BioLiP

PDB

BioLiP

PDB CCD ID:

D7T

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O

InChI:

InChI=1S/C18H20N2O/c1-14-6-5-7-16(12-14)13-19-10-11-20(15(2)21)18-9-4-3-8-17(18)19/h3-9,12H,10-11,13H2,1-2H3

InChIKey:

GJDUNGUDLCUYKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13
OpenEye OEToolkits 2.0.6	Cc1cccc(c1)CN2CCN(c3c2cccc3)C(=O)C

Name:

1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone

ChEMBL:

CHEMBL4214299

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).