1S7
Summary
| Name: | (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | Cefoxitin, bound form |
| Formula: | C15 H16 N2 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 368.428 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[(1S)-1-methoxy-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(OC)(NC(=O)Cc1sccc1)C2N=C(C(=O)O)\C(=C)CS2 |
| InChI | InChI | 1.03 | InChI=1S/C15H16N2O5S2/c1-9-7-24-14(16-12(9)13(20)21)15(8-18,22-2)17-11(19)6-10-4-3-5-23-10/h3-5,8,14H,1,6-7H2,2H3,(H,17,19)(H,20,21)/t14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | BMQDZZSQSZJJQV-CABCVRRESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O |
| SMILES | CACTVS | 3.370 | CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2 |
