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BioLiP

PDB CCD ID: K3U
Number of entries in BioLiP: 7
Chemical formula: C19 H17 F3 O2 S
InChI: InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
InChIKey: CADIQQIULRUWPM-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
ACDLabs 12.01O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
CACTVS 3.385FC(F)(F)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
CACTVS 3.385FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
Name:S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
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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