BioLiP

PDB

BioLiP

PDB CCD ID:

VGG

Number of entries in BioLiP:

Chemical formula:

C17 H21 N5

InChI:

InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)

InChIKey:

FYCOTGCSHZKHPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	Cc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N
ACDLabs 10.04	n1c(c2c(nc1)n(nc2Cc3cccc(c3)C)C(C)(C)C)N
CACTVS 3.352	Cc1cccc(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1

Name:

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

ChEMBL:

CHEMBL1236661

DrugBank:

DB08699

ZINC:

ZINC000022048123

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).