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- ChemComp-7HW: (4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7HW
NameName: (4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

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Chemical information

Composition
Formula: C22H34O4 / Number of atoms: 60 / Formula weight: 362.503 / Formal charge: 0
Others

5tnf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7HW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TNF
History
Create componentOct 30, 2016
Modify formulaNov 10, 2016
Initial releaseOct 11, 2017
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 12.01CCC(C(O)C[C@H]=CC/C=C\C[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CCCC(=O)O)O
CACTVS 3.385CC[CH](O)[CH](O)CC=CCC=CCC=CCC=CCC=CCCC(O)=O
OpenEye OEToolkits 2.0.6CCC(C(CC=CCC=CCC=CCC=CCC=CCCC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](O)[C@H](O)C\C=C/C/C=C\C\C=C/C\C=C/C\C=C/CCC(O)=O
OpenEye OEToolkits 2.0.6CC[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CC=CC/C=C\CCC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7?,10-8-,15-13-,16-14-/t20-,21-/m1/s1

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InChIKey

InChI 1.03FFXKPSNQCPNORO-KVZKRMIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
OpenEye OEToolkits 2.0.6(4~{Z},10~{Z},13~{Z},16~{Z},19~{R},20~{R})-19,20-bis(oxidanyl)docosa-4,7,10,13,16-pentaenoic acid

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PDB entries

Showing all 1 items

PDB-5tnf:
Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 19,20-EpDPE hydrolysis intermediate

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