BioLiP

PDB

BioLiP

PDB CCD ID:

WZX

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O3

InChI:

InChI=1S/C12H14N2O3/c1-2-17-12(16)8-14-7-11(15)13-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,13,15)

InChIKey:

VDWCBOWYLRLNMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)CN1CC(=O)Nc2ccccc12
OpenEye OEToolkits 2.0.7	CCOC(=O)CN1CC(=O)Nc2c1cccc2

Name:

ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate

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).