CE3
Summary
| Name: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid |
| Synonyms: | CEFOTAXIME |
| Formula: | C16 H17 N5 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 455.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R,7R)-3-[(acetyloxy)methyl]-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-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=2N3C(=O)C(NC(=O)C(=N\OC)/c1nc(sc1)N)C3SCC=2COC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | GPRBEKHLDVQUJE-QSWIMTSFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(N)n3 |
| SMILES | CACTVS | 3.370 | CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(N)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c3csc(n3)N)SC1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)c3csc(n3)N)SC1)C(=O)O |
