BioLiP

PDB

BioLiP

PDB CCD ID:

K5F

Number of entries in BioLiP:

Chemical formula:

C21 H20 N6 O2

InChI:

InChI=1S/C21H20N6O2/c1-25(2)21(29)16-12-22-26(3)19(16)20(28)23-15-9-10-27-13-17(24-18(27)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28)

InChIKey:

BVARGKCDJUUMRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)C
CACTVS 3.385	CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4

Name:

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

ChEMBL:

CHEMBL2180795

ZINC:

ZINC000068267366

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).