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- ChemComp-UKN: (4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: UKN
NameName: (4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

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Chemical information

Composition
Formula: C12H8ClFN2O4 / Number of atoms: 28 / Formula weight: 298.654 / Formal charge: 0
Others

7fxy

Type: non-polymer / PDB classification: HETAIN / Three letter code: UKN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXY
History
Create componentMay 9, 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=C1NC(C(=O)OCc2ccc(Cl)cc2)=C(F)C(=O)N1
CACTVS 3.385FC1=C(NC(=O)NC1=O)C(=O)OCc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1COC(=O)C2=C(C(=O)NC(=O)N2)F)Cl

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SMILES CANONICAL

CACTVS 3.385FC1=C(NC(=O)NC1=O)C(=O)OCc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1COC(=O)C2=C(C(=O)NC(=O)N2)F)Cl

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InChI

InChI 1.06InChI=1S/C12H8ClFN2O4/c13-7-3-1-6(2-4-7)5-20-11(18)9-8(14)10(17)16-12(19)15-9/h1-4H,5H2,(H2,15,16,17,19)

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InChIKey

InChI 1.06QEEOXIYGELWSIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
OpenEye OEToolkits 2.0.7(4-chlorophenyl)methyl 5-fluoranyl-2,4-bis(oxidanylidene)-1~{H}-pyrimidine-6-carboxylate

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PDB entries

Showing all 1 items

PDB-7fxy:
Crystal Structure of human FABP4 in complex with (4-chlorophenyl)methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate, i.e. SMILES C1(=C(C(=O)NC(=O)N1)F)C(=O)OCc1ccc(cc1)Cl with IC50=1.9 microM

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