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- ChemComp-7G2: 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 7G2
NameName: 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol

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Chemical information

Composition
Formula: C13H10FNO3 / Number of atoms: 28 / Formula weight: 247.222 / Formal charge: 0
Others

5tn7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7G2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TN7
History
Create componentOct 19, 2016
Initial releaseJan 18, 2017
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 12.01Oc1c(cc(cc1)c2ccc(c(c2)\C=N\O)O)F
CACTVS 3.385ON=Cc1cc(ccc1O)c2ccc(O)c(F)c2
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2ccc(c(c2)F)O)C=NO)O

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SMILES CANONICAL

CACTVS 3.385O/N=C/c1cc(ccc1O)c2ccc(O)c(F)c2
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2ccc(c(c2)F)O)/C=N/O)O

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InChI

InChI 1.03InChI=1S/C13H10FNO3/c14-11-6-9(2-4-13(11)17)8-1-3-12(16)10(5-8)7-15-18/h1-7,16-18H/b15-7+

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InChIKey

InChI 1.03ZDSSMGFPICRDHW-VIZOYTHASA-N

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SYSTEMATIC NAME

ACDLabs 12.013-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
OpenEye OEToolkits 2.0.64-(3-fluoranyl-4-oxidanyl-phenyl)-2-[(~{E})-hydroxyiminomethyl]phenol

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PDB entries

Showing all 1 items

PDB-5tn7:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-3'-fluoro-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate

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