Chemical Components in the PDB

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JRX : Summary

Code

JRX

One-letter code

X

Molecule name

2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline
OpenEye OEToolkits 2.0.7 2-ethyl-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoxaline

Formula

C21 H24 N4 O2 S

Formal charge

0

Molecular weight

396.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(C)cc1)N1CCN(CC1)c1nc2ccccc2nc1CC
SMILES CACTVS 3.385 CCc1nc2ccccc2nc1N3CCN(CC3)[S](=O)(=O)c4ccc(C)cc4
SMILES OpenEye OEToolkits 2.0.7 CCc1c(nc2ccccc2n1)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C
Canonical SMILES CACTVS 3.385 CCc1nc2ccccc2nc1N3CCN(CC3)[S](=O)(=O)c4ccc(C)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(nc2ccccc2n1)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C

IUPAC InChI

InChI=1S/C21H24N4O2S/c1-3-18-21(23-20-7-5-4-6-19(20)22-18)24-12-14-25(15-13-24)28(26,27)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3

IUPAC InChI key

WIAXRTVUAKBHMG-UHFFFAOYSA-N
JRX

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned