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- ChemComp-5J2: 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5J2
NameName: 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol

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Chemical information

Composition
Formula: C19H14FNO3 / Number of atoms: 38 / Formula weight: 323.318 / Formal charge: 0
Others

5dwj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5J2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DWJ
History
Create componentSep 28, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Oc1ccc(cc1)\C(=N/c2ccc(F)cc2)c3c(cc(cc3)O)O
CACTVS 3.385Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)cc3O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=Nc2ccc(cc2)F)c3ccc(cc3O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)cc3O
OpenEye OEToolkits 1.9.2c1cc(ccc1/C(=N\c2ccc(cc2)F)/c3ccc(cc3O)O)O

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InChI

InChI 1.03InChI=1S/C19H14FNO3/c20-13-3-5-14(6-4-13)21-19(12-1-7-15(22)8-2-12)17-10-9-16(23)11-18(17)24/h1-11,22-24H/b21-19+

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InChIKey

InChI 1.03KZWDEXMYVJJSFV-XUTLUUPISA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
OpenEye OEToolkits 1.9.24-[(E)-N-(4-fluorophenyl)-C-(4-hydroxyphenyl)carbonimidoyl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-5dwj:
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 4-Fluoro-substituted Diaryl-imine analog 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol

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