BioLiP

PDB

BioLiP

PDB CCD ID:

8A2

Number of entries in BioLiP:

Chemical formula:

C9 H7 Br F2 O

InChI:

InChI=1S/C9H7BrF2O/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h3-5H,1-2H2

InChIKey:

JXYLPBJZJRAAJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(CCC=O)c(F)cc1Br
OpenEye OEToolkits 2.0.7	c1c(c(cc(c1F)Br)F)CCC=O

Name:

3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal

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).