BioLiP

PDB

BioLiP

PDB CCD ID:

JKO

Number of entries in BioLiP:

Chemical formula:

C23 H22 N6 O3

InChI:

InChI=1S/C23H22N6O3/c1-27-21(18(14-24-27)23(31)28-9-11-32-12-10-28)22(30)25-17-7-8-29-15-19(26-20(29)13-17)16-5-3-2-4-6-16/h2-8,13-15H,9-12H2,1H3,(H,25,30)

InChIKey:

YWXZEIPVVSJGRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N1CCOCC1

Name:

1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide

ChEMBL:

CHEMBL2180796

ZINC:

ZINC000068267365

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).