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- ChemComp-AXY: (2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: AXY
NameName: (2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid

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Chemical information

Composition
Formula: C27H22O3 / Number of atoms: 52 / Formula weight: 394.462 / Formal charge: 0
Others

4jl4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JL4
History
Create componentApr 5, 2013
Initial releaseMar 12, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)c2ccccc2)Cc4ccc(c3ccccc3)cc4
CACTVS 3.370OC(=O)[CH](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)CC(C(=O)O)Oc3ccc(cc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.370OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)O)Oc3ccc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1

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InChIKey

InChI 1.03DGMLYRGMJHVKNC-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid

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PDB entries

Showing all 2 items

PDB-4jl4:
Crystal structure of the complex between PPARgamma LBD and the ligand LJ570 [(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid]

PDB-6f2l:
Crystal structure of the complex between PPARgamma LBD and the ligand LJ570: structure obtained from crystals of the apo-form soaked for 15 days.

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