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- ChemComp-9J9: (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 9J9
NameName: (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one

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Chemical information

Composition
Formula: C10H14O2 / Number of atoms: 26 / Formula weight: 166.217 / Formal charge: 0
Others

7sjg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9J9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SJG
History
Create componentOct 18, 2021
Initial releaseNov 23, 2022
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 12.01O=C1C=C(C(C)C)C(O)=CC1C
CACTVS 3.385CC(C)C1=CC(=O)[CH](C)C=C1O
OpenEye OEToolkits 2.0.7CC1C=C(C(=CC1=O)C(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C1=CC(=O)[C@H](C)C=C1O
OpenEye OEToolkits 2.0.7CC1C=C(C(=CC1=O)C(C)C)O

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InChI

InChI 1.03InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-7,12H,1-3H3

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InChIKey

InChI 1.03QZGDYXFNICWHLG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one
OpenEye OEToolkits 2.0.76-methyl-4-oxidanyl-3-propan-2-yl-cyclohexa-2,4-dien-1-one

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PDB entries

Showing all 1 items

PDB-7sjg:
Structure of Dehaloperoxidase B in Complex with Thymoquinone

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