Showing metabocard for (D-Ser4,D-Trp6)-LHRH (HMDB0250802)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 07:54:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:02:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0250802 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (D-Ser4,D-Trp6)-LHRH | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[5-carbamimidamido-1-(2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]-2-({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]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-4-methylpentanimidic 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 N-[5-carbamimidamido-1-(2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]-2-({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]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-4-methylpentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (d-ser4,d-trp6)-lhrh is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (D-Ser4,D-Trp6)-LHRH 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 HMDB0250802 ((D-Ser4,D-Trp6)-LHRH)Mrv1652309112109542D 95102 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 18.1550 -8.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6225 -7.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8586 -8.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9190 -8.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3479 -9.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5780 -10.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3792 -10.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9502 -9.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7202 -9.0391 0.0000 C 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 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 36 44 1 0 0 0 0 34 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 53 56 1 0 0 0 0 48 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 60 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 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 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 71 76 1 0 0 0 0 68 76 1 0 0 0 0 66 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 82 86 1 0 0 0 0 80 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 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 90 95 1 0 0 0 0 M END 3D MOL for HMDB0250802 ((D-Ser4,D-Trp6)-LHRH)HMDB0259272
RDKit 3D
TRIPTORELIN
177184 0 0 0 0 0 0 0 0999 V2000
-5.1747 -2.8209 3.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -1.8304 2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 -1.3614 2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 -2.5689 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -1.7997 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2212 -2.8212 0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 -3.3259 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -2.8047 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 -4.3149 -1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 -4.6942 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 -5.2339 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 -4.5976 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -5.4564 1.4646 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 -6.5984 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 -7.7483 2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 -8.7698 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -8.6788 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -7.5328 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -6.4696 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 -3.7359 -3.3083 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 -2.3844 -3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -1.6916 -2.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 -1.6791 -4.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -2.4672 -5.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -1.7954 -7.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -2.0352 -8.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -1.4195 -9.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -0.5712 -9.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 0.0613 -10.8446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -0.3437 -8.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 -0.9487 -7.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 -0.3235 -4.5672 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 -0.1673 -3.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -1.2107 -3.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8771 1.1240 -3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 1.9545 -4.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 2.2183 -5.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 0.8519 -2.9812 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 0.7508 -1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 0.9277 -1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 0.4996 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6716 0.1930 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 -0.9531 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2719 -2.2307 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 -3.0338 -2.1074 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 -2.3627 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1562 -2.7577 -4.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2217 -1.8382 -5.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -0.5292 -5.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 -0.1448 -4.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4388 -1.0573 -3.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7582 -0.3443 0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0804 -0.1533 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 0.7756 2.