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- ChemComp-P3K: 2,3-bis(oxidanyl)benzenecarbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: P3K
NameName: 2,3-bis(oxidanyl)benzenecarbonitrile

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Chemical information

Composition
Formula: C7H5NO2 / Number of atoms: 15 / Formula weight: 135.12 / Formal charge: 0
Others

6yo3

Type: non-polymer / PDB classification: HETAIN / Three letter code: P3K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YO3
History
Create componentApr 14, 2020
Initial releaseDec 30, 2020
External linksUniChem / ChemSpider / ChemicalBook / 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(C#N)c1O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)O)O)C#N

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(C#N)c1O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)O)O)C#N

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InChI

InChI 1.03InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H

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InChIKey

InChI 1.03XHPDHXXZBWDFIB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yo3:
LecA from Pseudomonas aeruginosa in complex with a catechol CAS no. 67984-81-0

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