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- ChemComp-89L: (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 89L
NameName: (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid

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Chemical information

Composition
Formula: C26H27NO5 / Number of atoms: 59 / Formula weight: 433.496 / Formal charge: 0
Others

5xmx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 89L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XMX
History
Create componentMay 22, 2017
Initial releaseMay 23, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385CN(Cc1ccccc1OCC=C(C)CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
OpenEye OEToolkits 2.0.6CC(=CCOc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
OpenEye OEToolkits 2.0.6C/C(=C\COc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)/CCC(=O)O

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InChI

InChI 1.03InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+

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InChIKey

InChI 1.03WZFMWAHUFRLQRH-XDJHFCHBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(~{E})-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid

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PDB entries

Showing all 1 items

PDB-5xmx:
Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD

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