2TV
Summary
| Name: | (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | N-formyl 7-aminocephalosporanic acid, bound form |
| Formula: | C11 H12 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 300.288 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (5Z)-5-(acetyloxymethylidene)-2-(1-formamido-2-oxidanylidene-ethyl)-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(NC=O)C1N=C(\C(=C\OC(=O)C)CS1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H12N2O6S/c1-6(16)19-3-7-4-20-10(8(2-14)12-5-15)13-9(7)11(17)18/h2-3,5,8,10H,4H2,1H3,(H,12,15)(H,17,18)/b7-3+/t8-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | FUAVSDQKXSFRBB-WPGHDDCOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)O\C=C1/CS[C@@H](N=C1C(O)=O)[C@H](NC=O)C=O |
| SMILES | CACTVS | 3.370 | CC(=O)OC=C1CS[CH](N=C1C(O)=O)[CH](NC=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)O/C=C/1\CSC(N=C1C(=O)O)C(C=O)NC=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)OC=C1CSC(N=C1C(=O)O)C(C=O)NC=O |
