BioLiP

PDB

BioLiP

PDB CCD ID:

DLN

Number of entries in BioLiP:

Chemical formula:

C16 H15 N5 O

InChI:

InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)

InChIKey:

HFGDXJQGICLTIE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.6.1	CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N
ACDLabs 10.04	n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N

Name:

3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol

ChEMBL:

CHEMBL1213120

ZINC:

ZINC000051768791

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).