B15
Summary
| Name: | [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER |
| Formula: | C20 H21 Cu N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 511.008 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {2,2'-[(4-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}benzyl)imino]diacetato(2-)-kappaO}copper |
| OpenEye OEToolkits | 1.5.0 | 4-[(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1O[Cu]OC(=O)CN(C1)Cc3ccc(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2)cc1 |
| SMILES | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu]OC(=O)C3)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu]OC(=O)C3)S(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H23N3O7S.Cu/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27;/h1-8H,9-13H2,(H,22,28)(H,24,25)(H,26,27)(H2,21,29,30);/q;+2/p-2 |
| InChIKey | InChI | 1.03 | BUBSRKBUGUALLJ-UHFFFAOYSA-L |
