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- ChemComp-6Q7: 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Q7
NameName: 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid

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Chemical information

Composition
Formula: C27H26N2O4S / Number of atoms: 60 / Formula weight: 474.571 / Formal charge: 0
Others

5k13

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Q7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K13
History
Create componentMay 20, 2016
Initial releaseJun 22, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)S(C)(=O)=O)n3)ccc(c4)C(O)=O
CACTVS 3.385CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.4CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.4CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31)

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InChIKey

InChI 1.03HPXXLUZXJROKDE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid
OpenEye OEToolkits 2.0.44-[5-(3-~{tert}-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5k13:
Crystal structure of the RAR alpha ligand-binding domain in complex with an antagonist

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