JBA
概要
| 表記: | (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide |
| 組成式: | C19 H22 N2 O6 S |
| 電荷: | 0 |
| 化学式量: | 406.453 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-3-[(5~{S})-3-[4-(2-cyclopropylethynyl)phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-propanamide |
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=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | ZXMGACHEILAVEA-QFBILLFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C |
