Chemical Components in the PDB

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6QW : Summary

Code

6QW

One-letter code

X

Molecule name

~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide

Formula

C26 H31 N O4 S2

Formal charge

0

Molecular weight

485.659 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CN(Cc1ccc(c(C)c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.5 Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)CN(CC(C)C)S(=O)(=O)Cc3ccccc3
Canonical SMILES CACTVS 3.385 CC(C)CN(Cc1ccc(c(C)c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)CN(CC(C)C)S(=O)(=O)Cc3ccccc3

IUPAC InChI

InChI=1S/C26H31NO4S2/c1-20(2)17-27(33(30,31)19-22-8-6-5-7-9-22)18-23-10-15-26(21(3)16-23)24-11-13-25(14-12-24)32(4,28)29/h5-16,20H,17-19H2,1-4H3

IUPAC InChI key

CMVNZKHEXHXTEM-UHFFFAOYSA-N
6QW

wwPDB Information

Atom count

64 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-26

Last modified at

2017-05-26

Status

Released

Obsoleted

Not Assigned