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BioLiP

PDB CCD ID: V5D
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N5 O
InChI: InChI=1S/C26H29N5O/c27-25-9-4-7-22(30-25)6-1-2-14-29-17-19-5-3-8-23(15-19)32-18-20-10-11-21-12-13-26(28)31-24(21)16-20/h3-5,7-13,15-16,29H,1-2,6,14,17-18H2,(H2,27,30)(H2,28,31)
InChIKey: QYKBESYQSCLLGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCCc4cccc(n4)N
CACTVS 3.385Nc1cccc(CCCCNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
ACDLabs 12.01c1(N)cccc(n1)CCCCNCc2cc(ccc2)OCc4ccc3ccc(nc3c4)N
Name:7-{[3-({[4-(6-aminopyridin-2-yl)butyl]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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