ISDA: 2FOV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B30

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

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 Cu N3 O7 S

Molecular weight: 420.885

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	{2,2'-[(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethyl)imino]diacetato(2-)-kappaO}copper
OpenEye OEToolkits	1.5.0	N-[2-(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)ethyl]-4-sulfamoyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1O[Cu]OC(=O)CN(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
SMILES_CANONICAL	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2
SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N
InChI	InChI	1.03	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
InChIKey	InChI	1.03	IZSCVVCMRVDVFM-UHFFFAOYSA-L