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- ChemComp-4R8: (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4R8
NameName: (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid
Synonyms: 4-OXODOCOSAHEXAENOIC ACID

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Chemical information

Composition
Formula: C22H32O3 / Number of atoms: 57 / Formula weight: 344.488 / Formal charge: 0
Others

2vv3

Type: non-polymer / Three letter code: 4R8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VV3
History
Create componentJun 2, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(C/C=C/CC\C=C/C\C=C/C\C=C/C\C=C/CC)CCC(=O)O
CACTVS 3.341CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CC\C=C/C/C=C\C\C=C/C/C=C\CC\C=C\CC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\CC(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,17-16+

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InChIKey

InChI 1.03MTWLPOVQRMKOLI-IIFHDYRKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid
OpenEye OEToolkits 1.5.0(6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid

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PDB entries

Showing all 1 items

PDB-2vv3:
hPPARgamma Ligand binding domain in complex with 4-oxoDHA

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