SEQ2FUN

BioLiP

PDB CCD ID: M62
Number of entries in BioLiP: 4
Chemical formula: C16 H14 F N3
InChI: InChI=1S/C16H14FN3/c17-13-2-1-3-14(9-13)19-10-11-4-5-12-6-7-16(18)20-15(12)8-11/h1-9,19H,10H2,(H2,18,20)
InChIKey: UVVDQBVYPPCDJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
ACDLabs 12.01n1c2c(ccc1N)ccc(c2)CNc3cc(ccc3)F
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)N
Name:7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
ChEMBL: CHEMBL4091981
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).