BioLiP

PDB

BioLiP

PDB CCD ID:

UIW

Number of entries in BioLiP:

Chemical formula:

C21 H18 Br F N4 O2

InChI:

InChI=1S/C21H18BrFN4O2/c1-12-5-3-4-6-17(12)26-19-18(9-14(11-25-19)20(28)24-2)27-21(29)13-7-15(22)10-16(23)8-13/h3-11H,1-2H3,(H,24,28)(H,25,26)(H,27,29)

InChIKey:

CJLMSAJFQMAPAZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccccc1Nc2c(cc(cn2)C(=O)NC)NC(=O)c3cc(cc(c3)Br)F
CACTVS 3.385	CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c3cc(F)cc(Br)c3)c1
ACDLabs 12.01	Fc1cc(cc(Br)c1)C(=O)Nc1cc(cnc1Nc1ccccc1C)C(=O)NC

Name:

5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide

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).