2V0
Summary
| Name: | (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | 7-aminodeacetoxycephalosporanic acid, hydrolyzed form |
| Formula: | C8 H12 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 232.257 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[(1R)-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)C1SCC(=C(C(=O)O)N1)C |
| InChI | InChI | 1.03 | InChI=1S/C8H12N2O4S/c1-3-2-15-6(4(9)7(11)12)10-5(3)8(13)14/h4,6,10H,2,9H2,1H3,(H,11,12)(H,13,14)/t4-,6+/m0/s1 |
| InChIKey | InChI | 1.03 | WFPVQOKEJDXMTD-UJURSFKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(N[C@H](SC1)[C@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(N[CH](SC1)[CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(N[C@H](SC1)[C@@H](C(=O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(NC(SC1)C(C(=O)O)N)C(=O)O |
