BioLiP

PDB

BioLiP

PDB CCD ID:

XHH

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl N4 O2

InChI:

InChI=1S/C19H19ClN4O2/c20-16-4-3-14-17(23-24-18(14)22-16)12-9-15(11-1-2-11)19(21-10-12)26-13-5-7-25-8-6-13/h3-4,9-11,13H,1-2,5-8H2,(H,22,23,24)

InChIKey:

SDOCKGPDLILXOI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(nc2c1c(n[nH]2)c3cc(c(nc3)OC4CCOCC4)C5CC5)Cl
CACTVS 3.385	Clc1ccc2c([nH]nc2c3cnc(OC4CCOCC4)c(c3)C5CC5)n1
ACDLabs 12.01	Clc1ccc2c(n1)[NH]nc2c1cc(c(nc1)OC1CCOCC1)C1CC1

Name:

(3M)-6-chloro-3-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-1H-pyrazolo[3,4-b]pyridine

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).