AZR
Summary
| Name: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid |
| Synonyms: | AZTREONAM, open form |
| Formula: | C13 H19 N5 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 437.449 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(2S,3S)-1-oxidanylidene-3-(sulfoamino)butan-2-yl]amino]ethylidene]amino]oxy-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)NC(C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c1nc(sc1)N |
| InChI | InChI | 1.03 | InChI=1S/C13H19N5O8S2/c1-6(18-28(23,24)25)7(4-19)15-10(20)9(8-5-27-12(14)16-8)17-26-13(2,3)11(21)22/h4-7,18H,1-3H3,(H2,14,16)(H,15,20)(H,21,22)(H,23,24,25)/b17-9-/t6-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | OEVQTUTXOVDNJO-GEEOIBTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC(C)(C)C(O)=O)c1csc(N)n1)C=O |
| SMILES | CACTVS | 3.370 | C[CH](N[S](O)(=O)=O)[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c1csc(N)n1)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C=O)NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)NS(=O)(=O)O |
