SEQ2FUN

BioLiP

PDB CCD ID: JA3
Number of entries in BioLiP: 8
Chemical formula: C13 H11 F2 N O2
InChI: InChI=1S/C13H11F2NO2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3
InChIKey: BJEMGBNLIALWCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc2ncccc2Oc1cc(F)c(cc1O)CC
CACTVS 3.385CCc1cc(O)c(Oc2cccnc2F)cc1F
OpenEye OEToolkits 1.7.6CCc1cc(c(cc1F)Oc2cccnc2F)O
Name:5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol
ChEMBL: CHEMBL2178291
ZINC: ZINC000043200327
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).