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BioLiP

PDB CCD ID: TTF
Number of entries in BioLiP: 5
Chemical formula: C8 H5 F3 O2 S
InChI: InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKey: TXBBUSUXYMIVOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(sc1)C(=O)CC(=O)C(F)(F)F
ACDLabs 10.04O=C(c1sccc1)CC(=O)C(F)(F)F
CACTVS 3.341FC(F)(F)C(=O)CC(=O)c1sccc1
Name:4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE;
2-THENOYLTRIFLUOROACETONE
ChEMBL: CHEMBL1236433
DrugBank: DB04795
ZINC: ZINC000100004957
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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