Endothelin-3, human, mouse, rabbit, rat
HIT218851865
sdf文件结构编辑类似物检索
HIT ID: HIT218851865
Cas No: 117399-93-6
分子式: C121H168N26O33S4
分子量: 2643.06
常用名: Endothelin-3, human, mouse, rabbit, rat
常用名: Endothelin-3, human, mouse, rabbit, rat
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-{[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7,13-bis(4-aminobutyl)-22-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,28-bis[(1R)-1-hydroxyethyl]-16,39,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-(propan-2-yl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-{[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7,13-bis(4-aminobutyl)-22-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,28-bis[(1R)-1-hydroxyethyl]-16,39,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-(propan-2-yl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
SMILES: [H][C@]12CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(O)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N2
SMILES: [H][C@]12CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(O)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N2
InChI key: OQGZWNZGVYLIFX-JQWUVQPESA-N
共显示1个结果
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