9EP
Summary
| Name: | (2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | Cephalotin, bound form |
| Formula: | C16 H18 N2 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 398.454 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-5-[(acetyloxy)methyl]-2-{(1R)-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-(acetyloxymethyl)-2-[(1R)-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(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)COC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H18N2O6S2/c1-9(20)24-7-10-8-26-15(18-14(10)16(22)23)12(6-19)17-13(21)5-11-3-2-4-25-11/h2-4,6,12,15,18H,5,7-8H2,1H3,(H,17,21)(H,22,23)/t12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | MXSQWXIVWHYOCY-IUODEOHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)OCC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(=O)OCC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)OCC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)OCC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O |
