5.6442 -3.7620 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 -0.8665 1.5013 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 -0.9637 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 -1.5365 2.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 -0.5461 3.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -0.4328 5.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 -1.3367 5.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 -0.8586 4.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7543 -1.6346 5.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -2.9367 5.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7093 -3.7068 5.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5854 0.6794 5.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7341 0.1393 4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -1.2963 4.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3362 -3.8894 5.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -4.4157 6.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3588 7.1972 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 6.0983 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1875 -0.2242 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 -1.7824 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4281 -2.4658 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 -3.0282 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 -3.9604 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -5.2157 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 -3.7822 3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -5.9464 4.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3622 -7.0777 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7614 -0.5797 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 0.1065 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -1.6400 -3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 -1.5170 -4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 -3.5776 -4.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 -3.8189 -2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.5399 -2.8766 -5.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5888 -4.2885 -6.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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30123 1 0
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50138 1 0
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87171 1 0
87172 1 0
89173 1 0
89174 1 0
M END
PDB for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2)HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 33.304 -7.583 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 32.634 -8.970 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 31.098 -9.083 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 33.499 -10.244 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 32.829 -11.630 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 31.293 -11.743 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 30.622 -13.129 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 30.427 -10.469 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 28.891 -10.582 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 28.221 -11.968 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 26.685 -12.081 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 26.015 -13.467 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 24.479 -13.580 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 23.809 -14.966 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 22.273 -15.079 0.000 0.00 0.00 N+0 HETATM 16 N UNK 0 24.674 -16.240 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 28.026 -9.308 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 