data_TOB
# 
_chem_comp.id                                    TOB 
_chem_comp.name                                  1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H16 N2 O2" 
_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                        148.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TOB 
_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        1TOB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TOB C1   C1   C 0 1 N N R -5.527 4.668 1.600  0.450  -1.242 0.308  C1   TOB 1  
TOB C2   C2   C 0 1 N N N -6.554 5.426 0.770  -1.009 -1.264 -0.154 C2   TOB 2  
TOB C3   C3   C 0 1 N N S -7.322 6.417 1.645  -1.728 -0.020 0.369  C3   TOB 3  
TOB C4   C4   C 0 1 N N N -6.348 7.412 2.272  -1.040 1.234  -0.175 C4   TOB 4  
TOB C5   C5   C 0 1 N N S -5.303 6.667 3.104  0.418  1.256  0.288  C5   TOB 5  
TOB C6   C6   C 0 1 N N S -4.559 5.657 2.231  1.138  0.012  -0.235 C6   TOB 6  
TOB N1   N1   N 1 1 N N N -4.758 3.731 0.752  1.141  -2.437 -0.194 N1   TOB 7  
TOB N3   N3   N 1 1 N N N -8.377 7.088 0.842  -3.129 -0.041 -0.075 N3   TOB 8  
TOB O5   O5   O 0 1 N N N -4.382 7.594 3.663  1.061  2.427  -0.220 O5   TOB 9  
TOB O6   O6   O 0 1 N N N -3.589 4.948 3.023  2.500  0.032  0.196  O6   TOB 10 
TOB H1   H1   H 0 1 N N N -6.021 4.089 2.386  0.485  -1.233 1.398  H1   TOB 11 
TOB H21  1H2  H 0 1 N N N -5.930 5.983 0.049  -1.499 -2.157 0.233  H21  TOB 12 
TOB H22  2H2  H 0 1 N N N -7.242 4.721 0.282  -1.044 -1.274 -1.243 H22  TOB 13 
TOB H3   H3   H 0 1 N N N -7.849 5.870 2.440  -1.693 -0.010 1.458  H3   TOB 14 
TOB H41  1H4  H 0 1 N N N -5.840 7.935 1.455  -1.076 1.225  -1.264 H41  TOB 15 
TOB H42  2H4  H 0 1 N N N -6.874 8.194 2.866  -1.553 2.121  0.198  H42  TOB 16 
TOB H5   H5   H 0 1 N N N -5.807 6.118 3.899  0.454  1.266  1.377  H5   TOB 17 
TOB H6   H6   H 0 1 N N N -4.068 6.214 1.419  1.102  0.002  -1.325 H6   TOB 18 
TOB HN11 1HN1 H 0 0 N N N -5.313 2.864 0.633  1.108  -2.446 -1.202 HN11 TOB 19 
TOB HN12 2HN1 H 0 0 N N N -4.520 4.134 -0.175 2.103  -2.422 0.111  HN12 TOB 20 
TOB HN13 3HN1 H 0 0 N N N -3.876 3.491 1.246  0.687  -3.264 0.165  HN13 TOB 21 
TOB HN31 1HN3 H 0 0 N N N -8.010 7.355 -0.093 -3.583 -0.868 0.284  HN31 TOB 22 
TOB HN32 2HN3 H 0 0 N N N -9.170 6.421 0.738  -3.162 -0.050 -1.083 HN32 TOB 23 
TOB HN33 3HN3 H 0 0 N N N -8.705 7.935 1.345  -3.603 0.780  0.270  HN33 TOB 24 
TOB HO5  HO5  H 0 1 N N N -3.632 7.074 4.276  0.578  3.187  0.133  HO5  TOB 25 
TOB HO6  HO6  H 0 1 N N N -2.984 5.565 3.417  2.896  0.836  -0.167 HO6  TOB 26 
# 
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 
TOB C1 C2   SING N N 1  
TOB C1 C6   SING N N 2  
TOB C1 N1   SING N N 3  
TOB C1 H1   SING N N 4  
TOB C2 C3   SING N N 5  
TOB C2 H21  SING N N 6  
TOB C2 H22  SING N N 7  
TOB C3 C4   SING N N 8  
TOB C3 N3   SING N N 9  
TOB C3 H3   SING N N 10 
TOB C4 C5   SING N N 11 
TOB C4 H41  SING N N 12 
TOB C4 H42  SING N N 13 
TOB C5 C6   SING N N 14 
TOB C5 O5   SING N N 15 
TOB C5 H5   SING N N 16 
TOB C6 O6   SING N N 17 
TOB C6 H6   SING N N 18 
TOB N1 HN11 SING N N 19 
TOB N1 HN12 SING N N 20 
TOB N1 HN13 SING N N 21 
TOB N3 HN31 SING N N 22 
TOB N3 HN32 SING N N 23 
TOB N3 HN33 SING N N 24 
TOB O5 HO5  SING N N 25 
TOB O6 HO6  SING N N 26 
# 
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 
TOB SMILES           ACDLabs              10.04 OC1CC([NH3+])CC([NH3+])C1O                                                                                 
TOB InChI            InChI                1.02b InChI=1/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5-,6-/m0/s1/fC6H16N2O2/h7-8H/q+2 
TOB InChIKey         InChI                1.02b QOLDZWBHLDQIJR-TVPDZCMNDV                                                                                  
TOB SMILES_CANONICAL CACTVS               3.341 [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1                                                             
TOB SMILES           CACTVS               3.341 [NH3+][CH]1C[CH]([NH3+])[CH](O)[CH](O)C1                                                                   
TOB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O)[NH3+]                                                            
TOB SMILES           "OpenEye OEToolkits" 1.5.0 C1C(CC(C(C1[NH3+])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 
TOB "SYSTEMATIC NAME" ACDLabs              10.04 (1S,3R,4S,5S)-4,5-dihydroxycyclohexane-1,3-diaminium        
TOB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(1R,2S,3S,5S)-5-azaniumyl-2,3-dihydroxy-cyclohexyl]azanium 
# 
