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- ChemComp-4WH: 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4WH
NameName: 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole

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Chemical information

Composition
Formula: C22H27N3O4S / Number of atoms: 57 / Formula weight: 429.532 / Formal charge: 0
Others

5byx
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4WH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BYX
History
Create componentJun 11, 2015
Initial releaseOct 4, 2017
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 12.01CC(C)(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc3OC)(=O)=O
CACTVS 3.385COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C

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InChI

InChI 1.03InChI=1S/C22H27N3O4S/c1-14-12-18(20(29-7)13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3

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InChIKey

InChI 1.03HXRSXIPYPZGCEK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
OpenEye OEToolkits 1.9.24-(4-tert-butylphenyl)sulfonyl-1-(2,4-dimethoxy-5-methyl-phenyl)-5-methyl-1,2,3-triazole

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PDB entries

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PDB-5x0r:
Crystal Structure of PXR LBD Complexed with SJB7

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