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

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Basic information

EntryDatabase: PDB chemical components / ID: 6OH
NameName: (2E,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

4i2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6OH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I2R
History
Create componentDec 6, 2012
Initial releaseMay 21, 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(O)C(/O)=C\C=C\C=O
CACTVS 3.370OC(=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 3.370OC(=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-NRNIAZNESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-4i2r:
2.15 Angstroms X-ray crystal structure of NAD- and alternative substrate-bound 2-aminomuconate 6-semialdehyde dehydrogenase from Pseudomonas fluorescens

PDB-5klk:
Crystal structure of 2-aminomuconate 6-semialdehyde dehydrogenase N169D in complex with NAD+ and 2-hydroxymuconate-6-semialdehyde

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