BioLiP

PDB

BioLiP

PDB CCD ID:

8B5

Number of entries in BioLiP:

Chemical formula:

C15 H9 Br N2 O3

InChI:

InChI=1S/C15H9BrN2O3/c16-10-3-1-2-9(6-10)8-21-11-4-5-12-13(7-11)15(20)18-17-14(12)19/h1-7H,8H2

InChIKey:

IBBBSWKNUHVKGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)COc2ccc3c(c2)C(=O)N=NC3=O
CACTVS 3.385	Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1

Name:

6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione

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).