PRD_000566
概要
名称: | (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide |
別名: | JE-2147 AG1776; KNI-764 |
組成式: | C32 H37 N3 O5 S |
電荷: | 0 |
化学式量: | 575.718 |
分子種別: | peptide-like |
ポリマー配列: | PF0, 005, 00B, KNN |
非ポリマー要素: | |
BIRDクラス: | Enzyme inhibitor |
PDB中の表現: | single molecule |
Families: | FAM_001012 |
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide |
OpenEye OEToolkits | 1.7.0 | (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NCc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C |
SMILES | CACTVS | 3.370 | Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(=O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C |
InChI | InChI | 1.03 | InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1 |
InChIKey | InChI | 1.03 | CUFQBQOBLVLKRF-RZDMPUFOSA-N |