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.9578 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 0.0091 3.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 -0.6103 4.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -0.7100 6.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -1.3428 6.9155 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -1.6595 6.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 -1.2184 4.8732 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 -1.3438 3.9102 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 -2.6113 4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -3.3735 4.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -3.1338 5.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7960 -3.5004 4.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 -4.4921 5.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2154 -5.2024 6.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3062 -6.3471 6.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 -4.4267 6.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 -0.6480 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -0.6647 1.3485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 0.5406 1.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 1.6950 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 1.9996 3.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 3.0995 4.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 2.8439 4.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 3.9583 5.6729 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 4.2350 5.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 3.4516 4.8720 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 5.3004 6.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 2.8702 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6626 2.9153 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 3.8293 1.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0966 3.8324 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 4.3384 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 4.7155 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 5.0156 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 5.3986 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 5.3389 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 5.8477 -1.6033 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 6.2102 -2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4214 6.5884 -3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2410 6.5490 -4.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 6.9454 -4.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 -3.6402 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -3.2601 4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9551 -2.3529 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 -1.0045 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 -0.4234 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8801 -1.1411 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8060 -2.0695 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2131 -3.4939 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -2.8596 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 -1.5078 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 -3.1376 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 -5.2019 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 -3.7647 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -5.3769 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -3.6081 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -5.2462 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 -7.7547 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 -9.6559 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -9.5200 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 -7.4565 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -4.3837 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 -1.5524 -5.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -3.4697 -5.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -2.6632 -5.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -2.7043 -7.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 -1.6043 -9.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 0.9744 -10.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 0.3176 -8.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0569 -0.7846 -6.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 0.4644 -4.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 1.7002 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5051 2.9441 -4.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 1.4830 -5.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 3.0527 -5.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 0.7550 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 1.5185 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 1.1350 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.1756 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 -2.5181 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8520 -4.0602 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4064 -3.7837 -4.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5292 -2.1965 -6.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 0.1914 -6.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 0.8944 -3.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -1.1033 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 -1.8358 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 0.8081 4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 0.5135 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -0.3528 6.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 -2.1704 6.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 -1.3279 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 -0.6587 4.