data_TOA
# 
_chem_comp.id                                    TOA 
_chem_comp.name                                  "3-DEOXY-3-AMINO GLUCOSE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H14 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                         ADG 
_chem_comp.formula_weight                        180.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TOA 
_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 
TOA C1   C1   C 0 1 N N S -2.301 5.445 2.953 0.511  1.564  0.235  C1   TOA 1  
TOA C2   C2   C 0 1 N N R -1.487 4.655 1.931 1.594  0.519  0.514  C2   TOA 2  
TOA C3   C3   C 0 1 N N S -1.384 3.201 2.371 1.231  -0.782 -0.211 C3   TOA 3  
TOA C4   C4   C 0 1 N N S -0.797 3.138 3.776 -0.190 -1.192 0.191  C4   TOA 4  
TOA C5   C5   C 0 1 N N R -1.639 3.983 4.728 -1.137 -0.016 -0.060 C5   TOA 5  
TOA C6   C6   C 0 1 N N N -1.061 4.023 6.129 -2.564 -0.426 0.312  C6   TOA 6  
TOA O1   O1   O 0 1 N Y N -3.589 4.948 3.023 0.412  1.781  -1.173 O1   TOA 7  
TOA O2   O2   O 0 1 N N N -2.115 4.727 0.659 2.854  0.996  0.039  O2   TOA 8  
TOA N3   N3   N 1 1 N N N -0.594 2.406 1.406 2.176  -1.840 0.171  N3   TOA 9  
TOA O4   O4   O 0 1 N N N -0.761 1.789 4.222 -0.608 -2.317 -0.585 O4   TOA 10 
TOA O5   O5   O 0 1 N N N -1.706 5.345 4.253 -0.744 1.103  0.733  O5   TOA 11 
TOA O6   O6   O 0 1 N N N 0.259  4.548 6.131 -3.468 0.623  -0.039 O6   TOA 12 
TOA H1   H1   H 0 1 N N N -2.387 6.465 2.583 0.775  2.499  0.729  H1   TOA 13 
TOA H2   H2   H 0 1 N N N -0.480 5.094 1.881 1.655  0.334  1.586  H2   TOA 14 
TOA H3   H3   H 0 1 N N N -2.405 2.807 2.403 1.275  -0.624 -1.289 H3   TOA 15 
TOA H4   H4   H 0 1 N N N 0.196  3.590 3.802 -0.205 -1.453 1.249  H4   TOA 16 
TOA H5   H5   H 0 1 N N N -2.662 3.583 4.773 -1.102 0.256  -1.114 H5   TOA 17 
TOA H61  1H6  H 0 1 N N N -1.706 4.660 6.720 -2.833 -1.334 -0.228 H61  TOA 18 
TOA H62  2H6  H 0 1 N N N -1.054 3.014 6.564 -2.621 -0.611 1.385  H62  TOA 19 
TOA HO1  HO1  H 0 1 N N N -4.095 5.439 3.658 -0.280 2.444  -1.306 HO1  TOA 20 
TOA HO2  HO2  H 0 1 N N N -2.222 5.782 0.362 3.043  1.813  0.520  HO2  TOA 21 
TOA HN31 1HN3 H 0 0 N N N -1.226 1.790 0.861 2.134  -1.984 1.169  HN31 TOA 22 
TOA HN32 2HN3 H 0 0 N N N -0.102 3.028 0.734 3.112  -1.565 -0.090 HN32 TOA 23 
TOA HN33 3HN3 H 0 0 N N N 0.103  1.819 1.906 1.933  -2.696 -0.303 HN33 TOA 24 
TOA HO4  HO4  H 0 1 N N N -0.285 1.712 5.210 -1.506 -2.534 -0.301 HO4  TOA 25 
TOA HO6  HO6  H 0 1 N N N 0.635  4.579 7.165 -4.353 0.325  0.211  HO6  TOA 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 
TOA C1 C2   SING N N 1  
TOA C1 O1   SING N N 2  
TOA C1 O5   SING N N 3  
TOA C1 H1   SING N N 4  
TOA C2 C3   SING N N 5  
TOA C2 O2   SING N N 6  
TOA C2 H2   SING N N 7  
TOA C3 C4   SING N N 8  
TOA C3 N3   SING N N 9  
TOA C3 H3   SING N N 10 
TOA C4 C5   SING N N 11 
TOA C4 O4   SING N N 12 
TOA C4 H4   SING N N 13 
TOA C5 C6   SING N N 14 
TOA C5 O5   SING N N 15 
TOA C5 H5   SING N N 16 
TOA C6 O6   SING N N 17 
TOA C6 H61  SING N N 18 
TOA C6 H62  SING N N 19 
TOA O1 HO1  SING N N 20 
TOA O2 HO2  SING N N 21 
TOA N3 HN31 SING N N 22 
TOA N3 HN32 SING N N 23 
TOA N3 HN33 SING N N 24 
TOA O4 HO4  SING N N 25 
TOA 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 
TOA SMILES           ACDLabs              10.04 OC1C([NH3+])C(O)C(OC1O)CO                                                                                   
TOA InChI            InChI                1.02b InChI=1/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6+/m1/s1/fC6H14NO5/h7H/q+1 
TOA InChIKey         InChI                1.02b BQCCAEOLPYCBAE-OBIIYFBIDX                                                                                   
TOA SMILES_CANONICAL CACTVS               3.341 [NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O                                                            
TOA SMILES           CACTVS               3.341 [NH3+][CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O                                                                    
TOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[NH3+])O)O                                                         
TOA SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)[NH3+])O)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 
TOA "SYSTEMATIC NAME" ACDLabs              10.04 3-ammonio-3-deoxy-alpha-D-glucopyranose                               
TOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]azanium 
# 
