SEQ2FUN

BioLiP

PDB CCD ID: V0P
Number of entries in BioLiP: 3
Chemical formula: C24 H25 N5 O2
InChI: InChI=1S/C24H25N5O2/c25-23-6-1-3-19(28-23)15-27-11-12-30-20-4-2-5-21(14-20)31-16-17-7-8-18-9-10-24(26)29-22(18)13-17/h1-10,13-14,27H,11-12,15-16H2,(H2,25,28)(H2,26,29)
InChIKey: ORKMBBJESKKJPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)OCCNCc4cccc(n4)N
ACDLabs 12.01c1(nc(ccc1)CNCCOc2cc(ccc2)OCc3cc4c(cc3)ccc(N)n4)N
CACTVS 3.385Nc1cccc(CNCCOc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
Name:7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
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).