BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRF

Number of entries in BioLiP:

Chemical formula:

C23 H24 N6 O

InChI:

InChI=1S/C23H24N6O/c1-28-12-10-17(11-13-28)29-23-20(22(24)25-15-26-23)21(27-29)16-6-5-9-19(14-16)30-18-7-3-2-4-8-18/h2-9,14-15,17H,10-13H2,1H3,(H2,24,25,26)

InChIKey:

JWZBPGIFSZRCBO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)n2c3c(c(n2)c4cccc(c4)Oc5ccccc5)c(ncn3)N
CACTVS 3.385	CN1CCC(CC1)n2nc(c3cccc(Oc4ccccc4)c3)c5c(N)ncnc25

Name:

1-(1-methylpiperidin-4-yl)-3-(3-phenoxyphenyl)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).