BioLiP

PDB

BioLiP

PDB CCD ID:

8OU

Number of entries in BioLiP:

Chemical formula:

C20 H21 N7 O2

InChI:

InChI=1S/C20H21N7O2/c1-26-16-3-2-13(10-12(16)11-22-26)23-18-17-15(4-7-21-19(17)29)24-20(25-18)27-8-5-14(28)6-9-27/h2-3,7,10-11,14,28H,4-6,8-9H2,1H3,(H,23,24,25)

InChIKey:

FQRDWNFNSKITIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1c2ccc(cc2cn1)Nc3c4c(nc(n3)N5CCC(CC5)O)CC=NC4=O
CACTVS 3.385	Cn1ncc2cc(Nc3nc(nc4CC=NC(=O)c34)N5CCC(O)CC5)ccc12

Name:

4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-1-yl)-8H-pyrido[4,3-d]pyrimidin-5-one;
2-(4-hydroxypiperidin-1-yl)-4-((1-methyl-1H-indazol-5-yl)amino)pyrido[4,3-d]pyrimidin-5(6H)-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).