PRD_001017
概要
名称: | (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide |
組成式: | C31 H36 N2 O5 |
電荷: | 0 |
化学式量: | 516.628 |
分子種別: | PEPTIDE-LIKE |
ポリマー配列: | 06Y, VAL, 070 |
非ポリマー要素: | |
BIRDクラス: | Inhibitor |
PDB中の表現: | single molecule |
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | 4,5-anhydro-1,2,6-trideoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-galactitol |
OpenEye OEToolkits | 1.7.2 | (2S)-3-methyl-N-[(1R,2S)-1-oxidanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-2-yl]-2-(2-phenoxyethanoylamino)butanamide |
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(NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3)C(C)C)COc4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C31H36N2O5/c1-21(2)28(33-27(34)20-37-24-16-10-5-11-17-24)31(36)32-25(18-22-12-6-3-7-13-22)29(35)30-26(38-30)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35H,18-20H2,1-2H3,(H,32,36)(H,33,34)/t25-,26+,28-,29+,30-/m0/s1 |
InChIKey | InChI | 1.03 | ZYLARFCKPNSSDA-OUFDATPMSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H]3O[C@@H]3Cc4ccccc4 |
SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3O[CH]3Cc4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]2[C@H](O2)Cc3ccccc3)O)NC(=O)COc4ccccc4 |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)C(C(=O)NC(Cc1ccccc1)C(C2C(O2)Cc3ccccc3)O)NC(=O)COc4ccccc4 |