ISDA: 2FOU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B22

IUPAC Name: [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-KAPPAO]COPPER

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccccc1)c1ccccc1

InChI: InChI=1S/C15H15NO/c17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,16,17)

InChI Key: DAVRGGJTJDTVQT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H22 Cu N4 O8 S

Molecular weight: 554.032

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 13

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
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