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 -2.4171 6.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 -4.0204 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -2.6068 4.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1076 -5.2033 5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 -4.0098 6.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 -4.7814 6.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 0.6624 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 1.4738 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7509 1.0623 4.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 2.0886 3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 3.1472 5.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 4.1081 3.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 1.9649 5.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2177 2.6774 4.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7144 3.5014 3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 2.8375 5.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 5.2364 6.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 6.1503 6.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 2.8402 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 4.5945 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 3.5715 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 5.2526 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 3.8112 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 5.5736 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 5.8962 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 5.9074 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 7.0762 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 5.3686 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 5.6343 -4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 7.3999 -4.4052 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 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
9 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
28 30 1 0
30 31 2 0
23 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
41 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
55 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
5 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 2 3
79 80 1 0
79 81 1 0
74 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
93 95 2 0
19 11 1 0
31 25 1 0
51 43 1 0
61 57 1 0
70 65 1 0
88 84 1 0
19 14 1 0
51 46 1 0
1 96 1 0
1 97 1 0
1 98 1 0
2 99 1 0
3100 1 0
3101 1 0
3102 1 0
4103 1 0
4104 1 0
5105 1 0
6106 1 0
9107 1 0
10108 1 0
10109 1 0
12110 1 0
13111 1 0
15112 1 0
16113 1 0
17114 1 0
18115 1 0
20116 1 0
23117 1 0
24118 1 0
24119 1 0
26120 1 0
27121 1 0
29122 1 0
30123 1 0
31124 1 0
32125 1 0
35126 1 0
36127 1 0
36128 1 0
37129 1 0
38130 1 0
41131 1 0
42132 1 0
42133 1 0
44134 1 0
45135 1 0
47136 1 0
48137 1 0
49138 1 0
50139 1 0
52140 1 0
55141 1 0
56142 1 0
56143 1 0
58144 1 0
60145 1 0
61146 1 0
62147 1 0
65148 1 0
66149 1 0
66150 1 0
67151 1 0
67152 1 0
70153 1 0
73154 1 0
74155 1 0
75156 1 0
75157 1 0
76158 1 0
76159 1 0
77160 1 0
77161 1 0
80162 1 0
80163 1 0
81164 1 0
81165 1 0
85166 1 0
85167 1 0
86168 1 0
86169 1 0
87170 1 0
87171 1 0
88172 1 0
91173 1 0
92174 1 0
92175 1 0
94176 1 0
94177 1 0
M END
3D SDF for HMDB0250802 ((D-Ser4,D-Trp6)-LHRH)
Mrv1652309112109542D
95102 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
18.1550 -8.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6225 -7.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8586 -8.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9190 -8.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3479 -9.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5780 -10.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3792 -10.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9502 -9.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7202 -9.0391 0.0000 C 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 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
39 44 1 0 0 0 0
36 44 1 0 0 0 0
34 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
50 55 1 0 0 0 0
53 56 1 0 0 0 0
48 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 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 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
71 76 1 0 0 0 0
68 76 1 0 0 0 0
66 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
82 86 1 0 0 0 0
80 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
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
90 95 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250802
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)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/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)
> <INCHI_KEY>
VXKHXGOKWPXYNA-UHFFFAOYSA-N
> <FORMULA>
C64H82N18O13
> <MOLECULAR_WEIGHT>
1311.473
> <EXACT_MASS>
1310.630874772
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
135.3218479903089
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-(1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl)-2-{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]-3-(1H-indol-3-yl)propanamido}-4-methylpentanamide
> <ALOGPS_LOGP>
1.03
> <JCHEM_LOGP>
-3.9950656341969037
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.630590313177798
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471071507256514
> <JCHEM_PKA_STRONGEST_BASIC>
11.168476807812691
> <JCHEM_POLAR_SURFACE_AREA>
490.4199999999999
> <JCHEM_REFRACTIVITY>
342.7047
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-2-{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]-3-(1H-indol-3-yl)propanamido}-4-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0250802 ((D-Ser4,D-Trp6)-LHRH)HMDB0259272
RDKit 3D
TRIPTORELIN
177184 0 0 0 0 0 0 0 0999 V2000
