BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITN

Number of entries in BioLiP:

Chemical formula:

C20 H26 N6 O

InChI:

InChI=1S/C20H26N6O/c1-13(2)27-16-6-4-14(5-7-16)18-17-19(21)22-12-23-20(17)26(24-18)15-8-10-25(3)11-9-15/h4-7,12-13,15H,8-11H2,1-3H3,(H2,21,22,23)

InChIKey:

VEHOUOASHQBMIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN(CC4)C)N
CACTVS 3.385	CC(C)Oc1ccc(cc1)c2nn(C3CCN(C)CC3)c4ncnc(N)c24

Name:

1-(1-methylpiperidin-4-yl)-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

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).