data_NED
# 
_chem_comp.id                                    NED 
_chem_comp.name                                  2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H16 N2 O4" 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      IDG 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        180.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NED 
_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        ? 
_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 
NED C1   C1   C 0 1 N N S 4.286 0.640  2.920 -0.711 -1.221 0.481  C1   NED 1  
NED O1   O1   O 0 1 N Y N 4.007 -0.388 2.013 -1.205 -2.515 0.129  O1   NED 2  
NED C2   C2   C 0 1 N N R 5.740 0.515  3.395 -1.724 -0.157 0.053  C2   NED 3  
NED N2   N2   N 1 1 N N N 5.991 -0.855 3.915 -1.901 -0.205 -1.405 N2   NED 4  
NED C3   C3   C 0 1 N N R 6.066 1.586  4.441 -1.201 1.224  0.463  C3   NED 5  
NED O3   O3   O 0 1 N N N 6.121 2.862  3.817 -1.164 1.318  1.889  O3   NED 6  
NED C4   C4   C 0 1 N N S 5.018 1.605  5.558 0.211  1.401  -0.106 C4   NED 7  
NED O4   O4   O 0 1 N N N 5.107 0.420  6.339 0.149  1.448  -1.533 O4   NED 8  
NED C5   C5   C 0 1 N N S 3.623 1.725  4.951 1.078  0.220  0.335  C5   NED 9  
NED O5   O5   O 0 1 N N N 3.399 0.639  4.031 0.534  -0.995 -0.177 O5   NED 10 
NED C6   C6   C 0 1 N N N 2.514 1.697  5.988 2.500  0.406  -0.199 C6   NED 11 
NED N6   N6   N 1 1 N N N 1.225 2.164  5.431 3.335  -0.726 0.226  N6   NED 12 
NED H1   H1   H 0 1 N N N 4.088 1.587  2.400 -0.565 -1.170 1.560  H1   NED 13 
NED HO1  HO1  H 0 1 N N N 3.107 -0.310 1.719 -0.542 -3.156 0.419  HO1  NED 14 
NED H2   H2   H 0 1 N N N 6.383 0.676  2.524 -2.679 -0.346 0.543  H2   NED 15 
NED H21  1H2  H 0 1 N N N 5.681 -1.541 3.190 -2.239 -1.117 -1.673 H21  NED 16 
NED H22  2H2  H 0 1 N N N 7.005 -1.010 4.082 -2.570 0.497  -1.685 H22  NED 17 
NED H23  3H2  H 0 1 N N N 5.465 -1.022 4.799 -1.017 -0.027 -1.857 H23  NED 18 
NED H3   H3   H 0 1 N N N 7.049 1.357  4.869 -1.857 1.997  0.063  H3   NED 19 
NED HO3  HO3  H 0 1 N N N 6.121 3.574  4.466 -0.830 2.201  2.102  HO3  NED 20 
NED H4   H4   H 0 1 N N N 5.156 2.499  6.180 0.642  2.329  0.270  H4   NED 21 
NED HO4  HO4  H 0 1 N N N 5.909 0.432  6.872 -0.411 2.201  -1.764 HO4  NED 22 
NED H5   H5   H 0 1 N N N 3.625 2.681  4.414 1.103  0.176  1.424  H5   NED 23 
NED H61  1H6  H 0 1 N N N 2.376 0.674  6.362 2.917  1.333  0.193  H61  NED 24 
NED H62  2H6  H 0 1 N N N 2.782 2.347  6.835 2.476  0.451  -1.288 H62  NED 25 
NED HN61 1HN6 H 0 0 N N N 0.904 1.471  4.722 3.357  -0.767 1.234  HN61 NED 26 
NED HN62 2HN6 H 0 0 N N N 0.494 2.257  6.173 4.272  -0.603 -0.126 HN62 NED 27 
NED H63  3H6  H 0 1 N N N 1.341 3.089  4.968 2.948  -1.584 -0.138 H63  NED 28 
# 
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 
NED C1 O1   SING N N 1  
NED C1 C2   SING N N 2  
NED C1 O5   SING N N 3  
NED C1 H1   SING N N 4  
NED O1 HO1  SING N N 5  
NED C2 N2   SING N N 6  
NED C2 C3   SING N N 7  
NED C2 H2   SING N N 8  
NED N2 H21  SING N N 9  
NED N2 H22  SING N N 10 
NED N2 H23  SING N N 11 
NED C3 O3   SING N N 12 
NED C3 C4   SING N N 13 
NED C3 H3   SING N N 14 
NED O3 HO3  SING N N 15 
NED C4 O4   SING N N 16 
NED C4 C5   SING N N 17 
NED C4 H4   SING N N 18 
NED O4 HO4  SING N N 19 
NED C5 O5   SING N N 20 
NED C5 C6   SING N N 21 
NED C5 H5   SING N N 22 
NED C6 N6   SING N N 23 
NED C6 H61  SING N N 24 
NED C6 H62  SING N N 25 
NED N6 HN61 SING N N 26 
NED N6 HN62 SING N N 27 
NED N6 H63  SING N N 28 
# 
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 
NED SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1[NH3+])C[NH3+]                                                                                    
NED InChI            InChI                1.02b InChI=1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5+,6-/m0/s1/fC6H16N2O4/h7-8H/q+2 
NED InChIKey         InChI                1.02b SQTHUUHOUPJYLK-QFMCUJGMDC                                                                                         
NED SMILES_CANONICAL CACTVS               3.341 [NH3+]C[C@@H]1O[C@H](O)[C@H]([NH3+])[C@@H](O)[C@@H]1O                                                             
NED SMILES           CACTVS               3.341 [NH3+]C[CH]1O[CH](O)[CH]([NH3+])[CH](O)[CH]1O                                                                     
NED SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[NH3+])O)O)[NH3+]                                                           
NED SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)[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 
NED "SYSTEMATIC NAME" ACDLabs              10.04 2,6-diammonio-2,6-dideoxy-beta-L-idopyranose                             
NED "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3R,4R,5S,6S)-6-(azaniumylmethyl)-2,4,5-trihydroxy-oxan-3-yl]azanium 
# 
