LAS
概要
| 表記: | N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cysteine |
| 別名: | LACTACYSTIN |
| 組成式: | C15 H24 N2 O7 S |
| 電荷: | 0 |
| 化学式量: | 376.425 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cysteine |
| OpenEye OEToolkits | 1.5.0 | 2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methyl-propyl]-4-methyl-5-oxo-pyrrolidin-2-yl]carbonylsulfanyl-propanoic acid |
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 | 10.04 | O=C1NC(C(=O)SCC(C(=O)O)NC(=O)C)(C(O)C1C)C(O)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SCC(NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH]1O)C(=O)SCC(NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9?,10+,11+,15-/m1/s1 |
| InChIKey | InChI | 1.03 | DAQAKHDKYAWHCG-MJZHQVMOSA-N |
