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- ChemComp-PNH: pentan-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: PNH
NameName: pentan-2-one

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Chemical information

Composition
Formula: C5H10O / Number of atoms: 16 / Formula weight: 86.132 / Formal charge: 0
Others

3bh3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PNH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BH3
History
Create componentNov 30, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

ACDLabs 10.04O=C(C)CCC
CACTVS 3.341CCCC(C)=O
OpenEye OEToolkits 1.5.0CCCC(=O)C

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SMILES CANONICAL

CACTVS 3.341CCCC(C)=O
OpenEye OEToolkits 1.5.0CCCC(=O)C

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InChI

InChI 1.03InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

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InChIKey

InChI 1.03XNLICIUVMPYHGG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04pentan-2-one
OpenEye OEToolkits 1.5.0pentan-2-one

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PDB entries

Showing all 1 items

PDB-3bh3:
Crystal structure of acetoacetate decarboxylase from Chromobacterium violaceum in complex with acetyl acetone Schiff base intermediate

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