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- ChemComp-WOI: 4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carbox... -

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Basic information

EntryDatabase: PDB chemical components / ID: WOI
NameName: 4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid

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Chemical information

Composition
Formula: C18H13FN2O2S / Number of atoms: 37 / Formula weight: 340.371 / Formal charge: 0
Others

7g1k

Type: non-polymer / PDB classification: HETAIN / Three letter code: WOI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1K
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 12.01Fc1ccc(cc1)Sc1nc(nc(C)c1C(=O)O)c1ccccc1
CACTVS 3.385Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1c(c(nc(n1)c2ccccc2)Sc3ccc(cc3)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1c(c(nc(n1)c2ccccc2)Sc3ccc(cc3)F)C(=O)O

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InChI

InChI 1.06InChI=1S/C18H13FN2O2S/c1-11-15(18(22)23)17(24-14-9-7-13(19)8-10-14)21-16(20-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,22,23)

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InChIKey

InChI 1.06RJHSLHDWIDVZDR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid
OpenEye OEToolkits 2.0.74-(4-fluorophenyl)sulfanyl-6-methyl-2-phenyl-pyrimidine-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g1k:
Crystal Structure of human FABP4 in complex with 4-(4-fluorophenyl)sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylic acid, i.e. SMILES c1(c(c(nc(n1)c1ccccc1)C)C(=O)O)Sc1ccc(cc1)F with IC50=0.867 microM

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