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- ChemComp-9EQ: 1-[2,6-bis(oxidanyl)phenyl]ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 9EQ
NameName: 1-[2,6-bis(oxidanyl)phenyl]ethanone

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Chemical information

Composition
Formula: C8H8O3 / Number of atoms: 19 / Formula weight: 152.147 / Formal charge: 0
Others

5ntz
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9EQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NTZ
History
Create componentMay 12, 2017
Initial releaseJun 30, 2021
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

CACTVS 3.385CC(=O)c1c(O)cccc1O
OpenEye OEToolkits 2.0.6CC(=O)c1c(cccc1O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1c(O)cccc1O
OpenEye OEToolkits 2.0.6CC(=O)c1c(cccc1O)O

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InChI

InChI 1.03InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3

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InChIKey

InChI 1.03YPTJKHVBDCRKNF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nm0:
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 1-(2,6-dihydroxyphenyl)ethan-1-one.

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