26.490 -9.420 0.000 0.00 0.00 O+0 HETATM 19 N UNK 0 28.696 -7.921 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 30.212 -7.649 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 30.421 -6.123 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 29.035 -5.453 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 27.969 -6.564 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 26.443 -6.355 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 25.499 -7.572 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 25.861 -4.929 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 24.336 -4.720 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 23.754 -3.294 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 22.228 -3.085 0.000 0.00 0.00 O+0 HETATM 30 N UNK 0 24.698 -2.077 0.000 0.00 0.00 N+0 HETATM 31 N UNK 0 33.694 -12.904 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 35.230 -12.791 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 35.900 -11.405 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 36.096 -14.065 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.425 -15.452 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 36.291 -16.725 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 35.620 -18.112 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 36.486 -19.386 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 35.815 -20.772 0.000 0.00 0.00 N+0 HETATM 40 N UNK 0 37.631 -13.952 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 38.497 -15.226 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 37.826 -16.613 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 40.033 -15.114 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 40.703 -13.727 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 39.838 -12.453 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 38.302 -12.566 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 37.436 -11.292 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 38.107 -9.906 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 39.643 -9.793 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 40.508 -11.067 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 37.241 -8.632 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 40.898 -16.387 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 42.434 -16.275 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 43.105 -14.888 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 43.300 -17.549 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 42.629 -18.935 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 41.093 -19.048 0.000 0.00 0.00 O+0 HETATM 58 N UNK 0 44.835 -17.436 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 45.701 -18.710 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 45.031 -20.096 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 47.237 -18.597 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 48.102 -19.871 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 49.638 -19.758 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 50.450 -18.449 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 51.945 -18.817 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 52.058 -20.353 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 53.275 -21.297 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 53.066 -22.823 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 51.640 -23.404 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 50.423 -22.460 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 50.632 -20.935 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 47.907 -17.211 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 47.042 -15.937 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 