SEQ2FUN

BioLiP

PDB CCD ID: 5GT
Number of entries in BioLiP: 1
Chemical formula: C9 H7 F3 N2 O
InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(15)4-13-6/h1-3,13H,4H2,(H,14,15)
InChIKey: DYBIQELZTJXUKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1C(F)(F)F)NC(=O)CN2
CACTVS 3.385FC(F)(F)c1ccc2NCC(=O)Nc2c1
ACDLabs 12.01FC(F)(F)c1ccc2c(c1)NC(CN2)=O
Name:7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one
ChEMBL: CHEMBL3818199
ZINC: ZINC000006657973
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).