SEQ2FUN

BioLiP

PDB CCD ID: ZO1
Number of entries in BioLiP: 0
Chemical formula: C8 H5 F3 O2
InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(c1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(C=O)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C(=O)O
Name:3-(trifluoromethyl)benzaldehyde
ChEMBL: CHEMBL4561632
ZINC: ZINC000000164958
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).