BioLiP

PDB

BioLiP

PDB CCD ID:

G0Q

Number of entries in BioLiP:

Chemical formula:

C25 H20 Cl N7 O

InChI:

InChI=1S/C25H20ClN7O/c1-15-8-9-16(25(34)29-19-7-3-6-18(26)12-19)11-21(15)30-23-20-14-28-33(2)24(20)32-22(31-23)17-5-4-10-27-13-17/h3-14H,1-2H3,(H,29,34)(H,30,31,32)

InChIKey:

VGMNSQKPXFXZPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl

Name:

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