SEQ2FUN

BioLiP

PDB CCD ID: 9P7
Number of entries in BioLiP: 10
Chemical formula: C20 H20 N4
InChI: InChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
InChIKey: OFELXUWNGBXCPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c31nc(ccc1ccc(CNCCc2cc(c(C#N)cc2)C)c3)N
CACTVS 3.385Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N
Name:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
ChEMBL: CHEMBL4068062
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).