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- ChemComp-K55: (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbony... -

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Basic information

EntryDatabase: PDB chemical components / ID: K55
NameName: (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid
Synonyms: (S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]benzyl} butyric acid

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Chemical information

Composition
Formula: C24H27F4NO4 / Number of atoms: 60 / Formula weight: 469.469 / Formal charge: 0
Others

2znp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K55 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZNP
History
Create componentMay 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 10.04FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC
CACTVS 3.341CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)CC(CC)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)C[C@H](CC)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1

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InChIKey

InChI 1.03AJSFKATVCYWKJN-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid

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PDB entries

Showing all 2 items

PDB-2znp:
Human PPAR delta ligand binding domain in complex with a synthetic agonist TIPP204

PDB-7vwf:
Human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic agonist TIPP204

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