Chemical Components in the PDB

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GWI : Summary

Code

GWI

One-letter code

X

Molecule name

N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide
OpenEye OEToolkits 1.5.0 N-[4-[2-[4-chloro-2-(3-chloro-5-cyano-phenyl)carbonyl-phenoxy]ethanoylamino]-3-methyl-phenyl]sulfonylpropanamide

Formula

C26 H21 Cl2 N3 O6 S

Formal charge

0

Molecular weight

574.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)NC(=O)CC
SMILES CACTVS 3.341 CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1
SMILES OpenEye OEToolkits 1.5.0 CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl
Canonical SMILES CACTVS 3.341 CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl

IUPAC InChI

InChI=1S/C26H21Cl2N3O6S/c1-3-24(32)31-38(35,36)20-5-6-22(15(2)8-20)30-25(33)14-37-23-7-4-18(27)12-21(23)26(34)17-9-16(13-29)10-19(28)11-17/h4-12H,3,14H2,1-2H3,(H,30,33)(H,31,32)

IUPAC InChI key

GAQZNFUDILDDDI-UHFFFAOYSA-N
GWI

wwPDB Information

Atom count

59 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned