data_GDA
# 
_chem_comp.id                                    GDA 
_chem_comp.name                                  4-DEOXY-4-AMINO-BETA-D-GLUCOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-07 
_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                        179.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GDA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OCB 
_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 
GDA C1   C1   C 0 1 N N S -3.390 -10.392 6.105  -2.568 1.342  0.044  C1   GDA 1  
GDA C2   C2   C 0 1 N N R -4.738 -9.856  6.542  -1.812 0.590  -1.052 C2   GDA 2  
GDA C3   C3   C 0 1 N N S -4.846 -8.356  6.232  -0.297 0.646  -0.836 C3   GDA 3  
GDA C4   C4   C 0 1 N N S -3.621 -7.597  6.781  0.155  2.097  -0.605 C4   GDA 4  
GDA C5   C5   C 0 1 N N S -2.314 -8.246  6.334  -0.703 2.777  0.479  C5   GDA 5  
GDA C6   C6   C 0 1 N N N -1.063 -7.632  7.024  -0.393 4.265  0.632  C6   GDA 6  
GDA N4   N4   N 0 1 N N N -3.661 -6.170  6.363  1.575  2.110  -0.246 N4   GDA 7  
GDA O2   O2   O 0 1 N N N -5.775 -10.614 5.920  -2.264 -0.759 -1.085 O2   GDA 8  
GDA O3   O3   O 0 1 N N N -6.079 -7.856  6.757  0.355  0.147  -2.006 O3   GDA 9  
GDA O5   O5   O 0 1 N N N -2.365 -9.637  6.690  -2.096 2.686  0.145  O5   GDA 10 
GDA O6   O6   O 0 1 N N N 0.109  -8.294  6.535  -1.235 4.797  1.638  O6   GDA 11 
GDA O1   O1   O 0 1 N Y N ?      ?       ?      -2.539 0.663  1.298  O1   GDA 12 
GDA HA_1 HA_1 H 0 0 N N N -3.462 -11.495 5.965  -3.626 1.394  -0.235 HA_1 GDA 13 
GDA HA   HA   H 0 1 N N N -4.847 -9.964  7.631  -2.044 1.035  -2.027 HA   GDA 14 
GDA HB   HB   H 0 1 N N N -4.849 -8.197  5.144  -0.010 -0.006 -0.001 HB   GDA 15 
GDA HC   HC   H 0 1 N N N -3.662 -7.647  7.879  0.047  2.647  -1.549 HC   GDA 16 
GDA H5   H5   H 0 1 N N N -2.218 -8.083  5.250  -0.544 2.299  1.454  H5   GDA 17 
GDA H6C1 1H6C H 0 0 N N N -1.004 -6.558  6.793  -0.582 4.781  -0.308 H6C1 GDA 18 
GDA H6C2 2H6C H 0 0 N N N -1.137 -7.762  8.114  0.648  4.398  0.924  H6C2 GDA 19 
GDA H4N1 1H4N H 0 0 N N N -4.641 -5.865  6.274  2.153  2.807  -0.660 H4N1 GDA 20 
GDA H4N2 2H4N H 0 0 N N N -3.185 -5.592  7.070  1.943  1.315  0.226  H4N2 GDA 21 
GDA H2   H2   H 0 1 N N N -5.590 -11.580 6.031  -2.139 -1.072 -1.995 H2   GDA 22 
GDA H3   H3   H 0 1 N N N -6.664 -8.615  7.006  0.898  -0.601 -1.717 H3   GDA 23 
GDA H6   H6   H 0 1 N N N -0.019 -9.274  6.588  -2.139 4.803  1.280  H6   GDA 24 
GDA H1   H1   H 0 1 N N N 0.845  -0.336  -0.274 -2.870 1.291  1.958  H1   GDA 25 
# 
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 
GDA C1 C2   SING N N 1  
GDA C1 O5   SING N N 2  
GDA C1 O1   SING N N 3  
GDA C1 HA_1 SING N N 4  
GDA C2 C3   SING N N 5  
GDA C2 O2   SING N N 6  
GDA C2 HA   SING N N 7  
GDA C3 C4   SING N N 8  
GDA C3 O3   SING N N 9  
GDA C3 HB   SING N N 10 
GDA C4 C5   SING N N 11 
GDA C4 N4   SING N N 12 
GDA C4 HC   SING N N 13 
GDA C5 C6   SING N N 14 
GDA C5 O5   SING N N 15 
GDA C5 H5   SING N N 16 
GDA C6 O6   SING N N 17 
GDA C6 H6C1 SING N N 18 
GDA C6 H6C2 SING N N 19 
GDA N4 H4N1 SING N N 20 
GDA N4 H4N2 SING N N 21 
GDA O2 H2   SING N N 22 
GDA O3 H3   SING N N 23 
GDA O6 H6   SING N N 24 
GDA O1 H1   SING N N 25 
# 
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 
GDA SMILES           ACDLabs              10.04 OC1C(N)C(OC(O)C1O)CO                                                                  
GDA InChI            InChI                1.02b InChI=1/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6+/m1/s1 
GDA InChIKey         InChI                1.02b BXZVZSSSRTUQJP-DVKNGEFBBQ                                                             
GDA SMILES_CANONICAL CACTVS               3.341 N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO                                           
GDA SMILES           CACTVS               3.341 N[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO                                                   
GDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N)O                                        
GDA SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)O)N)O                                                              
# 
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 
GDA "SYSTEMATIC NAME" ACDLabs              10.04 4-amino-4-deoxy-alpha-D-glucopyranose                       
GDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S,6S)-5-amino-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
