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BioLiP

PDB CCD ID: K2P
Number of entries in BioLiP: 4
Chemical formula: C8 H5 F3 O3
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey: JMYSPFGUBNENSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccc(c(c1)OC(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)OC(F)(F)F
CACTVS 3.385OC(=O)c1ccccc1OC(F)(F)F
Name:2-(trifluoromethoxy)benzoic acid
ZINC: ZINC000000167135
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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