BioLiP

PDB

BioLiP

PDB CCD ID:

TJK

Number of entries in BioLiP:

Chemical formula:

C16 H9 Br2 F N2 O

InChI:

InChI=1S/C16H9Br2FN2O/c17-11-2-4-15(19)13(7-11)16-20-5-6-21(16)12-3-1-10(9-22)14(18)8-12/h1-9H

InChIKey:

SJZKTIPXGWBWIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(Br)cc1c2nccn2c3ccc(C=O)c(Br)c3
OpenEye OEToolkits 2.0.7	c1cc(c(cc1n2ccnc2c3cc(ccc3F)Br)Br)C=O

Name:

2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde;
PC2068B

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).