data_TOC
# 
_chem_comp.id                                    TOC 
_chem_comp.name                                  "2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_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                     TOC 
_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                  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 
TOC C1   C1   C 0 1 N N S -10.721 -4.750 -6.739 -0.987 -1.195 0.237  C1   TOC 1  
TOC C2   C2   C 0 1 N N R -9.521  -5.658 -7.028 -1.815 0.048  0.571  C2   TOC 2  
TOC C3   C3   C 0 1 N N N -9.977  -7.020 -7.552 -1.191 1.265  -0.121 C3   TOC 3  
TOC C4   C4   C 0 1 N N S -10.990 -7.608 -6.583 0.289  1.343  0.268  C4   TOC 4  
TOC C5   C5   C 0 1 N N R -12.161 -6.651 -6.443 0.959  0.003  -0.045 C5   TOC 5  
TOC C6   C6   C 0 1 N N N -13.213 -7.187 -5.489 2.445  0.082  0.307  C6   TOC 6  
TOC N2   N2   N 1 1 N N N -8.637  -5.007 -8.047 -3.193 -0.138 0.096  N2   TOC 7  
TOC N6   N6   N 1 1 N N N -13.666 -8.527 -6.001 3.113  -1.159 -0.105 N6   TOC 8  
TOC O1   O1   O 0 1 N Y N -11.268 -4.285 -7.942 -0.959 -1.379 -1.180 O1   TOC 9  
TOC O4   O4   O 0 1 N N N -11.447 -8.869 -7.051 0.926  2.381  -0.480 O4   TOC 10 
TOC O5   O5   O 0 1 N N N -11.690 -5.397 -5.921 0.345  -1.033 0.721  O5   TOC 11 
TOC H1   H1   H 0 1 N N N -10.407 -3.893 -6.111 -1.439 -2.069 0.707  H1   TOC 12 
TOC H2   H2   H 0 1 N N N -8.981  -5.756 -6.073 -1.819 0.204  1.650  H2   TOC 13 
TOC H31  1H3  H 0 1 N N N -9.112  -7.685 -7.695 -1.281 1.156  -1.202 H31  TOC 14 
TOC H32  2H3  H 0 1 N N N -10.468 -6.905 -8.529 -1.703 2.171  0.202  H32  TOC 15 
TOC H4   H4   H 0 1 N N N -10.523 -7.595 -5.588 0.376  1.556  1.333  H4   TOC 16 
TOC H5   H5   H 0 1 N N N -12.590 -6.416 -7.429 0.849  -0.218 -1.106 H5   TOC 17 
TOC H61  1H6  H 0 1 N N N -14.071 -6.497 -5.442 2.557  0.215  1.384  H61  TOC 18 
TOC H62  2H6  H 0 1 N N N -12.786 -7.299 -4.480 2.897  0.928  -0.212 H62  TOC 19 
TOC HN21 1HN2 H 0 0 N N N -7.710  -5.477 -8.150 -3.599 -0.943 0.549  HN21 TOC 20 
TOC HN22 2HN2 H 0 0 N N N -9.105  -4.960 -8.977 -3.738 0.682  0.317  HN22 TOC 21 
TOC HN23 3HN2 H 0 0 N N N -8.464  -4.017 -7.749 -3.188 -0.279 -0.903 HN23 TOC 22 
TOC HN61 1HN6 H 0 0 N N N -14.214 -9.064 -5.298 2.695  -1.942 0.375  HN61 TOC 23 
TOC HN62 2HN6 H 0 0 N N N -14.208 -8.460 -6.885 4.094  -1.107 0.127  HN62 TOC 24 
TOC HN63 3HN6 H 0 0 N N N -12.777 -9.047 -6.247 3.010  -1.282 -1.101 HN63 TOC 25 
TOC HO1  HO1  H 0 1 N N N -12.012 -3.722 -7.762 -0.433 -2.173 -1.348 HO1  TOC 26 
TOC HO4  HO4  H 0 1 N N N -10.702 -9.502 -7.166 0.469  3.204  -0.260 HO4  TOC 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 
TOC C1 C2   SING N N 1  
TOC C1 O1   SING N N 2  
TOC C1 O5   SING N N 3  
TOC C1 H1   SING N N 4  
TOC C2 C3   SING N N 5  
TOC C2 N2   SING N N 6  
TOC C2 H2   SING N N 7  
TOC C3 C4   SING N N 8  
TOC C3 H31  SING N N 9  
TOC C3 H32  SING N N 10 
TOC C4 C5   SING N N 11 
TOC C4 O4   SING N N 12 
TOC C4 H4   SING N N 13 
TOC C5 C6   SING N N 14 
TOC C5 O5   SING N N 15 
TOC C5 H5   SING N N 16 
TOC C6 N6   SING N N 17 
TOC C6 H61  SING N N 18 
TOC C6 H62  SING N N 19 
TOC N2 HN21 SING N N 20 
TOC N2 HN22 SING N N 21 
TOC N2 HN23 SING N N 22 
TOC N6 HN61 SING N N 23 
TOC N6 HN62 SING N N 24 
TOC N6 HN63 SING N N 25 
TOC O1 HO1  SING N N 26 
TOC O4 HO4  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 
TOC SMILES           ACDLabs              10.04 OC1C(OC(O)C([NH3+])C1)C[NH3+]                                                                                 
TOC InChI            InChI                1.02b InChI=1/C6H14N2O3/c7-2-5-4(9)1-3(8)6(10)11-5/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5-,6+/m1/s1/fC6H16N2O3/h7-8H/q+2 
TOC InChIKey         InChI                1.02b CEGXIUROHCNLCL-YKUZNAPQDP                                                                                     
TOC SMILES_CANONICAL CACTVS               3.341 [NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@H]1O                                                                  
TOC SMILES           CACTVS               3.341 [NH3+]C[CH]1O[CH](O)[CH]([NH3+])C[CH]1O                                                                       
TOC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)[NH3+]                                                                
TOC SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(OC(C1O)C[NH3+])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 
TOC "SYSTEMATIC NAME" ACDLabs              10.04 2,6-diammonio-2,3,6-trideoxy-alpha-D-ribo-hexopyranose             
TOC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3R,5S,6R)-6-(azaniumylmethyl)-2,5-dihydroxy-oxan-3-yl]azanium 
# 
