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BioLiP

PDB CCD ID: TLH
Number of entries in BioLiP: 2
Chemical formula: C12 H11 F3 O3 S
InChI: InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,16H,1H2,2-3H3/b6-5+/t11-/m1/s1
InChIKey: GYCDWYUIZVRBIM-MVIFTORASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=CC1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)C=C
OpenEye OEToolkits 1.9.2C/C(=C\[C@@]1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)/C=C
CACTVS 3.385C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)C(=O)C=1C(=O)SC(/C=C(/C=C)C)(C=1O)C
CACTVS 3.385CC(C=C)=C[C]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F
Name:(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one
ChEMBL: CHEMBL4454335
ZINC: ZINC000095920523
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)(download the PDF file).
  • 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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