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- ChemComp-8H8: 2-fluoro-4-hydroxybenzonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 8H8
NameName: 2-fluoro-4-hydroxybenzonitrile

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Chemical information

Composition
Formula: C7H4FNO / Number of atoms: 14 / Formula weight: 137.111 / Formal charge: 0
Others

4wh7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8H8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WH7
History
Create componentSep 22, 2014
Initial releaseDec 10, 2014
External linksUniChem / ChemSpider / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Fc1c(C#N)ccc(O)c1
CACTVS 3.385Oc1ccc(C#N)c(F)c1
OpenEye OEToolkits 1.9.2c1cc(c(cc1O)F)C#N

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(C#N)c(F)c1
OpenEye OEToolkits 1.9.2c1cc(c(cc1O)F)C#N

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InChI

InChI 1.03InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H

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InChIKey

InChI 1.03REIVHYDACHXPNH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-4-hydroxybenzonitrile
OpenEye OEToolkits 1.9.22-fluoranyl-4-oxidanyl-benzenecarbonitrile

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PDB entries

Showing all 5 items

PDB-4wh7:
Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand

PDB-5qfo:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000644b

PDB-5ru3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161696

PDB-5z9l:
Bacterial GyrB ATPase domain in complex with a chemical fragment

PDB-7nor:
Crystal structure of Mycobacterium tuberculosis ArgF in complex with 2-fluoro-4-hydroxybenzonitrile.

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