1S6
Summary
| Name: | (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid |
| Synonyms: | Oxacillin, bound form |
| Formula: | C19 H21 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 403.452 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,4S)-5,5-dimethyl-2-[(1R)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C |
| InChI | InChI | 1.03 | InChI=1S/C19H21N3O5S/c1-10-13(14(22-27-10)11-7-5-4-6-8-11)16(24)20-12(9-23)17-21-15(18(25)26)19(2,3)28-17/h4-9,12,15,17,21H,1-3H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | QXXMSXCGXIRLPM-ISTRZQFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1onc(c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3 |
| SMILES | CACTVS | 3.370 | Cc1onc(c2ccccc2)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(no1)c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(no1)c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O |
