BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5Z

Number of entries in BioLiP:

Chemical formula:

C19 H30 N6 O2

InChI:

InChI=1S/C19H30N6O2/c1-2-27-17-15-16(22-19(20)23-17)24(10-9-13-11-21-12-13)25(18(15)26)14-7-5-3-4-6-8-14/h13-14,21H,2-12H2,1H3,(H2,20,22,23)

InChIKey:

KMGTYIPXRJPIEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1nc(N)nc2N(CCC3CNC3)N(C4CCCCCC4)C(=O)c12
OpenEye OEToolkits 2.0.7	CCOc1c2c(nc(n1)N)N(N(C2=O)C3CCCCCC3)CCC4CNC4

Name:

6-azanyl-1-[2-(azetidin-3-yl)ethyl]-2-cycloheptyl-4-ethoxy-pyrazolo[3,4-d]pyrimidin-3-one

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).