BioLiP

PDB

BioLiP

PDB CCD ID:

RB1

Number of entries in BioLiP:

Chemical formula:

C16 H19 N5 O

InChI:

InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)

InChIKey:

QMAIQPBRCNEJAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1c(c2c(nc1)n(nc2Cc3cccc(O)c3)C(C)(C)C)N
OpenEye OEToolkits 1.5.0	CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2)N
CACTVS 3.341	CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13

Name:

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

ChEMBL:

CHEMBL259420

DrugBank:

DB08461

ZINC:

ZINC000029050722

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).