SEQ2FUN

BioLiP

PDB CCD ID: 9OM
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N4
InChI: InChI=1S/C19H22N4/c1-14-8-10-22-13-17(14)3-2-9-21-12-15-4-5-16-6-7-19(20)23-18(16)11-15/h4-8,10-11,13,21H,2-3,9,12H2,1H3,(H2,20,23)
InChIKey: DURWIDBNTFVYBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccncc1CCCNCc2ccc3ccc(N)nc3c2
ACDLabs 12.01Nc1ccc2c(n1)cc(cc2)CNCCCc3c(C)ccnc3
OpenEye OEToolkits 2.0.6Cc1ccncc1CCCNCc2ccc3ccc(nc3c2)N
Name:7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
ChEMBL: CHEMBL4092616
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).