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- ChemComp-ITY: icosa-5,8,11,14-tetraynoic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ITY
NameName: icosa-5,8,11,14-tetraynoic acid / Synonyms: 5,8,11,14-eicosatetraynoic acid

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Chemical information

Composition
Formula: C20H24O2 / Number of atoms: 46 / Formula weight: 296.403 / Formal charge: 0
Others

6a7n
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A7N
History
Create componentJul 10, 2018
Initial releaseNov 11, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / LipidMaps / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385CCCCCC#CCC#CCC#CCC#CCCCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCC#CCC#CCC#CCC#CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCC#CCC#CCC#CCC#CCCCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCC#CCC#CCC#CCC#CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)

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InChIKey

InChI 1.03MGLDCXPLYOWQRP-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6kb0:
X-ray structure of human PPARalpha ligand binding domain-5,8,11,14-eicosatetraynoic acid (ETYA) co-crystals obtained by soaking

PDB-6kb5:
X-ray structure of human PPARalpha ligand binding domain-5,8,11,14-eicosatetraynoic Acid (ETYA) co-crystals obtained by delipidation and cross-seeding

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