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BioLiP

PDB CCD ID: V54
Number of entries in BioLiP: 3
Chemical formula: C23 H23 N5 O
InChI: InChI=1S/C23H23N5O/c24-22-6-2-4-19(27-22)14-26-13-16-3-1-5-20(11-16)29-15-17-7-8-18-9-10-23(25)28-21(18)12-17/h1-12,26H,13-15H2,(H2,24,27)(H2,25,28)
InChIKey: NZFRFODKYHOBEA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCc4cccc(n4)N
CACTVS 3.385Nc1cccc(CNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
ACDLabs 12.01c1(nc(ccc1)CNCc2cc(ccc2)OCc3cc4c(cc3)ccc(N)n4)N
Name:7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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