BioLiP

PDB

BioLiP

PDB CCD ID:

A1ISQ

Number of entries in BioLiP:

Chemical formula:

C19 H21 N7

InChI:

InChI=1S/C19H21N7/c1-25-8-5-14(6-9-25)26-19-16(18(20)22-11-23-19)17(24-26)13-3-2-12-4-7-21-15(12)10-13/h2-4,7,10-11,14,21H,5-6,8-9H2,1H3,(H2,20,22,23)

InChIKey:

XWRZTNJWUCCXRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)n2c3c(c(n2)c4ccc5cc[nH]c5c4)c(ncn3)N
CACTVS 3.385	CN1CCC(CC1)n2nc(c3ccc4cc[nH]c4c3)c5c(N)ncnc25

Name:

3-(1H-indol-6-yl)-1-(1-methylpiperidin-4-yl)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).