data_2TB
# 
_chem_comp.id                                    2TB 
_chem_comp.name                                  1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        164.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2TB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2TOB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
2TB C1   C1   C 0 1 N N R -11.557 -0.159 -9.082  -1.227 1.008  0.325  C1   2TB 1  
2TB C2   C2   C 0 1 N N N -12.825 -1.000 -8.882  0.035  1.727  -0.156 C2   2TB 2  
2TB C3   C3   C 0 1 N N S -12.547 -2.497 -8.987  1.271  0.965  0.326  C3   2TB 3  
2TB C4   C4   C 0 1 N N R -11.483 -2.862 -7.961  1.247  -0.456 -0.241 C4   2TB 4  
2TB C5   C5   C 0 1 N N S -10.177 -2.140 -8.302  -0.015 -1.176 0.240  C5   2TB 5  
2TB C6   C6   C 0 1 N N S -10.367 -0.615 -8.223  -1.252 -0.413 -0.241 C6   2TB 6  
2TB N1   N1   N 1 1 N N N -11.834 1.290  -8.801  -2.414 1.740  -0.137 N1   2TB 7  
2TB N3   N3   N 1 1 N N N -13.801 -3.293 -8.782  2.482  1.655  -0.136 N3   2TB 8  
2TB O5   O5   O 0 1 N N N -9.159  -2.557 -7.401  -0.038 -2.503 -0.289 O5   2TB 9  
2TB O4   O4   O 0 1 N N N -11.268 -4.285 -7.942  2.401  -1.168 0.209  O4   2TB 10 
2TB O6   O6   O 0 1 N N N -9.184  0.050  -8.713  -2.430 -1.085 0.208  O6   2TB 11 
2TB H1   H1   H 0 1 N N N -11.215 -0.216 -10.124 -1.228 0.965  1.415  H1   2TB 12 
2TB H21  1H2  H 0 1 N N N -13.575 -0.710 -9.632  0.035  1.770  -1.245 H21  2TB 13 
2TB H22  2H2  H 0 1 N N N -13.266 -0.784 -7.916  0.052  2.739  0.248  H22  2TB 14 
2TB H3   H3   H 0 1 N N N -12.118 -2.785 -9.963  1.270  0.922  1.415  H3   2TB 15 
2TB H4   H4   H 0 1 N N N -11.831 -2.706 -6.927  1.247  -0.413 -1.330 H4   2TB 16 
2TB H5   H5   H 0 1 N N N -9.886  -2.403 -9.329  -0.016 -1.218 1.329  H5   2TB 17 
2TB H6   H6   H 0 1 N N N -10.515 -0.353 -7.166  -1.251 -0.370 -1.330 H6   2TB 18 
2TB HN11 1HN1 H 0 0 N N N -12.536 1.679  -9.472  -2.413 1.779  -1.145 HN11 2TB 19 
2TB HN12 2HN1 H 0 0 N N N -12.174 1.477  -7.828  -2.398 2.677  0.237  HN12 2TB 20 
2TB HN13 3HN1 H 0 0 N N N -10.965 1.847  -8.944  -3.246 1.265  0.181  HN13 2TB 21 
2TB HN31 1HN3 H 0 0 N N N -13.543 -4.288 -8.640  2.499  2.592  0.237  HN31 2TB 22 
2TB HN32 2HN3 H 0 0 N N N -14.368 -2.975 -7.966  3.298  1.153  0.181  HN32 2TB 23 
2TB HN33 3HN3 H 0 0 N N N -14.414 -3.272 -9.640  2.483  1.695  -1.145 HN33 2TB 24 
2TB HO5  HO5  H 0 1 N N N -8.279  -2.243 -7.645  -0.847 -2.920 0.038  HO5  2TB 25 
2TB HO4  HO4  H 0 1 N N N -10.604 -4.512 -7.301  2.347  -2.056 -0.170 HO4  2TB 26 
2TB HO6  HO6  H 0 1 N N N -8.448  -0.231 -8.182  -2.406 -1.975 -0.170 HO6  2TB 27 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
2TB C1 C2   SING N N 1  
2TB C1 C6   SING N N 2  
2TB C1 N1   SING N N 3  
2TB C1 H1   SING N N 4  
2TB C2 C3   SING N N 5  
2TB C2 H21  SING N N 6  
2TB C2 H22  SING N N 7  
2TB C3 C4   SING N N 8  
2TB C3 N3   SING N N 9  
2TB C3 H3   SING N N 10 
2TB C4 C5   SING N N 11 
2TB C4 O4   SING N N 12 
2TB C4 H4   SING N N 13 
2TB C5 C6   SING N N 14 
2TB C5 O5   SING N N 15 
2TB C5 H5   SING N N 16 
2TB C6 O6   SING N N 17 
2TB C6 H6   SING N N 18 
2TB N1 HN11 SING N N 19 
2TB N1 HN12 SING N N 20 
2TB N1 HN13 SING N N 21 
2TB N3 HN31 SING N N 22 
2TB N3 HN32 SING N N 23 
2TB N3 HN33 SING N N 24 
2TB O5 HO5  SING N N 25 
2TB O4 HO4  SING N N 26 
2TB O6 HO6  SING N N 27 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
2TB SMILES           ACDLabs              10.04 OC1C([NH3+])CC(C(O)C1O)[NH3+]                                                                            
2TB InChI            InChI                1.02b InChI=1/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-/fC6H16N2O3/h7-8H/q+2 
2TB InChIKey         InChI                1.02b DTFAJAKTSMLKAT-VZXCANGRDI                                                                                
2TB SMILES_CANONICAL CACTVS               3.341 [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O                                                      
2TB SMILES           CACTVS               3.341 [NH3+][CH]1C[CH]([NH3+])[CH](O)[CH](O)[CH]1O                                                             
2TB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]                                                        
2TB SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(C1[NH3+])O)O)O)[NH3+]                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
2TB "SYSTEMATIC NAME" ACDLabs              10.04 (1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diaminium     
2TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(1R,2S,4R,5S)-5-azaniumyl-2,3,4-trihydroxy-cyclohexyl]azanium 
# 
