BioLiP

PDB

BioLiP

PDB CCD ID:

SYU

Number of entries in BioLiP:

Chemical formula:

C13 H10 F6 N2 O S

InChI:

InChI=1S/C13H10F6N2OS/c14-12(15,16)8-2-1-7(10(3-8)13(17,18)19)4-21-5-9(6-22)20-11(21)23/h1-3,5,22H,4,6H2,(H,20,23)

InChIKey:

WXKONROFPLKHOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(F)(F)F)C(F)(F)F)CN2C=C(NC2=S)CO
CACTVS 3.385	OCC1=CN(Cc2ccc(cc2C(F)(F)F)C(F)(F)F)C(=S)N1

Name:

3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1~{H}-imidazole-2-thione

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).