45.506 -16.049 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 47.712 -14.550 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 49.138 -13.969 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 50.355 -14.913 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 51.834 -14.483 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 52.699 -15.757 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 51.755 -16.974 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 50.306 -16.452 0.000 0.00 0.00 N+0 HETATM 82 N UNK 0 46.495 -13.606 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 46.705 -12.081 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 48.130 -11.499 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 45.488 -11.137 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 44.009 -11.566 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 43.143 -10.292 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 44.087 -9.076 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 43.658 -7.597 0.000 0.00 0.00 O+0 HETATM 90 N UNK 0 45.536 -9.597 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 31 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 17 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 9 18 19 CONECT 18 17 CONECT 19 17 20 23 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 19 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 5 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 40 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 CONECT 40 34 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 52 CONECT 44 43 45 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 51 CONECT 49 48 50 CONECT 50 49 45 CONECT 51 48 CONECT 52 43 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 58 CONECT 56 55 57 CONECT 57 56 CONECT 58 55 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 72 CONECT 62 61 63 CONECT 63 62 64 71 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 71 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 66 63 CONECT 72 61 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 82 CONECT 76 75 77 CONECT 77 76 78 81 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 77 CONECT 82 75 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 90 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 85 MASTER 0 0 0 0 0 0 0 0 90 0 190 0 END 3D PDB for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2)COMPND HMDB0246911 HETATM 1 C1 UNL 1 0.708 2.506 -3.862 1.00 0.00 C HETATM 2 C2 UNL 1 0.823 2.500 -2.360 1.00 0.00 C HETATM 3 C3 UNL 1 1.384 3.971 -2.091 1.00 0.00 C HETATM 4 C4 UNL 1 1.948 1.594 -1.916 1.00 0.00 C HETATM 5 C5 UNL 1 2.001 1.411 -0.475 1.00 0.00 C HETATM 6 N1 UNL 1 1.029 0.549 0.177 1.00 0.00 N HETATM 7 C6 UNL 1 0.145 -0.326 -0.535 1.00 0.00 C HETATM 8 O1 UNL 1 -0.120 -0.272 -1.712 1.00 0.00 O HETATM 9 C7 UNL 1 -0.495 -1.353 0.350 1.00 0.00 C HETATM 10 C8 UNL 1 -1.412 -2.325 -0.460 1.00 0.00 C HETATM 11 C9 UNL 1 -0.508 -2.829 -1.522 1.00 0.00 C HETATM 12 C10 UNL 1 -0.738 -4.274 -1.950 1.00 0.00 C HETATM 13 C11 UNL 1 0.481 -4.599 -2.816 1.00 0.00 C HETATM 14 N2 UNL 1 0.277 -5.644 -3.762 1.00 0.00 N HETATM 15 N3 UNL 1 -1.097 -0.866 1.501 1.00 0.00 N HETATM 16 C12 UNL 1 -0.379 -0.964 2.761 1.00 0.00 C HETATM 17 O2 UNL 1 0.781 -1.536 2.685 1.00 0.00 O HETATM 18 C13 UNL 1 -0.871 -0.546 3.981 1.00 0.00 C HETATM 19 C14 UNL 1 0.304 -0.433 5.060 1.00 0.00 C HETATM 20 C15 UNL 1 1.325 -1.337 5.231 1.00 0.00 C HETATM 21 C16 UNL 1 2.645 -0.859 4.992 1.00 0.00 C HETATM 22 C17 UNL 1 3.754 -1.635 5.163 1.00 0.00 C HETATM 23 C18 UNL 1 3.561 -2.937 5.615 1.00 0.00 C HETATM 24 O3 UNL 1 4.709 -3.707 5.864 1.00 0.00 O HETATM 25 C19 UNL 1 2.313 -3.409 5.874 1.00 0.00 C HETATM 26 C20 UNL 1 1.192 -2.610 5.672 1.00 0.00 C HETATM 27 N4 UNL 1 -0.945 1.002 4.073 1.00 0.00 N HETATM 28 C21 UNL 1 -2.151 1.509 4.447 1.00 0.00 C HETATM 29 O4 UNL 1 -3.222 0.947 4.443 1.00 0.00 O HETATM 30 C22 UNL 1 -2.113 2.994 4.962 1.00 0.00 C HETATM 31 C23 UNL 1 -3.134 3.064 5.990 1.00 0.00 C HETATM 32 O5 UNL 1 -2.813 3.720 7.142 1.00 0.00 O HETATM 33 N5 UNL 1 -1.691 3.812 4.014 1.00 0.00 N HETATM 34 C24 UNL 1 -2.358 4.230 2.897 1.00 0.00 C HETATM 35 O6 UNL 1 -3.459 4.319 2.410 1.00 0.00 O HETATM 36 C25 UNL 1 -1.274 4.516 1.729 1.00 0.00 C HETATM 37 C26 UNL 1 -0.828 5.846 1.889 1.00 0.00 C HETATM 38 C27 UNL 1 -0.820 6.683 0.670 1.00 0.00 C HETATM 39 C28 UNL 1 -1.982 7.211 0.186 1.00 0.00 C HETATM 40 N6 UNL 1 -1.741 7.936 -0.912 1.00 0.00 N HETATM 41 C29 UNL 1 -0.455 7.842 -1.171 1.00 0.00 C HETATM 42 C30 UNL 1 0.351 8.460 -2.160 1.00 0.00 C HETATM 43 C31 UNL 1 1.682 8.208 -2.165 1.00 0.00 C HETATM 44 C32 UNL 1 2.318 7.393 -1.237 1.00 0.00 C HETATM 45 C33 UNL 1 1.508 6.807 -0.219 1.00 0.00 C HETATM 46 C34 UNL 1 0.209 7.037 -0.232 1.00 0.00 C HETATM 47 N7 UNL 1 -2.100 4.225 0.635 1.00 0.00 N HETATM 48 C35 UNL 1 -3.211 3.383 0.498 1.00 0.00 C HETATM 49 O7 UNL 1 -3.631 2.567 1.362 1.00 0.00 O HETATM 50 C36 UNL 1 -3.886 3.408 -0.788 1.00 0.00 C HETATM 51 C37 UNL 1 -5.472 3.463 -0.431 1.00 0.00 C HETATM 52 C38 UNL 1 -5.874 2.561 0.628 1.00 0.00 C HETATM 53 C39 UNL 1 -5.793 1.197 0.844 1.00 0.00 C HETATM 54 N8 UNL 1 -6.457 0.894 1.994 1.00 0.00 N HETATM 55 C40 UNL 1 -6.941 2.024 2.510 1.00 0.00 C HETATM 56 N9 UNL 1 -6.635 3.036 1.687 1.00 0.00 N HETATM 57 N10 UNL 1 -3.859 2.349 -1.664 1.00 0.00 N HETATM 58 C41 UNL 1 -4.266 2.632 -3.052 1.00 0.00 C HETATM 59 O8 UNL 1 -4.606 3.742 -3.418 1.00 0.00 O HETATM 60 C42 UNL 1 -4.193 1.448 -3.919 1.00 0.00 C HETATM 61 C43 UNL 1 -4.964 0.335 -3.237 1.00 0.00 C HETATM 62 C44 UNL 1 -4.196 -0.907 -3.562 1.00 0.00 C HETATM 63 C45 UNL 1 -3.009 -0.461 -4.300 1.00 0.00 C HETATM 64 O9 UNL 1 -2.276 -1.245 -4.987 1.00 0.00 O HETATM 65 N11 UNL 1 -2.921 0.981 -4.218 1.00 0.00 N HETATM 66 C46 UNL 1 3.315 0.998 0.145 1.00 0.00 C HETATM 67 O10 UNL 1 4.096 1.828 0.612 1.00 0.00 O HETATM 68 N12 UNL 1 3.609 -0.371 0.223 1.00 0.00 N HETATM 69 C47 UNL 1 4.734 -1.042 0.731 1.00 0.00 C HETATM 70 C48 UNL 1 4.477 -2.190 1.666 1.00 0.00 C HETATM 71 C49 UNL 1 3.729 -3.309 1.010 1.00 0.00 C HETATM 72 C50 UNL 1 3.162 -4.254 2.047 1.00 0.00 C HETATM 73 N13 UNL 1 1.786 -4.601 1.578 1.00 0.00 N HETATM 74 C51 UNL 1 1.175 -5.522 2.210 1.00 0.00 C HETATM 75 N14 UNL 1 1.825 -6.238 3.283 1.00 0.00 N HETATM 76 N15 UNL 1 -0.165 -5.877 1.962 1.00 0.00 N HETATM 77 C52 UNL 1 5.811 -1.204 -0.233 1.00 0.00 C HETATM 78 O11 UNL 1 7.005 -0.971 -0.040 1.00 0.00 O HETATM 79 N16 UNL 1 5.466 -1.654 -1.567 1.00 0.00 N HETATM 80 C53 UNL 1 4.879 -0.800 -2.638 1.00 0.00 C HETATM 81 C54 UNL 1 4.002 -1.734 -3.411 1.00 0.00 C HETATM 82 C55 UNL 1 4.530 -3.172 -3.101 1.00 0.00 C HETATM 83 C56 UNL 1 5.543 -2.884 -2.108 1.00 0.00 C HETATM 84 C57 UNL 1 6.729 -3.859 -1.942 1.00 0.00 C HETATM 85 O12 UNL 1 7.570 -3.467 -1.235 1.00 0.00 O HETATM 86 N17 UNL 1 6.347 -4.883 -2.803 1.00 0.00 N HETATM 87 C58 UNL 1 7.150 -5.738 -3.556 1.00 0.00 C HETATM 88 C59 UNL 1 7.885 -4.531 -4.345 1.00 0.00 C HETATM 89 N18 UNL 1 7.262 -3.900 -5.394 1.00 0.00 N HETATM 90 O13 UNL 1 8.971 -4.258 -3.859 1.00 0.00 O HETATM 91 H1 UNL 1 -0.246 3.082 -4.081 1.00 0.00 H HETATM 92 H2 UNL 1 0.445 1.451 -4.203 1.00 0.00 H HETATM 93 H3 UNL 1 1.522 2.914 -4.427 1.00 0.00 H HETATM 94 H4 UNL 1 -0.104 2.465 -1.872 1.00 0.00 H HETATM 95 H5 UNL 1 2.424 3.920 -1.790 1.00 0.00 H HETATM 96 H6 UNL 1 0.777 4.401 -1.297 1.00 0.00 H HETATM 97 H7 UNL 1 1.312 4.580 -2.991 1.00 0.00 H HETATM 98 H8 UNL 1 1.834 0.618 -2.482 1.00 0.00 H HETATM 99 H9 UNL 1 2.903 2.082 -2.227 1.00 0.00 