BAT
概要
| 表記: | 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE |
| 別名: | BATIMASTAT BB94 |
| 組成式: | C23 H31 N3 O4 S2 |
| 電荷: | 0 |
| 化学式量: | 477.64 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 | (2R,3S)-N~1~-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-N-hydroxy-N'-[(2S)-1-methylamino-1-oxo-3-phenyl-propan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide |
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=C(NC)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)[CH](CSc2sccc2)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2ccccc2)C(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | XFILPEOLDIKJHX-QYZOEREBSA-N |
