Cortistatin-14
HIT217905151
sdf文件结构编辑类似物检索
HIT ID: HIT217905151
Cas No: 186901-48-4
分子式: C81H114N20O18S2
分子量: 1720.05
常用名: Cortistatin-14
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-N-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-4-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-31-(carbamoylmethyl)-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl]pyrrolidine-2-carboxamide
IUPAC: (2S)-N-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-4-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-31-(carbamoylmethyl)-16-[(1R)-1-hydroxyethyl]-7,10-bis(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl]pyrrolidine-2-carboxamide
SMILES: [H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H]1CCCN1)[C@@H](C)O
SMILES: [H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H]1CCCN1)[C@@H](C)O
InChI key: WAJOXVQGVNYWIO-WYYADCIBSA-N
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