SMX
Summary
| Name: | (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Synonyms: | CEFAMANDOLE, free form |
| Formula: | C18 H18 N6 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 462.503 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (6R,7R)-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-7-[(2-oxidanyl-2-phenyl-ethanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=2N4C(=O)C(NC(=O)C(O)c1ccccc1)C4SCC=2CSc3nnnn3C |
| InChI | InChI | 1.03 | InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | OLVCFLKTBJRLHI-AXAPSJFSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O |
| SMILES | CACTVS | 3.370 | Cn1nnnc1SCC2=C(N3[CH](SC2)[CH](NC(=O)[CH](O)c4ccccc4)C3=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(c4ccccc4)O)SC2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)C(c4ccccc4)O)SC2)C(=O)O |
