SEQ2FUN

BioLiP

PDB CCD ID: QJ7
Number of entries in BioLiP: 5
Chemical formula: C21 H23 F N4 O
InChI: InChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)
InChIKey: IGLNPZZNPBQOMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F
CACTVS 3.370Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
Name:6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL2414437
ZINC: ZINC000095921103
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).