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VND

Summary
Name:(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:C11 H23 N O5
Formal charge:0
Formula weight:249.304 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits2.0.7(1~{S},2~{S},3~{R},4~{S},5~{S})-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(C1CC(C(C(C1O)O)O)(CO)O)CCCC
InChIInChI1.03InChI=1S/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1
InChIKeyInChI1.03OSBGPDPUURWCPT-HHKYUTTNSA-N
SMILES_CANONICALCACTVS3.385CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
SMILESCACTVS3.385CCCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O)O)(CO)O
SMILESOpenEye OEToolkits2.0.7CCCCNC1CC(C(C(C1O)O)O)(CO)O

222415

PDB entries from 2024-07-10

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