BioLiP

PDB

BioLiP

PDB CCD ID:

0J9

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)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)

InChIKey:

XSHQBIXMLULFEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N
CACTVS 3.370	CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14
ACDLabs 12.01	n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(C)(C)C)N

Name:

1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL264406

ZINC:

ZINC000002576349

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).