HIT ID: HIT212709509
Cas No:
分子式: C50H80N12O13
分子量: 1057.261
常用名: Cytochrome P450 CYP1B1 (190-198) [Homo sapiens]
常用名: Cytochrome P450 CYP1B1 (190-198) [Homo sapiens]
氢键受体数 (HBA): 17
氢键供体数 (HBD): 13
LogP: -5.361871
IUPAC: 3-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-(2-{[5-carbamimidamido-1-(2-{[1-({1-[(1-carboxy-2-methylpropyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl)-4-oxobutanoic acid
IUPAC: 3-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-(2-{[5-carbamimidamido-1-(2-{[1-({1-[(1-carboxy-2-methylpropyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl)-4-oxobutanoic acid
SMILES: CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(O)=O
SMILES: CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(O)=O
InChI key: AFURROFZOZKVAF-UHFFFAOYSA-N
