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NCW

Summary
Name:(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
Formula:C15 H28 N2 O4 S
Formal charge:0
Formula weight:332.459 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
OpenEye OEToolkits1.5.0(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04S=C(N2C1C(O)C(O)C(O)C2OC1)NCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O
SMILESCACTVS3.341CCCCCCCCNC(=S)N1[CH]2CO[CH]1[CH](O)[CH](O)[CH]2O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@@H]([C@H]([C@@H]2O)O)O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCNC(=S)N1C2COC1C(C(C2O)O)O
InChIInChI1.03InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1
InChIKeyInChI1.03LFSNQOFOMJLHIW-MEBFFEOJSA-N

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PDB entries from 2024-10-16

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