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2OZ

Summary
Name:(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
Formula:C13 H17 F N2 O4 S
Formal charge:0
Formula weight:316.348 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
OpenEye OEToolkits1.7.6(2R,3S,4R,5S)-N-(4-fluorophenyl)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)piperidine-1-carbothioamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01S=C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO
InChIInChI1.03InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1
InChIKeyInChI1.03WPBCEOLJVINCLL-NOOOWODRSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc2ccc(F)cc2
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1C(=S)Nc2ccc(F)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1NC(=S)N2C[C@@H]([C@H]([C@H]([C@H]2CO)O)O)O)F
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1NC(=S)N2CC(C(C(C2CO)O)O)O)F

223532

PDB entries from 2024-08-07

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