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- ChemComp-DKD: (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: DKD
NameName: (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid

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Chemical information

Composition
Formula: C23H22O3 / Number of atoms: 48 / Formula weight: 346.419 / Formal charge: 0
Others

3ho0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HO0
History
Create componentJun 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(Oc1ccc(cc1)CCc2ccccc2)Cc3ccccc3
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)Oc2ccc(CCc3ccccc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2ccc(cc2)OC(Cc3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)Oc2ccc(CCc3ccccc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H22O3/c24-23(25)22(17-20-9-5-2-6-10-20)26-21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22H,11-12,17H2,(H,24,25)/t22-/m0/s1

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InChIKey

InChI 1.03XCJJDOWGIZSDKH-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-phenyl-2-[4-(2-phenylethyl)phenoxy]propanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-3ho0:
Crystal structure of the PPARgamma-LBD complexed with a new aryloxy-3phenylpropanoic acid

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