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BioLiP

PDB CCD ID: 4U9
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F
ACDLabs 12.01C(c3ncc(c2nc(c1c(Cl)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(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, Peter L 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).

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