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- ChemComp-0R0: 2-hydroxybenzonitrile -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 0R0
NameName: 2-hydroxybenzonitrile / Synonyms: 2-Cyanophenol

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Chemical information

Composition
Formula: C7H5NO / Number of atoms: 14 / Formula weight: 119.121 / Formal charge: 0
Others

4ekr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0R0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EKR
History
Create componentApr 21, 2012
Initial releaseAug 31, 2012
Modify synonymsJun 5, 2020
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 12.01N#Cc1ccccc1O
CACTVS 3.370Oc1ccccc1C#N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C#N)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccccc1C#N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C#N)O

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InChI

InChI 1.03InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H

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InChIKey

InChI 1.03CHZCERSEMVWNHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-hydroxybenzonitrile
OpenEye OEToolkits 1.7.62-oxidanylbenzenecarbonitrile

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PDB entries

Showing all 5 items

PDB-4ekr:
T4 Lysozyme L99A/M102H with 2-Cyanophenol Bound

PDB-5fy1:
Crystal structure of JmjC domain of human histone demethylase UTY in complex with N08619b

PDB-5qg5:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000811b

PDB-5z9f:
Bacterial GyrB ATPase domain in complex with a chemical fragment

PDB-7hqv:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z104477750

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