SEQ2FUN

BioLiP

PDB CCD ID: 3AE
Number of entries in BioLiP: 5
Chemical formula: C8 H5 F3 O2
InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: SWKPKONEIZGROQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccc(C(=O)O)cc1
CACTVS 3.385OC(=O)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)O)C(F)(F)F
Name:4-(trifluoromethyl)benzoic acid
ChEMBL: CHEMBL443234
ZINC: ZINC000006661362
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).