BioLiP

PDB

BioLiP

PDB CCD ID:

XLL

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N4 O

InChI:

InChI=1S/C18H17ClN4O/c1-18(2,3)13-8-14(19)11(9-20)7-16(13)24-10-15-12-5-4-6-21-17(12)23-22-15/h4-8H,10H2,1-3H3,(H,21,22,23)

InChIKey:

IGVXALUESOTNEK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(C)c1cc(Cl)c(C#N)cc1OCc1n[NH]c2ncccc21
CACTVS 3.385	CC(C)(C)c1cc(Cl)c(cc1OCc2n[nH]c3ncccc23)C#N
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(c(cc1OCc2c3cccnc3[nH]n2)C#N)Cl

Name:

4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile

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).