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- ChemComp-IMW: 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IMW
NameName: 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
Synonyms: Thymoquinone; 2-isopropyl-5-methylbenzo-1,4-quinone

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Chemical information

Composition
Formula: C10H12O2 / Number of atoms: 24 / Formula weight: 164.201 / Formal charge: 0
Others

3mq8
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MQ8
History
Create componentMay 6, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Metabolights / 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

ACDLabs 12.01O=C1C=C(C(=O)C=C1C(C)C)C
CACTVS 3.370CC(C)C1=CC(=O)C(=CC1=O)C
OpenEye OEToolkits 1.7.0CC1=CC(=O)C(=CC1=O)C(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C1=CC(=O)C(=CC1=O)C
OpenEye OEToolkits 1.7.0CC1=CC(=O)C(=CC1=O)C(C)C

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InChI

InChI 1.03InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

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InChIKey

InChI 1.03KEQHJBNSCLWCAE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.7.02-methyl-5-propan-2-yl-cyclohexa-2,5-diene-1,4-dione

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PDB entries

Showing all 1 items

PDB-4hco:
Human Plk1-PBD in complex with Thymoquinone at the phophopeptide binding site

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