BioLiP

PDB

BioLiP

PDB CCD ID:

99M

Number of entries in BioLiP:

Chemical formula:

C26 H29 N7 O3

InChI:

InChI=1S/C26H29N7O3/c1-4-12-32-24(34)20-17-27-25(28-18-8-10-19(11-9-18)31-13-15-36-16-14-31)30-23(20)33(32)22-7-5-6-21(29-22)26(2,3)35/h4-11,17,35H,1,12-16H2,2-3H3,(H,27,28,30)

InChIKey:

TVOBVNNUECNRHY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCOCC5)nc23
OpenEye OEToolkits 2.0.6	CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)C(=O)N2CC=C)O
ACDLabs 12.01	c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4ccc(cc4)N5CCOCC5)C\C=C)C(C)(O)C

Name:

1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one;
RAC-IV-050

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).