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- ChemComp-43P: 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: 43P
NameName: 4-(1H-imidazol-4-yl)-3-(5-ethyl-2,4-dihydroxy-phenyl)-1H-pyrazole

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Chemical information

Composition
Formula: C14H14N4O2 / Number of atoms: 34 / Formula weight: 270.287 / Formal charge: 0
Others

1yc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43P / Model coordinates PDB-ID: 1YC4
History
Create componentFeb 1, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n1cncc1c2c(nnc2)c3cc(c(O)cc3O)CC
CACTVS 3.341CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3
OpenEye OEToolkits 1.5.0CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3

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SMILES CANONICAL

CACTVS 3.341CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3
OpenEye OEToolkits 1.5.0CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3

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InChI

InChI 1.03InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)

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InChIKey

InChI 1.03ATORUNMAUREKMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.5.04-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-1yc4:
Crystal structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles

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