BioLiP

PDB

BioLiP

PDB CCD ID:

HZ6

Number of entries in BioLiP:

Chemical formula:

C15 H22 N6 O2

InChI:

InChI=1S/C15H22N6O2/c1-5-10(22)20-6-9(7-20)23-14-11-12(16)17-8-18-13(11)21(19-14)15(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,17,18)

InChIKey:

RPAWNGSOLGHNNR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCC(=O)N1CC(C1)Oc1nn(c2ncnc(N)c21)C(C)(C)C
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC(C1)Oc2c3c(ncnc3n(n2)C(C)(C)C)N
CACTVS 3.385	CCC(=O)N1CC(C1)Oc2nn(c3ncnc(N)c23)C(C)(C)C

Name:

1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-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).