SEQ2FUN

BioLiP

PDB CCD ID: V4Y
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N5 O
InChI: InChI=1S/C25H27N5O/c26-24-8-2-5-21(29-24)6-3-13-28-16-18-4-1-7-22(14-18)31-17-19-9-10-20-11-12-25(27)30-23(20)15-19/h1-2,4-5,7-12,14-15,28H,3,6,13,16-17H2,(H2,26,29)(H2,27,30)
InChIKey: YWEAUSOYABUBID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCc4cccc(n4)N
CACTVS 3.385Nc1cccc(CCCNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
ACDLabs 12.01c1(nc(ccc1)CCCNCc2cc(ccc2)OCc3cc4c(cc3)ccc(N)n4)N
Name:7-{[3-({[3-(6-aminopyridin-2-yl)propyl]amino}methyl)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).