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SummaryGeometryRelated PDB entries

K3U

Summary
Name:S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
Formula:C19 H17 F3 O2 S
Formal charge:0
Formula weight:366.397 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
OpenEye OEToolkits2.0.6~{S}-phenacyl (2~{R})-4,4,4-tris(fluoranyl)-2-(phenylmethyl)butanethioate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
InChIInChI1.03InChI=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
InChIKeyInChI1.03CADIQQIULRUWPM-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
SMILESCACTVS3.385FC(F)(F)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CC(CC(F)(F)F)C(=O)SCC(=O)c2ccccc2

218853

PDB entries from 2024-04-24

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