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- ChemComp-4HD: (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4HD
NameName: (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

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Chemical information

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

2vv1

Type: non-polymer / Three letter code: 4HD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VV1
History
Create componentJun 2, 2008
Modify descriptorJun 4, 2011
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(O)CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CACTVS 3.341CCC=CCC=CCC=CCC=CCC=CC=C[CH](O)CCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC=CCC=CCC=CCC=CC=CC(CCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C=C/[C@@H](O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](CCC(=O)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/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1

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InChIKey

InChI 1.03IFRKCNPQVIJFAQ-HBUOOPIGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
OpenEye OEToolkits 1.5.0(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

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PDB entries

Showing all 1 items

PDB-2vv1:
hPPARgamma Ligand binding domain in complex with 4-HDHA

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