BioLiP

PDB

BioLiP

PDB CCD ID:

IY2

Number of entries in BioLiP:

Chemical formula:

C21 H19 F N6 O2

InChI:

InChI=1S/C21H19FN6O2/c1-26(2)21(30)16-11-23-27(3)19(16)20(29)24-15-8-9-28-12-17(25-18(28)10-15)13-4-6-14(22)7-5-13/h4-12H,1-3H3,(H,24,29)

InChIKey:

LHXOSEAEZIFPPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccc(cc4)F
CACTVS 3.385	CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccc(F)cc4
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc(F)cc1)N(C)C

Name:

N~5~-[(4R)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-N~4~,N~4~,1-trimethyl-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).