AI8
Summary
| Name: | Ceftaroline, bound form |
| Formula: | C22 H23 N8 O5 S4 |
| Formal charge: | 1 |
| Formula weight: | 607.729 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-oxoethyl]-5-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylate |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[(1R)-1-[[2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=N\OCC)/c4nc(sn4)N |
| InChI | InChI | 1.03 | InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | QFDBBFVVRSTDES-CWTRNNRKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4 |
| SMILES | CACTVS | 3.370 | CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCON=C(c1nc(sn1)N)C(=O)NC(C=O)C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O |
