JOU
Summary
| Name: | (2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | hydrolysed cefmetazole |
| Formula: | C15 H19 N7 O6 S3 |
| Formal charge: | 0 |
| Formula weight: | 489.55 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},5~{R})-2-[(1~{S})-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H19N7O6S3/c1-22-14(19-20-21-22)31-6-8-5-30-12(17-10(8)11(24)25)15(28-2,13(26)27)18-9(23)7-29-4-3-16/h8,12H,4-7H2,1-2H3,(H,18,23)(H,24,25)(H,26,27)/t8-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.06 | VZQGYYZNCGIOGL-AOAMOSOWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@](NC(=O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[C](NC(=O)CSCC#N)([CH]1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(nnn1)SC[C@H]2CS[C@@H](N=C2C(=O)O)[C@@](C(=O)O)(NC(=O)CSCC#N)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(nnn1)SCC2CSC(N=C2C(=O)O)C(C(=O)O)(NC(=O)CSCC#N)OC |
