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- ChemComp-401: (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 401
NameName: (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
Synonyms: (S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]-4-methoxybenzyl} butyric acid

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Chemical information

Composition
Formula: C21H21F4NO4 / Number of atoms: 51 / Formula weight: 427.389 / Formal charge: 0
Others

2znq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 401 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZNQ
History
Create componentMay 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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(ccc2OC)CC(C(=O)O)CC
CACTVS 3.341CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
OpenEye OEToolkits 1.5.0CCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1

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InChIKey

InChI 1.03BDLLIPYDNFENMY-ZDUSSCGKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2znq:
Human PPAR delta ligand binding domain in complex with a synthetic agonist TIPP401

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