SEQ2FUN

BioLiP

PDB CCD ID: 68O
Number of entries in BioLiP: 12
Chemical formula: C14 H12 F2 O2
InChI: InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3
InChIKey: MUHZCNPYLSMOCX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(O)c(Oc2ccccc2F)cc1F
ACDLabs 12.01Fc1c(cccc1)Oc2cc(F)c(CC)cc2O
OpenEye OEToolkits 2.0.4CCc1cc(c(cc1F)Oc2ccccc2F)O
Name:5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol
ChEMBL: CHEMBL2178304
ZINC: ZINC000095574586
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).