BioLiP

PDB

BioLiP

PDB CCD ID:

WOI

Number of entries in BioLiP:

Chemical formula:

C18 H13 F N2 O2 S

InChI:

InChI=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)

InChIKey:

RJHSLHDWIDVZDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(nc(n1)c2ccccc2)Sc3ccc(cc3)F)C(=O)O
CACTVS 3.385	Cc1nc(nc(Sc2ccc(F)cc2)c1C(O)=O)c3ccccc3
ACDLabs 12.01	Fc1ccc(cc1)Sc1nc(nc(C)c1C(=O)O)c1ccccc1

Name:

4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid

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).