Chemical Components in the PDB

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WGX : Summary

Code

WGX

One-letter code

X

Molecule name

~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

Formula

C25 H30 N4 O4 S

Formal charge

0

Molecular weight

482.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
SMILES OpenEye OEToolkits 2.0.6 CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5
Canonical SMILES CACTVS 3.385 CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5

IUPAC InChI

InChI=1S/C25H30N4O4S/c1-27-22-15-20(26-34(32,33)19-11-10-17-8-4-5-9-18(17)14-19)21(29-12-6-3-7-13-29)16-23(22)28(2)25(31)24(27)30/h10-11,14-16,26H,3-9,12-13H2,1-2H3

IUPAC InChI key

CUHWZFQJNZKBNU-UHFFFAOYSA-N
WGX

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-18

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned