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- ChemComp-6JN: 3-oxopentanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6JN
NameName: 3-oxopentanedioic acid

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Chemical information

Composition
Formula: C5H6O5 / Number of atoms: 16 / Formula weight: 146.098 / Formal charge: 0
Others

5jc5
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6JN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JC5
History
Create componentApr 15, 2016
Initial releaseNov 14, 2018
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 12.01C(C(=O)O)C(CC(O)=O)=O
CACTVS 3.385OC(=O)CC(=O)CC(O)=O
OpenEye OEToolkits 2.0.4C(C(=O)CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC(=O)CC(O)=O
OpenEye OEToolkits 2.0.4C(C(=O)CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)

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InChIKey

InChI 1.03OXTNCQMOKLOUAM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-oxopentanedioic acid
OpenEye OEToolkits 2.0.43-oxidanylidenepentanedioic acid

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PDB entries

Showing all 3 items

PDB-6cwj:
Crystal structures of cyanuric acid hydrolase from Moorella thermoacetica complexed with 1,3-Acetone Dicarboxylic Acid

PDB-6d63:
The structure of AtzH: a little known member of the atrazine breakdown pathway

PDB-6j1m:
Anisodus acutangulus type III polyketide sythase AaPKS2 in complex with 4-carboxy-3-oxobutanoyl covalent to C166

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