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- ChemComp-LRG: (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: LRG
NameName: (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid

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Chemical information

Composition
Formula: C21H18O3 / Number of atoms: 42 / Formula weight: 318.366 / Formal charge: 0
Others

3b3k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LRG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B3K
History
Create componentOct 24, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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

ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)c2ccccc2)Cc3ccccc3
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)Oc2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)Oc2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(cc2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1

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InChIKey

InChI 1.03TZTPJJNNACUQQR-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
OpenEye OEToolkits 1.5.0(2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid

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PDB entries

Showing all 5 items

PDB-3b3k:
Crystal structure of the complex between PPARgamma and the full agonist LT175

PDB-3d6d:
Crystal Structure of the complex between PPARgamma LBD and the LT175(R-enantiomer)

PDB-4l96:
Structure of the complex between the F360L PPARgamma mutant and the ligand LT175 (space group I222)

PDB-4l98:
Crystal structure of the complex of F360L PPARgamma mutant with the ligand LT175

PDB-8hhp:
Crystal structure of PPARg-LBD complexed with three partial agonists, one nTZDpa and two LT175

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