SEQ2FUN

BioLiP

PDB CCD ID: A1BUD
Number of entries in BioLiP: 9
Chemical formula: C17 H16 F N3
InChI: InChI=1S/C17H16FN3/c1-10-5-17(20)21-16-8-14(15(18)7-13(10)16)12-4-2-3-11(6-12)9-19/h2-8H,9,19H2,1H3,(H2,20,21)
InChIKey: OGRNQPGTGYGULL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52NCc1cccc(c1)c1cc2nc(N)cc(C)c2cc1F
OpenEye OEToolkits 3.1.0.0Cc1cc(nc2c1cc(c(c2)c3cccc(c3)CN)F)N
CACTVS 3.385Cc1cc(N)nc2cc(c(F)cc12)c3cccc(CN)c3
Name:(7P)-7-[3-(aminomethyl)phenyl]-6-fluoro-4-methylquinolin-2-amine
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).