BioLiP

PDB

BioLiP

PDB CCD ID:

A1L2W

Number of entries in BioLiP:

Chemical formula:

C15 H11 Br O4

InChI:

InChI=1S/C15H11BrO4/c16-12-7-9(2-6-14(12)19)1-5-13(18)11-4-3-10(17)8-15(11)20/h1-8,17,19-20H/b5-1+

InChIKey:

YOXIGWQDHRYVTE-ORCRQEGFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)Br)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)Br)O
CACTVS 3.385	Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(Br)c2
CACTVS 3.385	Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(Br)c2

Name:

(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one

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).