SEQ2FUN

BioLiP

PDB CCD ID: Q05
Number of entries in BioLiP: 3
Chemical formula: C22 H24 F N3 O
InChI: InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
InChIKey: DDZKIKXHCIUETL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)ccc3
CACTVS 3.370Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cccc(c3)F
Name:6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
ChEMBL: CHEMBL2414435
ZINC: ZINC000095921104
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).