BioLiP

PDB

BioLiP

PDB CCD ID:

IYS

Number of entries in BioLiP:

Chemical formula:

C25 H19 N3 O4

InChI:

InChI=1S/C25H19N3O4/c1-32-17-12-10-16(11-13-17)28-22(26-21-9-5-4-8-20(21)25(28)31)14-15-27-23(29)18-6-2-3-7-19(18)24(27)30/h2-13H,14-15H2,1H3

InChIKey:

ZIRMIZXHXVTMLL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5ccccc5C4=O
CACTVS 3.385	COc1ccc(cc1)N2C(=O)c3ccccc3N=C2CCN4C(=O)c5ccccc5C4=O
ACDLabs 12.01	COc1ccc(cc1)N1C(=O)c2ccccc2N=C1CCN1C(=O)c2ccccc2C1=O

Name:

2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione

ChEMBL:

CHEMBL2180424

ZINC:

ZINC000001212075

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).