SEQ2FUN

BioLiP

PDB CCD ID: HZH
Number of entries in BioLiP: 2
Chemical formula: C11 H11 F3 O S
InChI: InChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey: UJAGOKUXPHIFEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCSCC(=O)C(F)(F)F
ACDLabs 10.04
CACTVS 3.341		FC(F)(F)C(=O)CSCCc1ccccc1
Name:1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one;
3-phenethylthio-1,1,1-trifluoropropan-2-one, PETFP
ChEMBL: CHEMBL460809
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).