SEQ2FUN

BioLiP

PDB CCD ID: 6LJ
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4
InChI: InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27)
InChIKey: PBIFICWHSUFSCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4
CACTVS 3.385N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2
ACDLabs 12.01C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4
Name:2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
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).