FZS
Summary
| Name: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Synonyms: | Ceftriaxone open, bound form |
| Formula: | C14 H17 N5 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 399.445 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-[(1~{S})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC(NC(\C(=N/OC)c1csc(N)n1)=O)C2N=C(C(O)=O)C(=C)/CS2 |
| InChI | InChI | 1.03 | InChI=1S/C14H17N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h5,7,12,20H,1,3-4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | BPQMPOALEVUCBW-FFHDXYSJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO\N=C(/C(=O)N[C@@H](CO)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2 |
| SMILES | CACTVS | 3.385 | CON=C(C(=O)N[CH](CO)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CO)[C@@H]2N=C(C(=C)CS2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CON=C(c1csc(n1)N)C(=O)NC(CO)C2N=C(C(=C)CS2)C(=O)O |
