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- ChemComp-9FG: 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 9FG
NameName: 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile

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Chemical information

Composition
Formula: C12H9FN2O / Number of atoms: 25 / Formula weight: 216.211 / Formal charge: 0
Others

5vo4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9FG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VO4
History
Create componentMay 4, 2017
Initial releaseMar 14, 2018
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 12.01C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N
CACTVS 3.385Cn1c(ccc1c2ccc(O)cc2F)C#N
OpenEye OEToolkits 2.0.6Cn1c(ccc1c2ccc(cc2F)O)C#N

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SMILES CANONICAL

CACTVS 3.385Cn1c(ccc1c2ccc(O)cc2F)C#N
OpenEye OEToolkits 2.0.6Cn1c(ccc1c2ccc(cc2F)O)C#N

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InChI

InChI 1.03InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3

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InChIKey

InChI 1.03WVKAVGHFAICIIO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
OpenEye OEToolkits 2.0.65-(2-fluoranyl-4-oxidanyl-phenyl)-1-methyl-pyrrole-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-5vo4:
Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile

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