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- ChemComp-7SM: 6-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7SM
NameName: 6-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid

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Chemical information

Composition
Formula: C30H33NO5 / Number of atoms: 69 / Formula weight: 487.587 / Formal charge: 0
Others

5u42

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7SM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U42
History
Create componentDec 5, 2016
Initial releaseMar 22, 2017
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c4c(CN(C1CC1)C(c3ccc(c2cccc(c2)OC)cc3)=O)c(OCCCCCC(=O)O)ccc4
CACTVS 3.385COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(O)=O)C4CC4
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(O)=O)C4CC4
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4

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InChI

InChI 1.03InChI=1S/C30H33NO5/c1-35-27-10-7-9-24(20-27)22-13-15-23(16-14-22)30(34)31(26-17-18-26)21-25-8-4-5-11-28(25)36-19-6-2-3-12-29(32)33/h4-5,7-11,13-16,20,26H,2-3,6,12,17-19,21H2,1H3,(H,32,33)

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InChIKey

InChI 1.03LOAQBTNAQOXHNZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
OpenEye OEToolkits 2.0.66-[2-[[cyclopropyl-[4-(3-methoxyphenyl)phenyl]carbonyl-amino]methyl]phenoxy]hexanoic acid

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PDB entries

Showing all 1 items

PDB-5u42:
Human PPARdelta ligand-binding domain in complexed with specific agonist 11

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