A1L9M
Summary
| Name: | Acylated Cefovecin |
| Synonyms: | (2~{R},5~{R})-2-[(1~{S})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-(4-oxidanylbutyl)-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
| Formula: | C17 H23 N5 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 457.524 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},5~{R})-2-[(1~{S})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-(4-oxidanylbutyl)-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H23N5O6S2/c1-28-22-13(11-8-30-17(18)20-11)14(25)19-10(6-24)15-21-12(16(26)27)9(7-29-15)4-2-3-5-23/h6,8-10,15,23H,2-5,7H2,1H3,(H2,18,20)(H,19,25)(H,26,27)/b22-13-/t9-,10-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | YHATZFJNVVQWAS-QTAJFMBVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO\N=C(/C(=O)N[C@@H](C=O)[C@H]1SC[C@H](CCCCO)C(=N1)C(O)=O)c2csc(N)n2 |
| SMILES | CACTVS | 3.385 | CON=C(C(=O)N[CH](C=O)[CH]1SC[CH](CCCCO)C(=N1)C(O)=O)c2csc(N)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H](C=O)[C@@H]2N=C([C@H](CS2)CCCCO)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CON=C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(CS2)CCCCO)C(=O)O |
