BioLiP

PDB

BioLiP

PDB CCD ID:

ABJ

Number of entries in BioLiP:

Chemical formula:

C14 H15 N5 O

InChI:

InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)

InChIKey:

MWYBBCLGEHZSCP-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL1230790

DrugBank:

DB07335

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).