H HETATM 100 H10 UNL 1 1.760 2.448 -0.046 1.00 0.00 H HETATM 101 H11 UNL 1 0.854 0.631 1.220 1.00 0.00 H HETATM 102 H12 UNL 1 0.376 -2.094 0.586 1.00 0.00 H HETATM 103 H13 UNL 1 -2.305 -1.783 -0.772 1.00 0.00 H HETATM 104 H14 UNL 1 -1.631 -3.191 0.208 1.00 0.00 H HETATM 105 H15 UNL 1 0.470 -2.501 -1.676 1.00 0.00 H HETATM 106 H16 UNL 1 -1.034 -2.270 -2.532 1.00 0.00 H HETATM 107 H17 UNL 1 -0.624 -4.800 -0.934 1.00 0.00 H HETATM 108 H18 UNL 1 -1.635 -4.483 -2.454 1.00 0.00 H HETATM 109 H19 UNL 1 1.018 -3.754 -3.173 1.00 0.00 H HETATM 110 H20 UNL 1 1.252 -5.047 -2.014 1.00 0.00 H HETATM 111 H21 UNL 1 0.323 -5.160 -4.760 1.00 0.00 H HETATM 112 H22 UNL 1 -0.746 -5.961 -3.725 1.00 0.00 H HETATM 113 H23 UNL 1 -1.988 -0.378 1.507 1.00 0.00 H HETATM 114 H24 UNL 1 -1.767 -0.867 4.392 1.00 0.00 H HETATM 115 H25 UNL 1 0.585 0.679 5.108 1.00 0.00 H HETATM 116 H26 UNL 1 -0.392 -0.436 6.025 1.00 0.00 H HETATM 117 H27 UNL 1 2.734 0.139 4.613 1.00 0.00 H HETATM 118 H28 UNL 1 4.741 -1.296 4.964 1.00 0.00 H HETATM 119 H29 UNL 1 5.336 -3.889 5.063 1.00 0.00 H HETATM 120 H30 UNL 1 2.159 -4.416 6.226 1.00 0.00 H HETATM 121 H31 UNL 1 0.194 -3.007 5.867 1.00 0.00 H HETATM 122 H32 UNL 1 -0.088 1.437 3.726 1.00 0.00 H HETATM 123 H33 UNL 1 -1.105 2.850 5.694 1.00 0.00 H HETATM 124 H34 UNL 1 -4.093 3.625 5.602 1.00 0.00 H HETATM 125 H35 UNL 1 -3.596 2.055 6.215 1.00 0.00 H HETATM 126 H36 UNL 1 -1.974 3.190 7.490 1.00 0.00 H HETATM 127 H37 UNL 1 -0.687 4.356 4.139 1.00 0.00 H HETATM 128 H38 UNL 1 -0.665 3.618 2.039 1.00 0.00 H HETATM 129 H39 UNL 1 -1.163 6.385 2.788 1.00 0.00 H HETATM 130 H40 UNL 1 0.336 5.756 2.142 1.00 0.00 H HETATM 131 H41 UNL 1 -2.995 7.073 0.629 1.00 0.00 H HETATM 132 H42 UNL 1 -2.405 8.545 -1.473 1.00 0.00 H HETATM 133 H43 UNL 1 -0.107 9.156 -2.881 1.00 0.00 H HETATM 134 H44 UNL 1 2.319 8.696 -2.924 1.00 0.00 H HETATM 135 H45 UNL 1 3.359 7.197 -1.323 1.00 0.00 H HETATM 136 H46 UNL 1 2.000 6.098 0.432 1.00 0.00 H HETATM 137 H47 UNL 1 -1.692 4.595 -0.315 1.00 0.00 H HETATM 138 H48 UNL 1 -3.778 4.423 -1.253 1.00 0.00 H HETATM 139 H49 UNL 1 -5.920 2.955 -1.423 1.00 0.00 H HETATM 140 H50 UNL 1 -5.831 4.442 -0.533 1.00 0.00 H HETATM 141 H51 UNL 1 -5.270 0.463 0.263 1.00 0.00 H HETATM 142 H52 UNL 1 -7.507 2.137 3.446 1.00 0.00 H HETATM 143 H53 UNL 1 -6.946 4.012 1.858 1.00 0.00 H HETATM 144 H54 UNL 1 -3.401 1.445 -1.434 1.00 0.00 H HETATM 145 H55 UNL 1 -4.685 1.703 -4.906 1.00 0.00 H HETATM 146 H56 UNL 1 -5.038 0.524 -2.144 1.00 0.00 H HETATM 147 H57 UNL 1 -6.015 0.349 -3.622 1.00 0.00 H HETATM 148 H58 UNL 1 -4.866 -1.588 -4.154 1.00 0.00 H HETATM 149 H59 UNL 1 -3.875 -1.391 -2.599 1.00 0.00 H HETATM 150 H60 UNL 1 -2.022 1.479 -4.280 1.00 0.00 H HETATM 151 H61 UNL 1 2.804 -1.032 -0.118 1.00 0.00 H HETATM 152 H62 UNL 1 5.188 -0.224 1.450 1.00 0.00 H HETATM 153 H63 UNL 1 3.790 -1.782 2.462 1.00 0.00 H HETATM 154 H64 UNL 1 5.428 -2.466 2.143 1.00 0.00 H HETATM 155 H65 UNL 1 3.109 -3.028 0.229 1.00 0.00 H HETATM 156 H66 UNL 1 4.631 -3.960 0.592 1.00 0.00 H HETATM 157 H67 UNL 1 3.676 -5.216 2.158 1.00 0.00 H HETATM 158 H68 UNL 1 3.085 -3.782 3.034 1.00 0.00 H HETATM 159 H69 UNL 1 1.748 -5.946 4.251 1.00 0.00 H HETATM 160 H70 UNL 1 2.362 -7.078 2.986 1.00 0.00 H HETATM 161 H71 UNL 1 -0.886 -5.463 2.604 1.00 0.00 H HETATM 162 H72 UNL 1 -0.454 -6.473 1.193 1.00 0.00 H HETATM 163 H73 UNL 1 5.761 -0.580 -3.327 1.00 0.00 H HETATM 164 H74 UNL 1 4.417 0.107 -2.299 1.00 0.00 H HETATM 165 H75 UNL 1 2.976 -1.640 -3.049 1.00 0.00 H HETATM 166 H76 UNL 1 4.090 -1.517 -4.503 1.00 0.00 H HETATM 167 H77 UNL 1 4.887 -3.578 -4.099 1.00 0.00 H HETATM 168 H78 UNL 1 3.698 -3.819 -2.802 1.00 0.00 H HETATM 169 H79 UNL 1 6.352 -2.304 -3.134 1.00 0.00 H HETATM 170 H80 UNL 1 5.298 -5.112 -2.732 1.00 0.00 H HETATM 171 H81 