data_GDA
#

_chem_comp.id                                   GDA
_chem_comp.name                                 4-amino-4-deoxy-beta-D-glucopyranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H13 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-amino-4-deoxy-beta-D-glucose; 4-amino-4-deoxy-D-glucose; 4-amino-4-deoxy-glucose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-02-07
_chem_comp.pdbx_modified_date                   2020-07-17
_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  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_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                 PDBE
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  GDA  4-amino-4-deoxy-beta-D-glucose  PDB  ?  
2  GDA  4-amino-4-deoxy-D-glucose       PDB  ?  
3  GDA  4-amino-4-deoxy-glucose         PDB  ?  
#   #
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  R  -3.390  -10.392  6.105  -0.702   1.391   0.268  C1   GDA   1  
GDA  C2   C2   C  0  1  N  N  R  -4.738   -9.856  6.542  -1.602   0.255  -0.227  C2   GDA   2  
GDA  C3   C3   C  0  1  N  N  S  -4.846   -8.356  6.232  -1.027  -1.084   0.247  C3   GDA   3  
GDA  C4   C4   C  0  1  N  N  S  -3.621   -7.597  6.781   0.412  -1.218  -0.261  C4   GDA   4  
GDA  C5   C5   C  0  1  N  N  S  -2.314   -8.246  6.334   1.233  -0.025   0.235  C5   GDA   5  
GDA  C6   C6   C  0  1  N  N  N  -1.063   -7.632  7.024   2.656  -0.121  -0.318  C6   GDA   6  
GDA  N4   N4   N  0  1  N  N  N  -3.661   -6.170  6.363   0.998  -2.465   0.249  N4   GDA   7  
GDA  O2   O2   O  0  1  N  N  N  -5.775  -10.614  5.920  -2.919   0.424   0.301  O2   GDA   8  
GDA  O3   O3   O  0  1  N  N  N  -6.079   -7.856  6.757  -1.819  -2.154  -0.271  O3   GDA   9  
GDA  O5   O5   O  0  1  N  N  N  -2.365   -9.637  6.690   0.627   1.188  -0.215  O5   GDA  10  
GDA  O6   O6   O  0  1  N  N  N   0.109   -8.294  6.535   3.454   0.928   0.236  O6   GDA  11  
GDA  O1   O1   O  0  1  N  Y  N  -3.230  -11.739  6.506  -1.201   2.639  -0.218  O1   GDA  12  
GDA  H1   H1   H  0  1  N  N  N  -3.328  -10.322  5.009  -0.696   1.401   1.358  H1   GDA  13  
GDA  H2   H2   H  0  1  N  N  N  -4.811   -9.977  7.633  -1.641   0.269  -1.316  H2   GDA  14  
GDA  H3   H3   H  0  1  N  N  N  -4.848   -8.239  5.138  -1.035  -1.119   1.337  H3   GDA  15  
GDA  H4   H4   H  0  1  N  N  N  -3.663   -7.640  7.879   0.413  -1.234  -1.351  H4   GDA  16  
GDA  H5   H5   H  0  1  N  N  N  -2.209   -8.133  5.245   1.265  -0.034   1.325  H5   GDA  17  
GDA  H61  H6   H  0  1  N  N  N  -1.004   -6.558  6.793   3.087  -1.086  -0.049  H61  GDA  18  
GDA  H62  H7   H  0  1  N  N  N  -1.137   -7.769  8.113   2.632  -0.024  -1.403  H62  GDA  19  
GDA  H8   H8   H  0  1  N  N  N  -2.861   -5.693  6.727   0.469  -3.267  -0.062  H8   GDA  20  
GDA  H9   H9   H  0  1  N  N  N  -3.656   -6.115  5.365   1.967  -2.545  -0.020  H9   GDA  21  
GDA  HO2  H11  H  0  1  N  Y  N  -6.621  -10.279  6.193  -3.342   1.255   0.043  HO2  GDA  22  
GDA  HO3  H12  H  0  1  N  Y  N  -6.151   -6.928  6.568  -2.746  -2.128   0.005  HO3  GDA  23  
GDA  HO6  H13  H  0  1  N  Y  N   0.879   -7.925  6.952   4.371   0.928  -0.071  HO6  GDA  24  
GDA  HO1  H14  H  0  1  N  Y  N  -2.380  -12.055  6.223  -0.679   3.405   0.058  HO1  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  O2  C2   SING  N  N   1  
GDA  C1  C2   SING  N  N   2  
GDA  C1  O5   SING  N  N   3  
GDA  C3  C2   SING  N  N   4  
GDA  C3  O3   SING  N  N   5  
GDA  C3  C4   SING  N  N   6  
GDA  C5  O5   SING  N  N   7  
GDA  C5  C4   SING  N  N   8  
GDA  C5  C6   SING  N  N   9  
GDA  N4  C4   SING  N  N  10  
GDA  O6  C6   SING  N  N  11  
GDA  C1  O1   SING  N  N  12  
GDA  C1  H1   SING  N  N  13  
GDA  C2  H2   SING  N  N  14  
GDA  C3  H3   SING  N  N  15  
GDA  C4  H4   SING  N  N  16  
GDA  C5  H5   SING  N  N  17  
GDA  C6  H61  SING  N  N  18  
GDA  C6  H62  SING  N  N  19  
GDA  N4  H8   SING  N  N  20  
GDA  N4  H9   SING  N  N  21  
GDA  O2  HO2  SING  N  N  22  
GDA  O3  HO3  SING  N  N  23  
GDA  O6  HO6  SING  N  N  24  
GDA  O1  HO1  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  InChI             InChI                 1.03   "InChI=1S/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                 1.03   BXZVZSSSRTUQJP-VFUOTHLCSA-N  
GDA  SMILES_CANONICAL  CACTVS                3.385  "N[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO"  
GDA  SMILES            CACTVS                3.385  "N[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO"  
GDA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N)O"  
GDA  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C1C(C(C(C(O1)O)O)O)N)O"  
#
_pdbx_chem_comp_identifier.comp_id          GDA
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{R},3~{R},4~{S},5~{S},6~{S})-5-azanyl-6-(hydroxymethyl)oxane-2,3,4-triol"
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
GDA  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
GDA  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
GDA  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
GDA  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GDA  "Create component"          2003-02-07  EBI   
GDA  "Modify descriptor"         2011-06-04  RCSB  
GDA  "Other modification"        2020-07-03  RCSB  
GDA  "Modify name"               2020-07-17  RCSB  
GDA  "Modify synonyms"           2020-07-17  RCSB  
GDA  "Modify internal type"      2020-07-17  RCSB  
GDA  "Modify linking type"       2020-07-17  RCSB  
GDA  "Modify atom id"            2020-07-17  RCSB  
GDA  "Modify component atom id"  2020-07-17  RCSB  
GDA  "Modify leaving atom flag"  2020-07-17  RCSB  
##
