BioLiP

PDB

BioLiP

PDB CCD ID:

K7X

Number of entries in BioLiP:

Chemical formula:

C19 H17 Br F3 N3 O2

InChI:

InChI=1S/C19H17BrF3N3O2/c1-4-26(13-7-5-6-11(2)8-13)15(27)10-28-18-14(9-24)16(19(21,22)23)17(20)12(3)25-18/h5-8H,4,10H2,1-3H3

InChIKey:

OFTSRQPYUSQTEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(C(=O)COc1nc(C)c(Br)c(c1C#N)C(F)(F)F)c2cccc(C)c2
OpenEye OEToolkits 2.0.7	CCN(c1cccc(c1)C)C(=O)COc2c(c(c(c(n2)C)Br)C(F)(F)F)C#N

Name:

2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide

ChEMBL:

CHEMBL5188870

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).