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- ChemComp-J35: (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)be... -

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Basic information

EntryDatabase: PDB chemical components / ID: J35
NameName: (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid

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Chemical information

Composition
Formula: C22H24F3NO4 / Number of atoms: 54 / Formula weight: 423.425 / Formal charge: 0
Others

3vjh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J35 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VJH
History
Create componentJul 24, 2012
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / 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 12.01FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CCC
CACTVS 3.370CCC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
OpenEye OEToolkits 1.7.6CCCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
OpenEye OEToolkits 1.7.6CCC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H24F3NO4/c1-3-4-16(21(28)29)11-14-5-10-19(30-2)17(12-14)13-26-20(27)15-6-8-18(9-7-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1

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InChIKey

InChI 1.03BEXZWJKLLDXOCX-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]pentanoic acid

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PDB entries

Showing all 1 items

PDB-3vjh:
Human PPAR GAMMA ligand binding domain in complex with JKPL35

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