V3H
概要
| 表記: | (2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid |
| 別名: | Hydrolyzed Oxacillin |
| 組成式: | C23 H30 N3 O6 S |
| 電荷: | 1 |
| 化学式量: | 476.566 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-2-[(1~{R})-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic 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 |
| InChI | InChI | 1.03 | InChI=1S/C23H29N3O6S/c1-5-6-12-31-22(30)17(20-25-18(21(28)29)23(3,4)33-20)24-19(27)15-13(2)32-26-16(15)14-10-8-7-9-11-14/h7-11,17-18,20,25H,5-6,12H2,1-4H3,(H,24,27)(H,28,29)/p+1/t17-,18-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | KTVAJMKGNMTGBA-CMKODMSKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCOC(=O)[C@@H](NC(=O)c1c(C)onc1c2ccccc2)[C@@H]3[NH2+][C@@H](C(O)=O)C(C)(C)S3 |
| SMILES | CACTVS | 3.385 | CCCCOC(=O)[CH](NC(=O)c1c(C)onc1c2ccccc2)[CH]3[NH2+][CH](C(O)=O)C(C)(C)S3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCOC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCOC(=O)C(C1[NH2+]C(C(S1)(C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C |
