XD2
Summary
| Name: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | Cefamandole, bound form |
| Formula: | C18 H20 N6 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 464.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-2-[(1R)-2-oxidanylidene-1-[[(2R)-2-oxidanyl-2-phenyl-ethanoyl]amino]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(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C |
| InChI | InChI | 1.03 | InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | CTWPBVTUYYLUGC-XNRPHZJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1nnnc1SCC2=C(N[C@H](SC2)[C@H](NC(=O)[C@H](O)c3ccccc3)C=O)C(O)=O |
| SMILES | CACTVS | 3.370 | Cn1nnnc1SCC2=C(N[CH](SC2)[CH](NC(=O)[CH](O)c3ccccc3)C=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1c(nnn1)SCC2=C(N[C@H](SC2)[C@@H](C=O)NC(=O)[C@@H](c3ccccc3)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1c(nnn1)SCC2=C(NC(SC2)C(C=O)NC(=O)C(c3ccccc3)O)C(=O)O |
