BioLiP

PDB

BioLiP

PDB CCD ID:

JN6

Number of entries in BioLiP:

Chemical formula:

C20 H19 N7 O3

InChI:

InChI=1S/C20H19N7O3/c1-26-17(14(11-22-26)18(29)21-8-10-28)19(30)24-16-7-9-27-12-15(23-20(27)25-16)13-5-3-2-4-6-13/h2-7,9,11-12,28H,8,10H2,1H3,(H,21,29)(H,23,24,25,30)

InChIKey:

DCBNCLCYKVAMBW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(C(=O)NCCO)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)NCCO)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
ACDLabs 12.01	O=C(NCCO)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1

Name:

N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide

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).