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- ChemComp-VK3: MENADIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: VK3
NameName: menadione / Synonyms: VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE

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Chemical information

Composition
Formula: C11H8O2 / Number of atoms: 21 / Formula weight: 172.18 / Formal charge: 0
Others

2qr2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VK3 / Model coordinates PDB-ID: 2QR2
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04O=C2c1c(cccc1)C(=O)C(=C2)C
CACTVS 3.341CC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=CC(=O)c2ccccc2C1=O

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SMILES CANONICAL

CACTVS 3.341CC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=CC(=O)c2ccccc2C1=O

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InChI

InChI 1.03InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

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InChIKey

InChI 1.03MJVAVZPDRWSRRC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-methylnaphthalene-1,4-dione
OpenEye OEToolkits 1.5.02-methylnaphthalene-1,4-dione

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PDB entries

Showing all 6 items

PDB-1tuv:
Crystal structure of YgiN in complex with menadione

PDB-2qr2:
HUMAN QUINONE REDUCTASE TYPE 2, COMPLEX WITH MENADIONE

PDB-4f8y:
Complex structure of NADPH:quinone oxidoreductase with menadione in Streptococcus mutans

PDB-6rvh:
NADH-dependent Coenzyme A Disulfide Reductase soaked with Menadione

PDB-7uur:
The 1.67 Angstrom CryoEM structure of the [NiFe]-hydrogenase Huc from Mycobacterium smegmatis - catalytic dimer (Huc2S2L)

PDB-8dqv:
The 1.52 angstrom CryoEM structure of the [NiFe]-hydrogenase Huc from Mycobacterium smegmatis - catalytic dimer (Huc2S2L)

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