SEQ2FUN

BioLiP

PDB CCD ID: M87
Number of entries in BioLiP: 5
Chemical formula: C18 H18 F N3
InChI: InChI=1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
InChIKey: YXSBPQQVHVXHJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCc2ccc3ccc(nc3c2)N
CACTVS 3.385Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
ACDLabs 12.01Fc1cccc(c1)CCNCc2cc3nc(ccc3cc2)N
Name:7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine
ChEMBL: CHEMBL3139371
ZINC: ZINC000098209156
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).