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BioLiP

PDB CCD ID: V57
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N4 O
InChI: InChI=1S/C24H24N4O/c25-24-10-9-20-8-7-19(15-23(20)28-24)17-29-22-6-3-4-18(14-22)16-26-13-11-21-5-1-2-12-27-21/h1-10,12,14-15,26H,11,13,16-17H2,(H2,25,28)
InChIKey: VWEIPCRIPQWNJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(COc3cccc(CNCCc4ccccn4)c3)cc2n1
ACDLabs 12.01c1(nc4c(cc1)ccc(COc3cccc(CNCCc2ccccn2)c3)c4)N
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCNCc2cccc(c2)OCc3ccc4ccc(nc4c3)N
Name:7-{[3-({[2-(pyridin-2-yl)ethyl]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).
  • 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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