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- ChemComp-1GR: 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene... -

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Basic information

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

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Chemical information

Composition
Formula: C18H17F3N2O2 / Number of atoms: 42 / Formula weight: 350.335 / Formal charge: 0
Others

4iv2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1GR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IV2
History
Create componentJan 26, 2013
Initial releaseMar 27, 2013
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 12.01FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CC(C)C
CACTVS 3.370CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)Cn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)Cn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

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InChI

InChI 1.03InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17-13(4-3-5-14(17)18(19,20)21)16(22-23)12-7-6-11(24)8-15(12)25/h3-8,10,24-25H,9H2,1-2H3

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InChIKey

InChI 1.03PDWOJCOXEXKXOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4iv2:
Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 5a

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