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BioLiP

PDB CCD ID: V4V
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N4 O
InChI: InChI=1S/C23H22N4O/c24-23-10-9-19-8-7-18(13-22(19)27-23)16-28-21-6-3-4-17(12-21)14-25-15-20-5-1-2-11-26-20/h1-13,25H,14-16H2,(H2,24,27)
InChIKey: MZJVFMHLRQGSTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(N)ccc1c(cc(cc1)COc2cc(ccc2)CNCc3ccccn3)n4
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNCc2cccc(c2)OCc3ccc4ccc(nc4c3)N
CACTVS 3.385Nc1ccc2ccc(COc3cccc(CNCc4ccccn4)c3)cc2n1
Name:7-{[3-({[(pyridin-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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