1QL
Summary
| Name: | (2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | Cefoxitin, bound form |
| Formula: | C16 H19 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 429.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-5-(aminocarbonyloxymethyl)-2-[(1S)-1-methoxy-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(OC)(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)COC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C16H19N3O7S2/c1-25-16(8-20,19-11(21)5-10-3-2-4-27-10)14-18-12(13(22)23)9(7-28-14)6-26-15(17)24/h2-4,8,14,18H,5-7H2,1H3,(H2,17,24)(H,19,21)(H,22,23)/t14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | IYZWSAWEHPQLHS-ZBFHGGJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@@H]2NC(=C(COC(N)=O)CS2)C(O)=O |
| SMILES | CACTVS | 3.370 | CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2NC(=C(COC(N)=O)CS2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO[C@@](C=O)([C@@H]1NC(=C(CS1)COC(=O)N)C(=O)O)NC(=O)Cc2cccs2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC(C=O)(C1NC(=C(CS1)COC(=O)N)C(=O)O)NC(=O)Cc2cccs2 |
