B17
Summary
| Name: | {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO~13~}COPPER |
| Formula: | C17 H23 Cu N3 O9 S |
| Formal charge: | 0 |
| Formula weight: | 508.99 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {11-[(carboxy-kappaO)methyl]-1-oxo-1-(4-sulfamoylphenyl)-5,8-dioxa-2,11-diazatridecan-13-oato(2-)-kappaO~13~}copper |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[2-[2-[4,8-bis(oxidanylidene)-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl]ethoxy]ethoxy]ethyl]-4-sulfamoyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1O[Cu]OC(=O)CN(C1)CCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N |
| InChI | InChI | 1.06 | InChI=1S/C17H25N3O9S.Cu/c18-30(26,27)14-3-1-13(2-4-14)17(25)19-5-7-28-9-10-29-8-6-20(11-15(21)22)12-16(23)24;/h1-4H,5-12H2,(H,19,25)(H,21,22)(H,23,24)(H2,18,26,27);/q;+2/p-2 |
| InChIKey | InChI | 1.06 | NANOCILFNMRPCU-UHFFFAOYSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N |
