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- ChemComp-P4A: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: P4A
NameName: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
Synonyms: 3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole

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Chemical information

Composition
Formula: C17H16N2O3 / Number of atoms: 38 / Formula weight: 296.321 / Formal charge: 0
Others

2zdx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P4A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZDX
History
Create componentDec 5, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Oc3ccc(c2nnc(c2c1ccc(OC)cc1)C)c(O)c3
CACTVS 3.341COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
OpenEye OEToolkits 1.5.0Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
OpenEye OEToolkits 1.5.0Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

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InChIKey

InChI 1.03GSBFARPNIZUMHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.5.04-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

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PDB entries

Showing all 2 items

PDB-2zdx:
Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4

PDB-6eln:
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

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