SEQ2FUN

BioLiP

PDB CCD ID: 8F1
Number of entries in BioLiP: 4
Chemical formula: C21 H22 N4 O
InChI: InChI=1S/C21H22N4O/c1-14-7-21(23)25-20-11-16(3-4-19(14)20)13-26-18-9-15(5-6-24-2)8-17(10-18)12-22/h3-4,7-11,24H,5-6,13H2,1-2H3,(H2,23,25)
InChIKey: QKCPYJJSYKWGHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CCNC)N
CACTVS 3.385CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
Name:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile
ChEMBL: CHEMBL4099944
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).