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- ChemComp-RRG: (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: RRG
NameName: (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid

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Chemical information

Composition
Formula: C24H24O3 / Number of atoms: 51 / Formula weight: 360.446 / Formal charge: 0
Others

4e4k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E4K
History
Create componentMar 23, 2012
Initial releaseJan 18, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01O=C(O)C(Oc1ccc(cc1)c2ccccc2C(C)C)Cc3ccccc3
CACTVS 3.370CC(C)c1ccccc1c2ccc(O[CH](Cc3ccccc3)C(O)=O)cc2
OpenEye OEToolkits 1.7.6CC(C)c1ccccc1c2ccc(cc2)OC(Cc3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)c1ccccc1c2ccc(O[C@@H](Cc3ccccc3)C(O)=O)cc2
OpenEye OEToolkits 1.7.6CC(C)c1ccccc1c2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H24O3/c1-17(2)21-10-6-7-11-22(21)19-12-14-20(15-13-19)27-23(24(25)26)16-18-8-4-3-5-9-18/h3-15,17,23H,16H2,1-2H3,(H,25,26)/t23-/m0/s1

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InChIKey

InChI 1.03LGZFNUULAZCXCA-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
OpenEye OEToolkits 1.7.6(2S)-3-phenyl-2-[4-(2-propan-2-ylphenyl)phenoxy]propanoic acid

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PDB entries

Showing all 1 items

PDB-4e4k:
Crystal Structure of PPARgamma with the ligand JO21

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