ISDA: 2FOQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B15

IUPAC Name: [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}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: C20 H21 Cu N3 O7 S

Molecular weight: 511.008

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 12

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
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