BioLiP

PDB

BioLiP

PDB CCD ID:

KBN

Number of entries in BioLiP:

Chemical formula:

C6 H3 F3 N4 S

InChI:

InChI=1S/C6H3F3N4S/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)

InChIKey:

NVRHELPZQYUXMX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S
CACTVS 3.385	FC(F)(F)c1nc(S)c2nc[nH]c2n1

Name:

2-(trifluoromethyl)-9~{H}-purine-6-thiol

ZINC:

ZINC000013212673

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).