BioLiP

PDB

BioLiP

PDB CCD ID:

AB3

Number of entries in BioLiP:

Chemical formula:

C15 H17 N5 O

InChI:

InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)

InChIKey:

CPLGZXQPPYRNRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N
ACDLabs 10.04	n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N
CACTVS 3.341	CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13

Name:

3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL

DrugBank:

DB04463

ZINC:

ZINC000006744107

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).