BioLiP

PDB

BioLiP

PDB CCD ID:

BK2

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5

InChI:

InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,1-3H3,(H2,20,21,22)

InChIKey:

ILKDWZKZLIHMFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N
CACTVS 3.352	CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14
ACDLabs 11.02	n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C(C)(C)C)N

Name:

1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrimidine

ChEMBL:

CHEMBL1231371

ZINC:

ZINC000013831194

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).