-5.1747 -2.8209 3.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -1.8304 2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 -1.3614 2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 -2.5689 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -1.7997 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2212 -2.8212 0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 -3.3259 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -2.8047 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 -4.3149 -1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 -4.6942 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 -5.2339 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 -4.5976 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -5.4564 1.4646 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 -6.5984 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 -7.7483 2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 -8.7698 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -8.6788 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -7.5328 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -6.4696 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 -3.7359 -3.3083 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 -2.3844 -3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -1.6916 -2.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 -1.6791 -4.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -2.4672 -5.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -1.7954 -7.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -2.0352 -8.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -1.4195 -9.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -0.5712 -9.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 0.0613 -10.8446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -0.3437 -8.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 -0.9487 -7.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 -0.3235 -4.5672 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 -0.1673 -3.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -1.2107 -3.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8771 1.1240 -3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 1.9545 -4.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 2.2183 -5.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 0.8519 -2.9812 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 0.7508 -1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 0.9277 -1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 0.4996 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6716 0.1930 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 -0.9531 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2719 -2.2307 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 -3.0338 -2.1074 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 -2.3627 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1562 -2.7577 -4.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2217 -1.8382 -5.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -0.5292 -5.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 -0.1448 -4.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4388 -1.0573 -3.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7582 -0.3443 0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0804 -0.1533 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 0.7756 2.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.9578 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 0.0091 3.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 -0.6103 4.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -0.7100 6.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -1.3428 6.9155 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -1.6595 6.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 -1.2184 4.8732 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 -1.3438 3.9102 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 -2.6113 4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -3.3735 4.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -3.1338 5.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7960 -3.5004 4.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 -4.4921 5.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2154 -5.2024 6.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3062 -6.3471 6.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 -4.4267 6.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 -0.6480 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -0.6647 1.3485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 0.5406 1.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 1.6950 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 1.9996 3.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 3.0995 4.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 2.8439 4.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 3.9583 5.6729 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 4.2350 5.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 3.4516 4.8720 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 5.3004 6.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 2.8702 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6626 2.9153 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 3.8293 1.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0966 3.8324 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 4.3384 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 4.7155 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 5.0156 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 5.3986 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 5.3389 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 5.8477 -1.6033 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 6.2102 -2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4214 6.5884 -3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2410 6.5490 -4.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 6.9454 -4.