BioLiP

PDB

BioLiP

PDB CCD ID:

Y80

Number of entries in BioLiP:

Chemical formula:

C24 H20 N2 O3

InChI:

InChI=1S/C24H20N2O3/c1-29-19-13-11-17(12-14-19)15-20(18-7-3-2-4-8-18)24(28)26-16-23(27)25-21-9-5-6-10-22(21)26/h2-15H,16H2,1H3,(H,25,27)/b20-15+

InChIKey:

WQITZMVRSQPEBE-HMMYKYKNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@H]c4ccc(cc4)OC
CACTVS 3.385	COc1ccc(cc1)C=C(C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4
CACTVS 3.385	COc1ccc(cc1)\C=C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)C=C(c2ccccc2)C(=O)N3CC(=O)Nc4c3cccc4
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)/C=C(\c2ccccc2)/C(=O)N3CC(=O)Nc4c3cccc4

Name:

4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one

ChEMBL:

CHEMBL3589468

ZINC:

ZINC000013847054

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).