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- ChemComp-2VS: (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2VS
NameName: (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid

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Chemical information

Composition
Formula: C6H6O4 / Number of atoms: 16 / Formula weight: 142.109 / Formal charge: 0
Others

4oub

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OUB
History
Create componentFeb 26, 2014
Initial releaseDec 24, 2014
External linksUniChem / ChemSpider / ChEBI / Nikkaji / 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=C(O)C(\O)=C\C=C\C=O
CACTVS 3.385OC(=O)C(O)=CC=CC=O
OpenEye OEToolkits 1.7.6C(=CC=O)C=C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(/O)=C/C=C/C=O
OpenEye OEToolkits 1.7.6C(=C/C=O)\C=C(\C(=O)O)/O

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InChI

InChI 1.03InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-

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InChIKey

InChI 1.03KGLCZTRXNNGESL-WFTYEQLWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
OpenEye OEToolkits 1.7.6(2Z,4E)-2-oxidanyl-6-oxidanylidene-hexa-2,4-dienoic acid

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PDB entries

Showing all 3 items

PDB-4npi:
1.94 Angstroms X-ray crystal structure of NAD- and intermediate- bound alpha-aminomuconate-epsilon-semialdehyde dehydrogenase from Pseudomonas fluorescens

PDB-4oub:
A 2.20 angstroms X-ray crystal structure of E268A 2-aminomucaonate 6-semialdehyde dehydrogenase catalytic intermediate from Pseudomonas fluorescens

PDB-5klo:
Crystal structure of thioacyl intermediate in 2-aminomuconate 6-semialdehyde dehydrogenase N169A

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