BioLiP

PDB

BioLiP

PDB CCD ID:

QUU

Number of entries in BioLiP:

Chemical formula:

C26 H20 F3 N7 O

InChI:

InChI=1S/C26H20F3N7O/c1-15-8-9-19(32-25(37)16-5-3-7-18(11-16)26(27,28)29)12-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)

InChIKey:

QPABVIZUHZJQCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc(nc12)c5cccnc5
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)NC(=O)c5cccc(c5)C(F)(F)F

Name:

~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

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).