UNL 1 6.416 -6.005 -4.471 1.00 0.00 H HETATM 172 H82 UNL 1 7.808 -6.456 -3.466 1.00 0.00 H HETATM 173 H83 UNL 1 7.540 -2.877 -5.583 1.00 0.00 H HETATM 174 H84 UNL 1 6.589 -4.288 -6.067 1.00 0.00 H CONECT 1 2 91 92 93 CONECT 2 3 4 94 CONECT 3 95 96 97 CONECT 4 5 98 99 CONECT 5 6 66 100 CONECT 6 7 101 CONECT 7 8 8 9 CONECT 9 10 15 102 CONECT 10 11 103 104 CONECT 11 12 105 106 CONECT 12 13 107 108 CONECT 13 14 109 110 CONECT 14 111 112 CONECT 15 16 113 CONECT 16 17 17 18 CONECT 18 19 27 114 CONECT 19 20 115 116 CONECT 20 21 21 26 CONECT 21 22 117 CONECT 22 23 23 118 CONECT 23 24 25 CONECT 24 119 CONECT 25 26 26 120 CONECT 26 121 CONECT 27 28 122 CONECT 28 29 29 30 CONECT 30 31 33 123 CONECT 31 32 124 125 CONECT 32 126 CONECT 33 34 127 CONECT 34 35 35 36 CONECT 36 37 47 128 CONECT 37 38 129 130 CONECT 38 39 39 46 CONECT 39 40 131 CONECT 40 41 132 CONECT 41 42 42 46 CONECT 42 43 133 CONECT 43 44 44 134 CONECT 44 45 135 CONECT 45 46 46 136 CONECT 47 48 137 CONECT 48 49 49 50 CONECT 50 51 57 138 CONECT 51 52 139 140 CONECT 52 53 53 56 CONECT 53 54 141 CONECT 54 55 55 CONECT 55 56 142 CONECT 56 143 CONECT 57 58 144 CONECT 58 59 59 60 CONECT 60 61 65 145 CONECT 61 62 146 147 CONECT 62 63 148 149 CONECT 63 64 64 65 CONECT 65 150 CONECT 66 67 67 68 CONECT 68 69 151 CONECT 69 70 77 152 CONECT 70 71 153 154 CONECT 71 72 155 156 CONECT 72 73 157 158 CONECT 73 74 74 CONECT 74 75 76 CONECT 75 159 160 CONECT 76 161 162 CONECT 77 78 78 79 CONECT 79 80 83 CONECT 80 81 163 164 CONECT 81 82 165 166 CONECT 82 83 167 168 CONECT 83 84 169 CONECT 84 85 85 86 CONECT 86 87 170 CONECT 87 88 171 172 CONECT 88 89 90 90 CONECT 89 173 174 END SMILES for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2)CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O INCHI for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2)InChI=1S/C59H84N18O13/c1-32(2)23-42(52(84)71-41(12-7-21-65-59(62)63)58(90)77-22-8-13-47(77)57(89)67-29-48(61)80)72-50(82)39(11-5-6-20-60)70-53(85)43(24-33-14-16-36(79)17-15-33)73-56(88)46(30-78)76-54(86)44(25-34-27-66-38-10-4-3-9-37(34)38)74-55(87)45(26-35-28-64-31-68-35)75-51(83)40-18-19-49(81)69-40/h3-4,9-10,14-17,27-28,31-32,39-47,66,78-79H,5-8,11-13,18-26,29-30,60H2,1-2H3,(H2,61,80)(H,64,68)(H,67,89)(H,69,81)(H,70,85)(H,71,84)(H,72,82)(H,73,88)(H,74,87)(H,75,83)(H,76,86)(H4,62,63,65) 3D Structure for HMDB0246911 (Pyr-his-trp-ser-tyr-D-lys-leu-arg-pro-gly-NH2) | 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| Synonyms |
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| Chemical Formula | C59H84N18O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1253.434 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1252.646524837 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-amino-N-{1-[(1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl}-2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-amino-N-[1-({1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]-2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H84N18O13/c1-32(2)23-42(52(84)71-41(12-7-21-65-59(62)63)58(90)77-22-8-13-47(77)57(89)67-29-48(61)80)72-50(82)39(11-5-6-20-60)70-53(85)43(24-33-14-16-36(79)17-15-33)73-56(88)46(30-78)76-54(86)44(25-34-27-66-38-10-4-3-9-37(34)38)74-55(87)45(26-35-28-64-31-68-35)75-51(83)40-18-19-49(81)69-40/h3-4,9-10,14-17,27-28,31-32,39-47,66,78-79H,5-8,11-13,18-26,29-30,60H2,1-2H3,(H2,61,80)(H,64,68)(H,67,89)(H,69,81)(H,70,85)(H,71,84)(H,72,82)(H,73,88)(H,74,87)(H,75,83)(H,76,86)(H4,62,63,65) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HOWBSMILMYIFKQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4349007 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5176735 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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