Chemical Components in the PDB

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IQK : Summary

Code

IQK

One-letter code

X

Molecule name

N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)
OpenEye OEToolkits 1.7.6 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide

Formula

C24 H22 N2 O6 S2

Formal charge

0

Molecular weight

498.571 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc3c1ccccc1c(NS(=O)(=O)c2ccc(OC)cc2)cc3)c4ccc(OC)cc4
SMILES CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3

IUPAC InChI key

XLLVCULLOGKYOO-UHFFFAOYSA-N
IQK

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-15

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned