JI6
Summary
| Name: | (6~{S})-3-$l^{3}-oxidanyl-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{4}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one |
| Formula: | C11 H13 Cu N O5 |
| Formal charge: | null |
| Formula weight: | 302.771 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | aqua[(2S,3R)-3-hydroxy-2-({[2-(oxido-kappaO)phenyl]methylidene}amino-kappaN)butanoato-kappaO]copper |
| OpenEye OEToolkits | 3.1.0.0 | (6~{S})-3-$l^{3}-oxidanyl-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{4}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(O)C1C(=O)O[Cu]2([OH2])Oc3ccccc3C=N12 |
| InChI | InChI | 1.06 | InChI=1S/C11H13NO4.Cu.H2O/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14;;/h2-7,10,13-14H,1H3,(H,15,16);;1H2/q;+2;/p-2/b12-6+;;/t7-,10+;;/m1../s1 |
| InChIKey | InChI | 1.06 | SJRQWOLLVCIDFM-VYOMDZPOSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | O.C[C@@H](O)[C@@H]1N=Cc2ccccc2O[Cu]OC1=O |
| SMILES | CACTVS | 3.385 | O.C[CH](O)[CH]1N=Cc2ccccc2O[Cu]OC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]([C@H]1C(=O)O[Cu]2([N]1=Cc3ccccc3O2)[OH2])O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C1C(=O)O[Cu]2([N]1=Cc3ccccc3O2)[OH2])O |
