SEQ2FUN

BioLiP

PDB CCD ID: 9P4
Number of entries in BioLiP: 4
Chemical formula: C18 H19 F N4
InChI: InChI=1S/C18H19FN4/c19-16-8-13(11-22-12-16)2-1-7-21-10-14-3-4-15-5-6-18(20)23-17(15)9-14/h3-6,8-9,11-12,21H,1-2,7,10H2,(H2,20,23)
InChIKey: GIUCGMWNASMMOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
ACDLabs 12.01Fc1cncc(c1)CCCNCc2cc3nc(ccc3cc2)N
OpenEye OEToolkits 2.0.6c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F
Name:7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
ChEMBL: CHEMBL4070784
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).