BioLiP

PDB

BioLiP

PDB CCD ID:

AAK

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O3

InChI:

InChI=1S/C16H22N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h6-9H,5,10-11H2,1-4H3

InChIKey:

CNDTUXVSHRKQMX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCN(c2c1cccc2)C(=O)OC(C)(C)C
CACTVS 3.385	CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12

Name:

~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

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).