BioLiP

PDB

BioLiP

PDB CCD ID:

TKH

Number of entries in BioLiP:

Chemical formula:

C16 H9 Br F2 N2 O

InChI:

InChI=1S/C16H9BrF2N2O/c17-14-8-12(3-1-10(14)9-22)21-6-5-20-16(21)13-4-2-11(18)7-15(13)19/h1-9H

InChIKey:

JKGCXLJSFUMVNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3
OpenEye OEToolkits 2.0.7	c1cc(c(cc1n2ccnc2c3ccc(cc3F)F)Br)C=O

Name:

[4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol

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).