SEQ2FUN

BioLiP

PDB CCD ID: VW6
Number of entries in BioLiP: 6
Chemical formula: C20 H27 F N2 O3
InChI: InChI=1S/C20H27FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h4-9,16,22H,2-3,10-15H2,1H3
InChIKey: MEMFJEKYDDUGHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ccc(cc1)CCc2ccc(nc2)OCCOCCOCCF
CACTVS 3.385CNc1ccc(CCc2ccc(OCCOCCOCCF)nc2)cc1
Name:4-[2-[6-[2-[2-(2-fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethyl]-~{N}-methyl-aniline
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).