BioLiP

PDB

BioLiP

PDB CCD ID:

PWS

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1C(=O)C=C(N=C1SC)C(F)(F)F
ACDLabs 12.01	N=1C(C(F)(F)F)=CC(=O)N(C)C=1SC
CACTVS 3.385	CSC1=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, Lydia 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).