SEQ2FUN

BioLiP

PDB CCD ID: 9ZB
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N2 O
InChI: InChI=1S/C13H18N2O/c1-3-13(16)15-10-9-14(4-2)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
InChIKey: VDEKFYBSRAMPIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(C(=O)CC)c2ccccc12
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(c2c1cccc2)CC
Name:1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
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).