BioLiP

PDB

BioLiP

PDB CCD ID:

BBO

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O3

InChI:

InChI=1S/C19H20N2O3/c22-18-15-6-1-4-14-5-2-7-16(17(14)15)19(23)21(18)9-3-8-20-10-12-24-13-11-20/h1-2,4-7H,3,8-13H2

InChIKey:

GQPIEFFYGONFTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34
ACDLabs 12.01	c1c3c4c(cc1)cccc4C(=O)N(CCCN2CCOCC2)C3=O
OpenEye OEToolkits 2.0.6	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOCC4

Name:

2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione

ChEMBL:

CHEMBL4069989

ZINC:

ZINC000019642790

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).