SEQ2FUN

BioLiP

PDB CCD ID: M4F
Number of entries in BioLiP: 1
Chemical formula: C8 H5 F3 O3
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)O)OC(F)(F)F
CACTVS 3.385OC(=O)c1ccc(OC(F)(F)F)cc1
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)C(=O)O
Name:4-(trifluoromethoxy)benzoic acid
ChEMBL: CHEMBL316498
ZINC: ZINC000000120453
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).