BioLiP

PDB

BioLiP

PDB CCD ID:

0JN

Number of entries in BioLiP:

Chemical formula:

C20 H21 N5

InChI:

InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)

InChIKey:

GDQXJQSQYMMKRA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
OpenEye OEToolkits 1.7.6	CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
ACDLabs 12.01	n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)(C)C)N

Name:

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

ChEMBL:

CHEMBL573578

ZINC:

ZINC000013132888

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).