ISDA: 2FOS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B17

IUPAC Name: {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO~13~}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: C17 H23 Cu N3 O9 S

Molecular weight: 508.990

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 2

Rotatable Bonds: 16

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
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