HS 014 acetate(207678-81-7 free base)
HIT212661766
sdf文件结构编辑类似物检索
HIT ID: HIT212661766
Cas No: TP2015L
分子式: C73H98N20O19S2
分子量: 1623.83
常用名: HS 014 acetate(207678-81-7 free base)
常用名: HS 014 acetate(207678-81-7 free base)
氢键受体数 (HBA): 22
氢键供体数 (HBD): 19
LogP: -9.699433
IUPAC: (3S)-3-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-25-acetamido-19-[(1H-imidazol-4-yl)methyl]-10-[(1H-indol-3-yl)methyl]-16-[(naphthalen-2-yl)methyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-3-carbamoylpropanoic acid; acetic acid
IUPAC: (3S)-3-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-25-acetamido-19-[(1H-imidazol-4-yl)methyl]-10-[(1H-indol-3-yl)methyl]-16-[(naphthalen-2-yl)methyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-3-carbamoylpropanoic acid; acetic acid
SMILES: CC(O)=O.CC(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(N)=O
SMILES: CC(O)=O.CC(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(N)=O
InChI key: HIXQBZLWLJQGEA-FNAFJDLNSA-N
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