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- ChemComp-7UJ: 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7UJ
NameName: 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid

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Chemical information

Composition
Formula: C29H33NO4 / Number of atoms: 67 / Formula weight: 459.577 / Formal charge: 0
Others

5u3q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7UJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U3Q
History
Create componentDec 6, 2016
Initial releaseMar 22, 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 12.01c1c(c(ccc1)OCCCCCC(O)=O)CN(C(C)C)C(c2ccc(cc2)c3ccccc3)=O
CACTVS 3.385CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 2.0.6CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 2.0.6CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C29H33NO4/c1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)

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InChIKey

InChI 1.03IMQRUZYLMYCWBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid
OpenEye OEToolkits 2.0.66-[2-[[(4-phenylphenyl)carbonyl-propan-2-yl-amino]methyl]phenoxy]hexanoic acid

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PDB entries

Showing all 1 items

PDB-5u3q:
Human PPARdelta ligand-binding domain in complexed with specific agonist 1

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