SEQ2FUN

BioLiP

PDB CCD ID: A1BUF
Number of entries in BioLiP: 9
Chemical formula: C17 H16 F N3 O
InChI: InChI=1S/C17H16FN3O/c1-9-4-17(20)21-15-7-13(14(18)6-12(9)15)11-3-2-10(8-19)5-16(11)22/h2-7,22H,8,19H2,1H3,(H2,20,21)
InChIKey: HSYNPKNGWVSVIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CN)F)N
CACTVS 3.385Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CN)cc3O
ACDLabs 14.52NCc1ccc(c2cc3nc(N)cc(C)c3cc2F)c(O)c1
Name:(2M)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol
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).