B30

{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER

Created: 2006-03-27
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count41
Aromatic Bond Count6
2D diagram of B30

Chemical Component Summary

Name{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER
Systematic Name (OpenEye OEToolkits)N-[2-(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)ethyl]-4-sulfamoyl-benzamide
FormulaC13 H15 Cu N3 O7 S
Molecular Weight420.885
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1O[Cu]OC(=O)CN(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
SMILESCACTVS3.341N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N
Canonical SMILESCACTVS3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C13H17N3O7S.Cu/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20;/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23);/q;+2/p-2
InChIKeyInChI1.03 IZSCVVCMRVDVFM-UHFFFAOYSA-L

Related Resource References

Resource NameReference
PubChem 15978001, 11840924