SEQ2FUN

BioLiP

PDB CCD ID: A1BU3
Number of entries in BioLiP: 5
Chemical formula: C21 H22 F N3 O
InChI: InChI=1S/C21H22FN3O/c1-12-6-21(24)25-19-9-17(18(22)8-16(12)19)14-4-5-20(15(7-14)10-23)26-11-13-2-3-13/h4-9,13H,2-3,10-11,23H2,1H3,(H2,24,25)
InChIKey: RZKMSTBKXJRLJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(nc2c1cc(c(c2)c3ccc(c(c3)CN)OCC4CC4)F)N
CACTVS 3.385Cc1cc(N)nc2cc(c(F)cc12)c3ccc(OCC4CC4)c(CN)c3
ACDLabs 14.52NCc1cc(ccc1OCC1CC1)c1cc2nc(N)cc(C)c2cc1F
Name:(7P)-7-[3-(aminomethyl)-4-(cyclopropylmethoxy)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).