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- ChemComp-P2D: pentane-2,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: P2D
NameName: pentane-2,4-dione

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Chemical information

Composition
Formula: C5H8O2 / Number of atoms: 15 / Formula weight: 100.116 / Formal charge: 0
Others

3wl7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P2D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WL7
History
Create componentNov 27, 2013
Initial releaseSep 24, 2014
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=C(C)CC(=O)C
CACTVS 3.385CC(=O)CC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)CC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)CC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)CC(=O)C

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InChI

InChI 1.03InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

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InChIKey

InChI 1.03YRKCREAYFQTBPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01pentane-2,4-dione
OpenEye OEToolkits 1.7.6pentane-2,4-dione

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PDB entries

Showing all 4 items

PDB-3wl7:
The complex structure of pOPH S172C with ligand, ACA

PDB-4s1f:
Fructose-6-phosphate aldolase A from E.coli soaked in acetylacetone

PDB-8s34:
Ferric-mycobactin receptor (FemA) in complex with aeruginic acid

PDB-9fvq:
Ferric-mycobactin receptor (FemA) in complex with pyochelin

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