BioLiP

PDB

BioLiP

PDB CCD ID:

XHU

Number of entries in BioLiP:

Chemical formula:

C23 H16 Cl F N4 O2

InChI:

InChI=1S/C23H16ClFN4O2/c24-19-10-22(30-12-21-16-2-1-7-27-23(16)29-28-21)18(8-13(19)11-26)17-9-15(5-6-20(17)25)31-14-3-4-14/h1-2,5-10,14H,3-4,12H2,(H,27,28,29)

InChIKey:

IOUGAUHAXLNXLM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(n[nH]c2nc1)COc3cc(c(cc3c4cc(ccc4F)OC5CC5)C#N)Cl
CACTVS 3.385	Fc1ccc(OC2CC2)cc1c3cc(C#N)c(Cl)cc3OCc4n[nH]c5ncccc45
ACDLabs 12.01	Fc1ccc(OC2CC2)cc1c1cc(C#N)c(Cl)cc1OCc1n[NH]c2ncccc21

Name:

(1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile

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).