BioLiP

PDB

BioLiP

PDB CCD ID:

DIJ

Number of entries in BioLiP:

Chemical formula:

C9 H9 Br O

InChI:

InChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2

InChIKey:

RXZJWVPNFPPSEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCC=O)Br
CACTVS 3.385	Brc1ccc(CCC=O)cc1

Name:

3-(4-bromophenyl)propanal

ZINC:

ZINC000019682858

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).