HIT ID: HIT212718231
Cas No: 21012-75-9
分子式: C28H38N8O11
分子量: 662.657
常用名: Secretin (1-6)
氢键受体数 (HBA): 13
氢键供体数 (HBD): 11
LogP: -9.030696
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-[({[(1S,2R)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]propanoic acid
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-[({[(1S,2R)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]propanoic acid
SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
InChI key: JMCBPMSOTGZJJD-ZFGVQZGJSA-N
