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- ChemComp-EET: (5~{Z},11~{Z},14~{R},15~{R})-14,15-bis(oxidanyl)icosa-5,8,11-trie... -

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Basic information

EntryDatabase: PDB chemical components / ID: EET
NameName: (5~{Z},11~{Z},14~{R},15~{R})-14,15-bis(oxidanyl)icosa-5,8,11-trienoic acid

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Chemical information

Composition
Formula: C20H34O4 / Number of atoms: 58 / Formula weight: 338.482 / Formal charge: 0
Others

5jyc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EET / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JYC
History
Create componentMay 17, 2016
Modify value orderJul 7, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCC[CH](O)[CH](O)CC=CCC=CCC=CCCCC(O)=O
OpenEye OEToolkits 2.0.5CCCCCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCC[C@@H](O)[C@H](O)C\C=C/C/C=C\C\C=C/CCCC(O)=O
OpenEye OEToolkits 2.0.5CCCCC[C@H]([C@@H](C/C=C\CC=CC/C=C\CCCC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-/t18-,19-/m1/s1

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InChIKey

InChI 1.03SYAWGTIVOGUZMM-JHIAIUNDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(5~{Z},11~{Z},14~{R},15~{R})-14,15-bis(oxidanyl)icosa-5,8,11-trienoic acid

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PDB entries

Showing all 1 items

PDB-5jyc:
Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 14,15-EET hydrolysis intermediate

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