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- ChemComp-1GJ: 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GJ
NameName: 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

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Chemical information

Composition
Formula: C21H15F3N2O2 / Number of atoms: 43 / Formula weight: 384.351 / Formal charge: 0
Others

4ivw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1GJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IVW
History
Create componentJan 25, 2013
Initial releaseMar 27, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)Cc4ccccc4
CACTVS 3.370Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O

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InChI

InChI 1.03InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(17)25-26(12-13-5-2-1-3-6-13)20(16)15-10-9-14(27)11-18(15)28/h1-11,27-28H,12H2

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InChIKey

InChI 1.03HVRNTWAUEFENJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.7.64-[2-(phenylmethyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-4ivw:
Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 6b

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