DXF
Summary
| Name: | (2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | Cefuroxime, bound form |
| Formula: | C16 H18 N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 426.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-5-(aminocarbonyloxymethyl)-2-[(1R)-1-[[(2Z)-2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-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)C(=N\OC)/c1occc1)C2SCC(=C(N2)C(=O)O)COC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C16H18N4O8S/c1-26-20-12(10-3-2-4-27-10)13(22)18-9(5-21)14-19-11(15(23)24)8(7-29-14)6-28-16(17)25/h2-5,9,14,19H,6-7H2,1H3,(H2,17,25)(H,18,22)(H,23,24)/b20-12-/t9-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | RUUDYXYLGTZCPN-VRVPSKPHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(COC(N)=O)CS1)C(O)=O)c2occc2 |
| SMILES | CACTVS | 3.370 | CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(COC(N)=O)CS1)C(O)=O)c2occc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO/N=C(/c1ccco1)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)COC(=O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CON=C(c1ccco1)C(=O)NC(C=O)C2NC(=C(CS2)COC(=O)N)C(=O)O |
