BioLiP

PDB

BioLiP

PDB CCD ID:

IJA

Number of entries in BioLiP:

Chemical formula:

C22 H19 N9 O2

InChI:

InChI=1S/C22H19N9O2/c1-30-19(16(12-25-30)20(32)23-11-15-7-9-24-29-15)21(33)27-18-8-10-31-13-17(26-22(31)28-18)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,23,32)(H,24,29)(H,26,27,28,33)

InChIKey:

DQNZQJQHFIIAND-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)NCc2cc[nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
ACDLabs 12.01	O=C(NCc1cc[NH]n1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1

Name:

1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-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).