BioLiP

PDB

BioLiP

PDB CCD ID:

15C

Number of entries in BioLiP:

Chemical formula:

C17 H13 N O3

InChI:

InChI=1S/C17H13NO3/c1-10-4-3-5-14-15(10)17(21)18(16(14)20)13-8-6-12(7-9-13)11(2)19/h3-9H,1-2H3

InChIKey:

RQFQRVRMHYMTAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C(=O)C
CACTVS 3.352	CC(=O)c1ccc(cc1)N2C(=O)c3cccc(C)c3C2=O
ACDLabs 11.02	O=C(c1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C)C

Name:

2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione

ChEMBL:

CHEMBL1229661

ZINC:

ZINC000058631919

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).