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

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Basic information

EntryDatabase: PDB chemical components / ID: JRX
NameName: 2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline

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Chemical information

Composition
Formula: C21H24N4O2S / Number of atoms: 52 / Formula weight: 396.506 / Formal charge: 0
Others

5siq

Type: non-polymer / PDB classification: HETAIN / Three letter code: JRX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIQ
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CCc1nc2ccccc2nc1N3CCN(CC3)[S](=O)(=O)c4ccc(C)cc4
OpenEye OEToolkits 2.0.7CCc1c(nc2ccccc2n1)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WIAXRTVUAKBHMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline
OpenEye OEToolkits 2.0.72-ethyl-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoxaline

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PDB entries

Showing all 1 items

PDB-5siq:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [S](N3CCN(c2nc1ccccc1nc2CC)CC3)(c4ccc(cc4)C)(=O)=O, micromolar IC50=0.226614

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