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 -3.6402 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -3.2601 4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9551 -2.3529 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 -1.0045 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 -0.4234 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8801 -1.1411 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8060 -2.0695 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2131 -3.4939 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -2.8596 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 -1.5078 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 -3.1376 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 -5.2019 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 -3.7647 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -5.3769 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -3.6081 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -5.2462 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 -7.7547 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 -9.6559 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -9.5200 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 -7.4565 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -4.3837 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 -1.5524 -5.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -3.4697 -5.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -2.6632 -5.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -2.7043 -7.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 -1.6043 -9.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 0.9744 -10.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 0.3176 -8.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0569 -0.7846 -6.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 0.4644 -4.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 1.7002 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5051 2.9441 -4.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 1.4830 -5.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 3.0527 -5.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 0.7550 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 1.5185 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 1.1350 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.1756 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 -2.5181 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8520 -4.0602 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4064 -3.7837 -4.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5292 -2.1965 -6.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 0.1914 -6.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 0.8944 -3.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -1.1033 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 -1.8358 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 0.8081 4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 0.5135 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -0.3528 6.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 -2.1704 6.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 -1.3279 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 -0.6587 4.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 -2.4171 6.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 -4.0204 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -2.6068 4.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1076 -5.2033 5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 -4.0098 6.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 -4.7814 6.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 0.6624 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 1.4738 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7509 1.0623 4.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 2.0886 3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 3.1472 5.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 4.1081 3.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 1.9649 5.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2177 2.6774 4.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7144 3.5014 3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 2.8375 5.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 5.2364 6.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 6.1503 6.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 2.8402 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 4.5945 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 3.5715 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 5.2526 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 3.8112 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 5.5736 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 5.8962 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 5.9074 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 7.0762 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 5.3686 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 5.6343 -4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 7.3999 -4.4052 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 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
9 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
28 30 1 0
30 31 2 0
23 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
41 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
55 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
5 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 2 3
79 80 1 0
79 81 1 0
74 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
93 95 2 0
19 11 1 0
31 25 1 0
51 43 1 0
61 57 1 0
70 65 1 0
88 84 1 0
19 14 1 0
51 46 1 0
1 96 1 0
1 97 1 0
1 98 1 0
2 99 1 0
3100 1 0
3101 1 0
3102 1 0
4103 1 0
4104 1 0
5105 1 0
6106 1 0
9107 1 0
10108 1 0
10109 1 0
12110 1 0
13111 1 0
15112 1 0
16113 1 0
17114 1 0
18115 1 0
20116 1 0
23117 1 0
24118 1 0
24119 1 0
26120 1 0
27121 1 0
29122 1 0
30123 1 0
31124 1 0
32125 1 0
35126 1 0
36127 1 0
36128 1 0
37129 1 0
38130 1 0
41131 1 0
42132 1 0
42133 1 0
44134 1 0
45135 1 0
47136 1 0
48137 1 0
49138 1 0
50139 1 0
52140 1 0
55141 1 0
56142 1 0
56143 1 0
58144 1 0
60145 1 0
61146 1 0
62147 1 0
65148 1 0
66149 1 0
66150 1 0
67151 1 0
67152 1 0
70153 1 0
73154 1 0
74155 1 0
75156 1 0
75157 1 0
76158 1 0
76159 1 0
77160 1 0
77161 1 0
80162 1 0
80163 1 0
81164 1 0
81165 1 0
85166 1 0
85167 1 0
86168 1 0
86169 1 0
87170 1 0
87171 1 0
88172 1 0
91173 1 0
92174 1 0
92175 1 0
94176 1 0
94177 1 0
M END
PDB for HMDB0250802 ((D-Ser4,D-Trp6)-LHRH)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 33.889 -15.564 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.895 -14.388 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 31.469 -14.970 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 31.582 -16.505 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 30.516 -17.617 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 30.946 -19.096 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 32.441 -19.463 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 33.507 -18.352 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 33.078 -16.873 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 37.631 -13.952 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 38.497 -15.226 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 37.826 -16.613 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 40.033 -15.114 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 40.703 -13.727 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 39.838 -12.453 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 38.302 -12.566 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 37.436 -11.292 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 38.107 -9.906 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 39.643 -9.793 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 40.508 -11.067 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 37.241 -8.632 0.000 0.00 0.00 O+0 HETATM 57 N UNK 0 40.898 -16.387 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 42.434 -16.275 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 43.105 -14.888 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 43.300 -17.549 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 42.629 -18.935 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 41.093 -19.048 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 44.835 -17.436 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 45.701 -18.710 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 45.031 -20.096 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 47.237 -18.597 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 48.102 -19.871 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 49.638 -19.758 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 50.450 -18.449 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 51.945 -18.817 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 52.058 -20.353 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 53.275 -21.297 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 53.066 -22.823 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 51.640 -23.404 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 50.423 -22.460 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 50.632 -20.935 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 47.907 -17.211 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 47.042 -15.937 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 45.506 -16.049 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 47.712 -14.550 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 49.138 -13.969 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 50.355 -14.913 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 51.834 -14.483 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 52.699 -15.757 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 51.755 -16.974 0.000 0.00 0.00 C+0 HETATM 86 N UNK 0 50.306 -16.452 0.000 0.00 0.00 N+0 HETATM 87 N UNK 0 46.495 -13.606 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 46.705 -12.081 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 48.130 -11.499 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 45.488 -11.137 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 44.009 -11.566 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 43.143 -10.292 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 44.087 -9.076 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 43.658 -7.597 0.000 0.00 0.00 O+0 HETATM 95 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 45 CONECT 35 34 36 CONECT 36 35 37 44 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 44 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 39 36 CONECT 45 34 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 57 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 56 CONECT 54 53 55 CONECT 55 54 50 CONECT 56 53 CONECT 57 48 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 63 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 77 CONECT 67 66 68 CONECT 68 67 69 76 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 76 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 71 68 CONECT 77 66 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 87 CONECT 81 80 82 CONECT 82 81 83 86 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 82 CONECT 87 80 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 95 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 90 MASTER 0 0 0 0 0 0 0 0 95 0 204 0 END 3D PDB for HMDB0250802 ((D-Ser4,D-Trp6)-LHRH)COMPND HMDB0250802 HETATM 1 C1 UNL 1 2.015 4.465 3.412 1.00 0.00 C HETATM 2 C2 UNL 1 3.359 4.898 2.823 1.00 0.00 C HETATM 3 C3 UNL 1 3.596 6.367 3.092 1.00 0.00 C HETATM 4 C4 UNL 1 3.394 4.592 1.337 1.00 0.00 C HETATM 5 C5 UNL 1 3.236 3.166 1.093 1.00 0.00 C HETATM 6 N1 UNL 1 3.225 2.868 -0.397 1.00 0.00 N HETATM 7 C6 UNL 1 2.683 1.626 -0.697 1.00 0.00 C HETATM 8 O1 UNL 1 2.309 0.943 0.343 1.00 0.00 O HETATM 9 C7 UNL 1 2.427 0.902 -1.979 1.00 0.00 C HETATM 10 C8 UNL 1 1.511 1.900 -2.718 1.00 0.00 C HETATM 11 C9 UNL 1 1.086 1.507 -4.043 1.00 0.00 C HETATM 12 C10 UNL 1 1.832 0.836 -4.985 1.00 0.00 C HETATM 13 N2 UNL 1 1.056 0.698 -6.071 1.00 0.00 N HETATM 14 C11 UNL 1 -0.160 1.260 -5.851 1.00 0.00 C HETATM 15 C12 UNL 1 -1.312 1.429 -6.597 1.00 0.00 C HETATM 16 C13 UNL 1 -2.400 2.074 -6.102 1.00 0.00 C HETATM 17 C14 UNL 1 -2.406 2.599 -4.803 1.00 0.00 C HETATM 18 C15 UNL 1 -1.280 2.442 -4.052 1.00 0.00 C HETATM 19 C16 UNL 1 -0.169 1.780 -4.573 1.00 0.00 C HETATM 20 N3 UNL 1 1.906 -0.348 -1.680 1.00 0.00 N HETATM 21 C17 UNL 1 1.643 -1.598 -2.251 1.00 0.00 C HETATM 22 O2 UNL 1 1.799 -1.968 -3.423 1.00 0.00 O HETATM 23 C18 UNL 1 1.091 -2.633 -1.284 1.00 0.00 C HETATM 24 C19 UNL 1 2.073 -3.705 -0.980 1.00 0.00 C HETATM 25 C20 UNL 1 1.481 -4.668 0.021 1.00 0.00 C HETATM 26 C21 UNL 1 0.904 -5.824 -0.402 1.00 0.00 C HETATM 27 C22 UNL 1 0.314 -6.658 0.558 1.00 0.00 C HETATM 28 C23 UNL 1 0.321 -6.318 1.886 1.00 0.00 C HETATM 29 O3 UNL 1 -0.272 -7.157 2.844 1.00 0.00 O HETATM 30 C24 UNL 1 0.911 -5.146 2.282 1.00 0.00 C HETATM 31 C25 UNL 1 1.507 -4.284 1.372 1.00 0.00 C HETATM 32 N4 UNL 1 -0.127 -3.192 -1.856 1.00 0.00 N HETATM 33 C26 UNL 1 -1.325 -2.611 -1.352 1.00 0.00 C HETATM 34 O4 UNL 1 -1.178 -1.636 -0.492 1.00 0.00 O HETATM 35 C27 UNL 1 -2.701 -2.974 -1.672 1.00 0.00 C HETATM 36 C28 UNL 1 -2.886 -4.444 -1.124 1.00 0.00 C HETATM 37 O5 UNL 1 -2.003 -5.260 -1.804 1.00 0.00 O HETATM 38 N5 UNL 1 -3.556 -2.111 -0.978 1.00 0.00 N HETATM 39 C29 UNL 1 -4.705 -1.443 -0.761 1.00 0.00 C HETATM 40 O6 UNL 1 -5.738 -1.454 -1.414 1.00 0.00 O HETATM 41 C30 UNL 1 -4.748 -0.496 0.515 1.00 0.00 C HETATM 42 C31 UNL 1 -4.746 0.845 -0.139 1.00 0.00 C HETATM 43 C32 UNL 1 -4.711 2.033 0.685 1.00 0.00 C HETATM 44 C33 UNL 1 -5.735 2.775 1.211 1.00 0.00 C HETATM 45 N6 UNL 1 -5.212 3.764 1.931 1.00 0.00 N HETATM 46 C34 UNL 1 -3.851 3.718 1.910 1.00 0.00 C HETATM 47 C35 UNL 1 -2.875 4.505 2.468 1.00 0.00 C HETATM 48 C36 UNL 1 -1.553 4.215 2.249 1.00 0.00 C HETATM 49 C37 UNL 1 -1.190 3.135 1.470 1.00 0.00 C HETATM 50 C38 UNL 1 -2.195 2.373 0.932 1.00 0.00 C HETATM 51 C39 UNL 1 -3.526 2.645 1.137 1.00 0.00 C HETATM 52 N7 UNL 1 -5.949 -0.823 1.186 1.00 0.00 N HETATM 53 C40 UNL 1 -6.809 -1.925 1.097 1.00 0.00 C HETATM 54 O7 UNL 1 -6.642 -2.849 0.305 1.00 0.00 O HETATM 55 C41 UNL 1 -8.011 -1.974 2.017 1.00 0.00 C HETATM 56 C42 UNL 1 -7.712 -2.322 3.404 1.00 0.00 C HETATM 57 C43 UNL 1 -6.746 -1.469 4.116 1.00 0.00 C HETATM 58 C44 UNL 1 -5.356 -1.685 4.167 1.00 0.00 C HETATM 59 N8 UNL 1 -4.835 -0.709 4.902 1.00 0.00 N HETATM 60 C45 UNL 1 -5.826 0.082 5.296 1.00 0.00 C HETATM 61 N9 UNL 1 -6.998 -0.371 4.823 1.00 0.00 N HETATM 62 N10 UNL 1 -9.013 -1.036 1.671 1.00 0.00 N HETATM 63 C46 UNL 1 -10.021 -1.220 0.741 1.00 0.00 C HETATM 64 O8 UNL 1 -10.145 -2.278 0.104 1.00 0.00 O HETATM 65 C47 UNL 1 -10.987 -0.085 0.510 1.00 0.00 C HETATM 66 C48 UNL 1 -10.266 1.135 0.040 1.00 0.00 C HETATM 67 C49 UNL 1 -11.085 1.699 -1.090 1.00 0.00 C HETATM 68 C50 UNL 1 -12.116 0.688 -1.364 1.00 0.00 C HETATM 69 O9 UNL 1 -12.990 0.823 -2.259 1.00 0.00 O HETATM 70 N11 UNL 1 -11.952 -0.396 -0.493 1.00 0.00 N HETATM 71 C51 UNL 1 4.483 2.409 1.476 1.00 0.00 C HETATM 72 O10 UNL 1 5.503 2.655 0.773 1.00 0.00 O HETATM 73 N12 UNL 1 4.539 1.475 2.513 1.00 0.00 N HETATM 74 C52 UNL 1 5.846 0.810 2.701 1.00 0.00 C HETATM 75 C53 UNL 1 5.855 -0.009 3.911 1.00 0.00 C HETATM 76 C54 UNL 1 5.585 0.539 5.235 1.00 0.00 C HETATM 77 C55 UNL 1 4.280 1.169 5.571 1.00 0.00 C HETATM 78 N13 UNL 1 4.363 1.417 7.062 1.00 0.00 N HETATM 79 C56 UNL 1 3.277 1.263 7.758 1.00 0.00 C HETATM 80 N14 UNL 1 3.162 1.437 9.138 1.00 0.00 N HETATM 81 N15 UNL 1 2.089 0.914 7.051 1.00 0.00 N HETATM 82 C57 UNL 1 5.762 -0.193 1.510 1.00 0.00 C HETATM 83 O11 UNL 1 4.690 -0.822 1.470 1.00 0.00 O HETATM 84 N16 UNL 1 6.763 -0.387 0.570 1.00 0.00 N HETATM 85 C58 UNL 1 6.673 -1.447 -0.456 1.00 0.00 C HETATM 86 C59 UNL 1 8.018 -1.582 -1.091 1.00 0.00 C HETATM 87 C60 UNL 1 8.958 -0.796 -0.188 1.00 0.00 C HETATM 88 C61 UNL 1 7.997 0.343 0.247 1.00 0.00 C HETATM 89 C62 UNL 1 7.756 1.172 -0.952 1.00 0.00 C HETATM 90 O12 UNL 1 6.711 1.024 -1.608 1.00 0.00 O HETATM 91 N17 UNL 1 8.659 2.173 -1.440 1.00 0.00 N HETATM 92 C63 UNL 1 8.356 2.959 -2.614 1.00 0.00 C HETATM 93 C64 UNL 1 8.245 2.117 -3.857 1.00 0.00 C HETATM 94 N18 UNL 1 7.923 2.726 -5.090 1.00 0.00 N HETATM 95 O13 UNL 1 8.437 0.884 -3.817 1.00 0.00 O HETATM 96 H1 UNL 1 2.130 3.827 4.311 1.00 0.00 H HETATM 97 H2 UNL 1 1.498 5.396 3.743 1.00 0.00 H HETATM 98 H3 UNL 1 1.445 3.914 2.667 1.00 0.00 H HETATM 99 H4 UNL 1 4.133 4.327 3.375 1.00 0.00 H HETATM 100 H5 UNL 1 2.655 6.880 3.413 1.00 0.00 H HETATM 101 H6 UNL 1 4.059 6.889 2.245 1.00 0.00 H HETATM 102 H7 UNL 1 4.307 6.489 3.962 1.00 0.00 H HETATM 103 H8 UNL 1 4.417 4.945 0.981 1.00 0.00 H HETATM 104 H9 UNL 1 2.654 5.254 0.842 1.00 0.00 H HETATM 105 H10 UNL 1 2.368 2.693 1.502 1.00 0.00 H HETATM 106 H11 UNL 1 3.595 3.565 -1.025 1.00 0.00 H HETATM 107 H12 UNL 1 3.325 0.882 -2.669 1.00 0.00 H HETATM 108 H13 UNL 1 2.171 2.817 -2.855 1.00 0.00 H HETATM 109 H14 UNL 1 0.684 2.247 -2.083 1.00 0.00 H HETATM 110 H15 UNL 1 2.874 0.475 -4.863 1.00 0.00 H HETATM 111 H16 UNL 1 1.354 0.217 -6.968 1.00 0.00 H HETATM 112 H17 UNL 1 -1.274 1.009 -7.615 1.00 0.00 H HETATM 113 H18 UNL 1 -3.299 2.193 -6.736 1.00 0.00 H HETATM 114 H19 UNL 1 -3.307 3.096 -4.484 1.00 0.00 H HETATM 115 H20 UNL 1 -1.266 2.838 -3.055 1.00 0.00 H HETATM 116 H21 UNL 1 1.550 -0.375 -0.596 1.00 0.00 H HETATM 117 H22 UNL 1 0.809 -2.065 -0.334 1.00 0.00 H HETATM 118 H23 UNL 1 2.974 -3.292 -0.477 1.00 0.00 H HETATM 119 H24 UNL 1 2.388 -4.289 -1.856 1.00 0.00 H HETATM 120 H25 UNL 1 0.881 -6.132 -1.445 1.00 0.00 H HETATM 121 H26 UNL 1 -0.144 -7.588 0.228 1.00 0.00 H HETATM 122 H27 UNL 1 -1.255 -6.983 3.025 1.00 0.00 H HETATM 123 H28 UNL 1 0.904 -4.884 3.334 1.00 0.00 H HETATM 124 H29 UNL 1 1.971 -3.360 1.669 1.00 0.00 H HETATM 125 H30 UNL 1 -0.138 -3.928 -2.540 1.00 0.00 H HETATM 126 H31 UNL 1 -2.944 -3.089 -2.751 1.00 0.00 H HETATM 127 H32 UNL 1 -2.643 -4.391 -0.048 1.00 0.00 H HETATM 128 H33 UNL 1 -3.923 -4.761 -1.232 1.00 0.00 H HETATM 129 H34 UNL 1 -2.459 -6.018 -2.211 1.00 0.00 H HETATM 130 H35 UNL 1 -2.858 -1.817 0.002 1.00 0.00 H HETATM 131 H36 UNL 1 -3.805 -0.716 1.021 1.00 0.00 H HETATM 132 H37 UNL 1 -5.593 0.846 -0.879 1.00 0.00 H HETATM 133 H38 UNL 1 -3.826 0.848 -0.808 1.00 0.00 H HETATM 134 H39 UNL 1 -6.805 2.583 1.062 1.00 0.00 H HETATM 135 H40 UNL 1 -5.711 4.518 2.473 1.00 0.00 H HETATM 136 H41 UNL 1 -3.138 5.355 3.082 1.00 0.00 H HETATM 137 H42 UNL 1 -0.749 4.833 2.685 1.00 0.00 H HETATM 138 H43 UNL 1 -0.154 2.901 1.293 1.00 0.00 H HETATM 139 H44 UNL 1 -1.943 1.514 0.305 1.00 0.00 H HETATM 140 H45 UNL 1 -6.247 -0.068 1.911 1.00 0.00 H HETATM 141 H46 UNL 1 -8.519 -2.986 1.622 1.00 0.00 H HETATM 142 H47 UNL 1 -8.632 -2.393 4.035 1.00 0.00 H HETATM 143 H48 UNL 1 -7.280 -3.364 3.434 1.00 0.00 H HETATM 144 H49 UNL 1 -4.858 -2.528 3.668 1.00 0.00 H HETATM 145 H50 UNL 1 -5.717 0.983 5.926 1.00 0.00 H HETATM 146 H51 UNL 1 -7.937 0.096 5.005 1.00 0.00 H HETATM 147 H52 UNL 1 -8.966 -0.100 2.185 1.00 0.00 H HETATM 148 H53 UNL 1 -11.468 0.095 1.497 1.00 0.00 H HETATM 149 H54 UNL 1 -9.223 0.888 -0.276 1.00 0.00 H HETATM 150 H55 UNL 1 -10.246 1.935 0.836 1.00 0.00 H HETATM 151 H56 UNL 1 -10.472 1.940 -1.991 1.00 0.00 H HETATM 152 H57 UNL 1 -11.620 2.637 -0.752 1.00 0.00 H HETATM 153 H58 UNL 1 -12.483 -1.297 -0.600 1.00 0.00 H HETATM 154 H59 UNL 1 3.767 1.226 3.100 1.00 0.00 H HETATM 155 H60 UNL 1 6.678 1.436 2.502 1.00 0.00 H HETATM 156 H61 UNL 1 6.836 -0.633 3.950 1.00 0.00 H HETATM 157 H62 UNL 1 5.101 -0.890 3.777 1.00 0.00 H HETATM 158 H63 UNL 1 5.687 -0.326 5.990 1.00 0.00 H HETATM 159 H64 UNL 1 6.393 1.257 5.571 1.00 0.00 H HETATM 160 H65 UNL 1 3.443 0.454 5.469 1.00 0.00 H HETATM 161 H66 UNL 1 4.092 2.158 5.156 1.00 0.00 H HETATM 162 H67 UNL 1 2.340 1.061 9.652 1.00 0.00 H HETATM 163 H68 UNL 1 3.889 1.933 9.684 1.00 0.00 H HETATM 164 H69 UNL 1 1.567 0.066 7.327 1.00 0.00 H HETATM 165 H70 UNL 1 1.768 1.505 6.284 1.00 0.00 H HETATM 166 H71 UNL 1 6.458 -2.425 0.039 1.00 0.00 H HETATM 167 H72 UNL 1 5.865 -1.285 -1.166 1.00 0.00 H HETATM 168 H73 UNL 1 8.399 -2.590 -1.200 1.00 0.00 H HETATM 169 H74 UNL 1 8.007 -1.072 -2.078 1.00 0.00 H HETATM 170 H75 UNL 1 9.252 -1.402 0.675 1.00 0.00 H HETATM 171 H76 UNL 1 9.831 -0.401 -0.692 1.00 0.00 H HETATM 172 H77 UNL 1 8.457 0.838 1.087 1.00 0.00 H HETATM 173 H78 UNL 1 9.541 2.317 -0.923 1.00 0.00 H HETATM 174 H79 UNL 1 7.357 3.487 -2.489 1.00 0.00 H HETATM 175 H80 UNL 1 9.095 3.743 -2.822 1.00 0.00 H HETATM 176 H81 UNL 1 8.270 3.677 -5.298 1.00 0.00 H HETATM 177 H82 UNL 1 7.336 2.240 -5.798 1.00 0.00 H CONECT 1 2 96 97 98 CONECT 2 3 4 99 CONECT 3 100 101 102 CONECT 4 5 103 104 CONECT 5 6 71 105 CONECT 6 7 106 CONECT 7 8 8 9 CONECT 9 10 20 107 CONECT 10 11 108 109 CONECT 11 12 12 19 CONECT 12 13 110 CONECT 13 14 111 CONECT 14 15 15 19 CONECT 15 16 112 CONECT 16 17 17 113 CONECT 17 18 114 CONECT 18 19 19 115 CONECT 20 21 116 CONECT 21 22 22 23 CONECT 23 24 32 117 CONECT 24 25 118 119 CONECT 25 26 26 31 CONECT 26 27 120 CONECT 27 28 28 121 CONECT 28 29 30 CONECT 29 122 CONECT 30 31 31 123 CONECT 31 124 CONECT 32 33 125 CONECT 33 34 34 35 CONECT 35 36 38 126 CONECT 36 37 127 128 CONECT 37 129 CONECT 38 39 130 CONECT 39 40 40 41 CONECT 41 42 52 131 CONECT 42 43 132 133 CONECT 43 44 44 51 CONECT 44 45 134 CONECT 45 46 135 CONECT 46 47 47 51 CONECT 47 48 136 CONECT 48 49 49 137 CONECT 49 50 138 CONECT 50 51 51 139 CONECT 52 53 140 CONECT 53 54 54 55 CONECT 55 56 62 141 CONECT 56 57 142 143 CONECT 57 58 58 61 CONECT 58 59 144 CONECT 59 60 60 CONECT 60 61 145 CONECT 61 146 CONECT 62 63 147 CONECT 63 64 64 65 CONECT 65 66 70 148 CONECT 66 67 149 150 CONECT 67 68 151 152 CONECT 68 69 69 70 CONECT 70 153 CONECT 71 72 72 73 CONECT 73 74 154 CONECT 74 75 82 155 CONECT 75 76 156 157 CONECT 76 77 158 159 CONECT 77 78 160 161 CONECT 78 79 79 CONECT 79 80 81 CONECT 80 162 163 CONECT 81 164 165 CONECT 82 83 83 84 CONECT 84 85 88 CONECT 85 86 166 167 CONECT 86 87 168 169 CONECT 87 88 170 171 CONECT 88 89 172 CONECT 89 90 90 91 CONECT 91 92 173 CONECT 92 93 174 175 CONECT 93 94 95 95 CONECT 94 176 177 END SMILES for HMDB0250802 ((D-Ser4,D-Trp6)-LHRH)CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)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 HMDB0250802 ((D-Ser4,D-Trp6)-LHRH)InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69) 3D Structure for HMDB0250802 ((D-Ser4,D-Trp6)-LHRH) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H82N18O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1311.473 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1310.630874772 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-(1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl)-2-{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]-3-(1H-indol-3-yl)propanamido}-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-{1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-2-{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]-3-(1H-indol-3-yl)propanamido}-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)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/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VXKHXGOKWPXYNA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 11380138 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25077179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
