data_ADG
# 
_chem_comp.id                                    ADG 
_chem_comp.name                                  O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE 
_chem_comp.type                                  D-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                   OBS 
_chem_comp.pdbx_replaced_by                      TOA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        180.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ADG 
_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        1AUF 
_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 
ADG C5  C5  C 0 1 N N R -3.411 -4.457 -0.452 -1.137 -0.016 -0.060 C5  ADG 1  
ADG O   O   O 0 1 N N N -2.311 -4.975 0.301  -0.744 1.103  0.733  O   ADG 2  
ADG C1  C1  C 0 1 N N S -1.042 -4.979 -0.287 0.511  1.564  0.235  C1  ADG 3  
ADG O1  O1  O 0 1 N Y N -0.506 -3.665 -0.291 0.412  1.781  -1.173 O1  ADG 4  
ADG C2  C2  C 0 1 N N R -1.037 -5.576 -1.723 1.594  0.519  0.514  C2  ADG 5  
ADG O2  O2  O 0 1 N N N 0.129  -5.273 -2.458 2.854  0.996  0.039  O2  ADG 6  
ADG C3  C3  C 0 1 N N S -2.226 -5.106 -2.551 1.231  -0.782 -0.211 C3  ADG 7  
ADG N3  N3  N 1 1 N N N -2.414 -6.046 -3.763 2.176  -1.840 0.171  N3  ADG 8  
ADG C4  C4  C 0 1 N N S -3.517 -5.278 -1.766 -0.190 -1.192 0.191  C4  ADG 9  
ADG O4  O4  O 0 1 N N N -4.647 -5.003 -2.585 -0.608 -2.317 -0.585 O4  ADG 10 
ADG C6  C6  C 0 1 N N N -4.689 -4.519 0.418  -2.564 -0.426 0.312  C6  ADG 11 
ADG O6  O6  O 0 1 N N N -5.766 -3.894 -0.279 -3.468 0.623  -0.039 O6  ADG 12 
ADG H5  H5  H 0 1 N N N -3.226 -3.392 -0.694 -1.102 0.256  -1.114 H5  ADG 13 
ADG H1  H1  H 0 1 N N N -0.441 -5.637 0.347  0.775  2.499  0.729  H1  ADG 14 
ADG HO1 HO1 H 0 1 N N N 0.356  -3.667 -0.690 -0.280 2.444  -1.306 HO1 ADG 15 
ADG H2  H2  H 0 1 N N N -1.128 -6.673 -1.612 1.655  0.334  1.586  H2  ADG 16 
ADG HO2 HO2 H 0 1 N N N 0.854  -5.812 -2.076 3.043  1.813  0.520  HO2 ADG 17 
ADG H3  H3  H 0 1 N N N -2.086 -4.089 -2.935 1.275  -0.624 -1.289 H3  ADG 18 
ADG H31 1H3 H 0 1 N N N -2.395 -7.009 -3.458 2.134  -1.984 1.169  H31 ADG 19 
ADG H32 2H3 H 0 1 N N N -3.318 -5.912 -4.206 3.112  -1.565 -0.090 H32 ADG 20 
ADG H33 3H3 H 0 1 N N N -1.704 -5.975 -4.480 1.933  -2.696 -0.303 H33 ADG 21 
ADG H4  H4  H 0 1 N N N -3.584 -6.343 -1.463 -0.205 -1.453 1.249  H4  ADG 22 
ADG HO4 HO4 H 0 1 N N N -5.318 -4.632 -1.977 -1.506 -2.534 -0.301 HO4 ADG 23 
ADG H61 1H6 H 0 1 N N N -4.521 -4.011 1.383  -2.833 -1.334 -0.228 H61 ADG 24 
ADG H62 2H6 H 0 1 N N N -4.933 -5.575 0.637  -2.621 -0.611 1.385  H62 ADG 25 
ADG H6  H6  H 0 1 N N N -6.610 -4.310 0.005  -4.353 0.325  0.211  H6  ADG 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 
ADG C5 O   SING N N 1  
ADG C5 C4  SING N N 2  
ADG C5 C6  SING N N 3  
ADG C5 H5  SING N N 4  
ADG O  C1  SING N N 5  
ADG C1 O1  SING N N 6  
ADG C1 C2  SING N N 7  
ADG C1 H1  SING N N 8  
ADG O1 HO1 SING N N 9  
ADG C2 O2  SING N N 10 
ADG C2 C3  SING N N 11 
ADG C2 H2  SING N N 12 
ADG O2 HO2 SING N N 13 
ADG C3 N3  SING N N 14 
ADG C3 C4  SING N N 15 
ADG C3 H3  SING N N 16 
ADG N3 H31 SING N N 17 
ADG N3 H32 SING N N 18 
ADG N3 H33 SING N N 19 
ADG C4 O4  SING N N 20 
ADG C4 H4  SING N N 21 
ADG O4 HO4 SING N N 22 
ADG C6 O6  SING N N 23 
ADG C6 H61 SING N N 24 
ADG C6 H62 SING N N 25 
ADG O6 H6  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 
ADG SMILES           ACDLabs              10.04 OC1C([NH3+])C(O)C(OC1O)CO                                                                                   
ADG 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 
ADG InChIKey         InChI                1.02b BQCCAEOLPYCBAE-OBIIYFBIDX                                                                                   
ADG SMILES_CANONICAL CACTVS               3.341 [NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O                                                            
ADG SMILES           CACTVS               3.341 [NH3+][CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O                                                                    
ADG 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                                                         
ADG 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 
ADG "SYSTEMATIC NAME" ACDLabs              10.04 3-ammonio-3-deoxy-alpha-D-glucopyranose                               
ADG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]azanium 
# 
