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- ChemComp-0GZ: 2-oxo-2H-pyran-4,6-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GZ
NameName: 2-oxo-2H-pyran-4,6-dicarboxylic acid

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Chemical information

Composition
Formula: C7H4O6 / Number of atoms: 17 / Formula weight: 184.103 / Formal charge: 0
Others

4d95
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0GZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D95
History
Create componentJan 13, 2012
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C1OC(=CC(C(=O)O)=C1)C(=O)O
CACTVS 3.370OC(=O)C1=CC(=CC(=O)O1)C(O)=O
OpenEye OEToolkits 1.7.6C1=C(C=C(OC1=O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)C1=CC(=CC(=O)O1)C(O)=O
OpenEye OEToolkits 1.7.6C1=C(C=C(OC1=O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)

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InChIKey

InChI 1.03VRMXCPVFSJVVCA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-oxo-2H-pyran-4,6-dicarboxylic acid
OpenEye OEToolkits 1.7.66-oxidanylidenepyran-2,4-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-4di8:
CRYSTAL STRUCTURE OF THE D248A mutant of 2-PYRONE-4,6-DICARBOXYLIC ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS complexed with substrate at pH 8.5

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