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- ChemComp-WLF: 1-{[4-chloro-2-(trifluoromethyl)phenyl]carbamamido}cyclopentane-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: WLF
NameName: 1-{[4-chloro-2-(trifluoromethyl)phenyl]carbamamido}cyclopentane-1-carboxylic acid

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Chemical information

Composition
Formula: C14H14ClF3N2O3 / Number of atoms: 37 / Formula weight: 350.721 / Formal charge: 0
Others

7g0t

Type: non-polymer / PDB classification: HETAIN / Three letter code: WLF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G0T
History
Create componentMay 15, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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(NC1(CCCC1)C(=O)O)Nc1ccc(Cl)cc1C(F)(F)F
CACTVS 3.385OC(=O)C1(CCCC1)NC(=O)Nc2ccc(Cl)cc2C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)C(F)(F)F)NC(=O)NC2(CCCC2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1(CCCC1)NC(=O)Nc2ccc(Cl)cc2C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)C(F)(F)F)NC(=O)NC2(CCCC2)C(=O)O

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InChI

InChI 1.06InChI=1S/C14H14ClF3N2O3/c15-8-3-4-10(9(7-8)14(16,17)18)19-12(23)20-13(11(21)22)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,21,22)(H2,19,20,23)

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InChIKey

InChI 1.06ODLNGMALGLLBFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[4-chloro-2-(trifluoromethyl)phenyl]carbamamido}cyclopentane-1-carboxylic acid
OpenEye OEToolkits 2.0.71-[[4-chloranyl-2-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g0t:
Crystal Structure of human FABP4 in complex with 1-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid, i.e. SMILES C1(NC(=O)Nc2c(cc(cc2)Cl)C(F)(F)F)(CCCC1)C(=O)O with IC50=2.54561 microM

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