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- ChemComp-9W9: 3-oxidanylbenzenecarbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 9W9
NameName: 3-oxidanylbenzenecarbonitrile / Synonyms: Darunavir; TMC114; UIC-94017
Commentmedication, antiretroviral*YM

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Chemical information

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

7qa6
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9W9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QA6
History
Create componentNov 22, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 30, 2022
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 3.385Oc1cccc(c1)C#N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)C#N

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1)C#N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)C#N

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InChI

InChI 1.06InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H

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InChIKey

InChI 1.06SGHBRHKBCLLVCI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8owo:
SMYD3 in complex with fragment FL01507

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