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- ChemComp-KN1: 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: KN1
NameName: 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

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Chemical information

Composition
Formula: C17H13F3N2O2 / Number of atoms: 37 / Formula weight: 334.293 / Formal charge: 0
Others

2qzo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KN1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QZO
History
Create componentSep 24, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C\C=C
CACTVS 3.341Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
OpenEye OEToolkits 1.5.0C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
OpenEye OEToolkits 1.5.0C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

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InChI

InChI 1.03InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2

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InChIKey

InChI 1.03ZDUDMCQPFKPISO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[1-prop-2-en-1-yl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.5.04-[1-prop-2-enyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

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PDB entries

Showing all 2 items

PDB-2qzo:
Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with WAY-169916

PDB-3os9:
Estrogen Receptor

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