BioLiP

PDB

BioLiP

PDB CCD ID:

IX5

Number of entries in BioLiP:

Chemical formula:

C21 H23 N7 O2

InChI:

InChI=1S/C21H23N7O2/c1-26-13-17(15-6-4-3-5-7-15)23-18(26)14-30-21-24-19-16(12-22-27(19)2)20(25-21)28-8-10-29-11-9-28/h3-7,12-13H,8-11,14H2,1-2H3

InChIKey:

YAVBWJKGJBVIKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5ccccc5
OpenEye OEToolkits 2.0.7	Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4CCOCC4)c5ccccc5
ACDLabs 12.01	Cn1cc(nc1COc1nc(N2CCOCC2)c2cnn(C)c2n1)c1ccccc1

Name:

1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine

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).