BioLiP

PDB

BioLiP

PDB CCD ID:

4Q0

Number of entries in BioLiP:

Chemical formula:

C28 H25 N3 O5

InChI:

InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3

InChIKey:

UUAAHYNWZKQZBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)Oc1cccc2c1C(=O)N(C2=O)CCC3=Nc4ccccc4C(=O)N3c5ccc(cc5)OC
ACDLabs 12.01	c1c5c(ccc1)C(=O)N(c2ccc(cc2)OC)C(CCN4C(=O)c3cccc(c3C4=O)OC(C)C)=N5
CACTVS 3.385	COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5cccc(OC(C)C)c5C4=O

Name:

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

ChEMBL:

CHEMBL3627841

ZINC:

ZINC000113770149

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).