BioLiP

PDB

BioLiP

PDB CCD ID:

VGI

Number of entries in BioLiP:

Chemical formula:

C20 H15 Br N2 O3

InChI:

InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2

InChIKey:

JZCUVYNOSDWORZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc1cccc(c1)N4C(=O)c3cccc2c(ccc(c23)C4=O)NCCO
OpenEye OEToolkits 1.6.1	c1cc(cc(c1)Br)N2C(=O)c3cccc4c3c(ccc4NCCO)C2=O
CACTVS 3.352	OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c4cccc(Br)c4

Name:

2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione

ChEMBL:

CHEMBL559638

DrugBank:

DB08701

ZINC:

ZINC000003087488

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).