CXU
概要
| 表記: | CLOXACILLIN (OPEN FORM) |
| 別名: | (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| 組成式: | C19 H20 Cl N3 O5 S |
| 電荷: | 0 |
| 化学式量: | 437.897 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,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.2 | (2R,4S)-2-[(1R)-1-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-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 |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C |
| InChI | InChI | 1.03 | InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | DMRXQBXKFQMOBD-ISTRZQFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3 |
| SMILES | CACTVS | 3.370 | Cc1onc(c2ccccc2Cl)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O |
