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- ChemComp-O8C: 4-methoxybenzenecarbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: O8C
NameName: 4-methoxybenzenecarbonitrile

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Chemical information

Composition
Formula: C8H7NO / Number of atoms: 17 / Formula weight: 133.147 / Formal charge: 0
Others

8i27

Type: non-polymer / PDB classification: HETAIN / Three letter code: O8C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I27
History
Create componentJan 26, 2023
Initial releaseApr 12, 2023
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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

CACTVS 3.385COc1ccc(cc1)C#N
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C#N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C#N
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C#N

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InChI

InChI 1.06InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3

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InChIKey

InChI 1.06XDJAAZYHCCRJOK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8i27:
E. coli tryptophanyl-tRNA synthetase bound with a chemical fragment at the dimerization interface

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