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- ChemComp-BUO: butane-2,3-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: BUO
NameName: butane-2,3-dione

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Chemical information

Composition
Formula: C4H6O2 / Number of atoms: 12 / Formula weight: 86.089 / Formal charge: 0
Others

5ojg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BUO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OJG
History
Create componentJul 21, 2017
Initial releaseNov 22, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / LipidMaps / 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

CACTVS 3.385CC(=O)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)C(=O)C

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InChI

InChI 1.03InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

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InChIKey

InChI 1.03QSJXEFYPDANLFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6butane-2,3-dione

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PDB entries

Showing all 1 items

PDB-5ojg:
Crystal structure of the dehydrogenase/reductase SDR family member 4 (DHRS4) from Caenorhabditis elegans

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