BioLiP

PDB

BioLiP

PDB CCD ID:

A1JBJ

Number of entries in BioLiP:

Chemical formula:

C26 H21 F3 N8 S

InChI:

InChI=1S/C26H21F3N8S/c1-37-24-21(15-32-37)23(31-14-16-5-4-10-30-13-16)35-22(36-24)17-6-2-8-19(11-17)33-25(38)34-20-9-3-7-18(12-20)26(27,28)29/h2-13,15H,14H2,1H3,(H,31,35,36)(H2,33,34,38)

InChIKey:

UPEIYMKISINCQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc2c(NCc3cccnc3)nc(nc12)c4cccc(NC(=S)Nc5cccc(c5)C(F)(F)F)c4
OpenEye OEToolkits 2.0.7	Cn1c2c(cn1)c(nc(n2)c3cccc(c3)NC(=S)Nc4cccc(c4)C(F)(F)F)NCc5cccnc5

Name:

1-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

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).