B22
Summary
| Name: | [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-KAPPAO]COPPER |
| Formula: | C21 H22 Cu N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 554.032 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [2,2'-({2-oxo-2-[(3-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}phenyl)amino]ethyl}imino)diacetato(2-)-kappaO]copper |
| OpenEye OEToolkits | 1.5.0 | 3-[2-(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)ethanoylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1O[Cu]OC(=O)CN(C1)CC(=O)Nc3cc(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)ccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN3CC(=O)O[Cu]OC(=O)C3)c2)cc1 |
| SMILES | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN3CC(=O)O[Cu]OC(=O)C3)c2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NC(=O)CN2CC(=O)O[Cu]OC(=O)C2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NC(=O)CN2CC(=O)O[Cu]OC(=O)C2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H24N4O8S.Cu/c22-34(32,33)17-6-4-14(5-7-17)8-9-23-21(31)15-2-1-3-16(10-15)24-18(26)11-25(12-19(27)28)13-20(29)30;/h1-7,10H,8-9,11-13H2,(H,23,31)(H,24,26)(H,27,28)(H,29,30)(H2,22,32,33);/q;+2/p-2 |
| InChIKey | InChI | 1.03 | BFNCODDGGUDYNJ-UHFFFAOYSA-L |
