4KO
Summary
| Name: | (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-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: | Cefmetazole |
| Formula: | C15 H17 N7 O5 S3 |
| Formal charge: | 0 |
| Formula weight: | 471.534 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-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,7S)-7-[2-(cyanomethylsulfanyl)ethanoylamino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-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 | N#CCSCC(=O)NC3(OC)C(=O)N2C(=C(CSc1nnnn1C)CSC23)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | SNBUBQHDYVFSQF-HIFRSBDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C |
| SMILES | CACTVS | 3.370 | CO[C]1(NC(=O)CSCC#N)[CH]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O |
