BioLiP

PDB

BioLiP

PDB CCD ID:

A1IF5

Number of entries in BioLiP:

Chemical formula:

C17 H13 Br N2 O

InChI:

InChI=1S/C17H13BrN2O/c1-12-4-2-3-5-15(12)17-19-8-9-20(17)14-7-6-13(11-21)16(18)10-14/h2-11H,1H3

InChIKey:

XNHBYZSJGAAQCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3
OpenEye OEToolkits 2.0.7	Cc1ccccc1c2nccn2c3ccc(c(c3)Br)C=O

Name:

2-bromanyl-4-[2-(2-methylphenyl)imidazol-1-yl]benzaldehyde

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).