2TB

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Summary

Name:1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE
Formula:C6 H16 N2 O3
Formal charge:2
Molecular weight:164.203 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diaminium
OpenEye OEToolkits1.5.0[(1R,2S,4R,5S)-5-azaniumyl-2,3,4-trihydroxy-cyclohexyl]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC1C([NH3+])CC(C(O)C1O)[NH3+]
SMILES_CANONICALCACTVS3.341[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O
SMILESCACTVS3.341[NH3+][CH]1C[CH]([NH3+])[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.5.0C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]
SMILESOpenEye OEToolkits1.5.0C1C(C(C(C(C1[NH3+])O)O)O)[NH3+]
InChIInChI1.03InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-
InChIKeyInChI1.03DTFAJAKTSMLKAT-JDCCYXBGSA-P
167518
PDB entries from 2020-08-12