BioLiP

PDB

BioLiP

PDB CCD ID:

4U9

Number of entries in BioLiP:

Chemical formula:

C23 H11 Br Cl F4 N3

InChI:

InChI=1S/C23H11BrClF4N3/c24-21-20(31-22(32-21)19-17(25)2-1-3-18(19)26)14-7-11-16(30-12-14)10-6-13-4-8-15(9-5-13)23(27,28)29/h1-5,7-9,11-12H,(H,31,32)

InChIKey:

KPXLXMUZOLULFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F
ACDLabs 12.01	C(c3ncc(c2nc(c1c(Cl)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F

Name:

5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine

ChEMBL:

CHEMBL483894

ZINC:

ZINC000049872135

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).