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BioLiP

PDB CCD ID: D7T
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13
OpenEye OEToolkits 2.0.6Cc1cccc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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