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BioLiP

PDB CCD ID: PWS
Number of entries in BioLiP: 8
Chemical formula: C7 H7 F3 N2 O S
InChI: InChI=1S/C7H7F3N2OS/c1-12-5(13)3-4(7(8,9)10)11-6(12)14-2/h3H,1-2H3
InChIKey: PBQNVDKEOYJSNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C(=O)C=C(N=C1SC)C(F)(F)F
ACDLabs 12.01N=1C(C(F)(F)F)=CC(=O)N(C)C=1SC
CACTVS 3.385CSC1=NC(=CC(=O)N1C)C(F)(F)F
Name:3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
ZINC: ZINC000001400831
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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