data_NGR
# 
_chem_comp.id                                    NGR 
_chem_comp.name                                  3-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-29 
_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                        342.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NGR 
_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        2NGR 
_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 
NGR O2   O2   O 0 1 N N N -16.136 -6.472 -3.240 -1.695 3.069  0.190  O2   NGR 1  
NGR C1   C1   C 0 1 N N R -18.050 -6.219 -4.756 -1.047 0.948  -0.773 C1   NGR 2  
NGR OA   OA   O 0 1 N N N -18.761 -5.586 -3.675 -0.287 0.655  0.402  OA   NGR 3  
NGR C2   C2   C 0 1 N N R -16.494 -6.075 -4.557 -2.207 1.878  -0.411 C2   NGR 4  
NGR C3   C3   C 0 1 N N S -16.025 -4.585 -4.833 -3.135 1.164  0.576  C3   NGR 5  
NGR O3   O3   O 0 1 N N N -14.604 -4.531 -4.788 -4.260 1.997  0.863  O3   NGR 6  
NGR C4   C4   C 0 1 N N S -16.512 -4.056 -6.236 -3.616 -0.149 -0.049 C4   NGR 7  
NGR O4   O4   O 0 1 N N N -16.171 -2.679 -6.364 -4.424 -0.858 0.891  O4   NGR 8  
NGR C5   C5   C 0 1 N N R -18.075 -4.239 -6.383 -2.401 -1.001 -0.425 C5   NGR 9  
NGR O5   O5   O 0 1 N N N -18.447 -5.660 -6.081 -1.564 -0.266 -1.321 O5   NGR 10 
NGR C6   C6   C 0 1 N N N -18.600 -3.922 -7.792 -2.871 -2.288 -1.105 C6   NGR 11 
NGR O6   O6   O 0 1 N N N -18.518 -4.910 -8.808 -1.750 -3.146 -1.328 O6   NGR 12 
NGR C11  C11  C 0 1 N N S -22.451 -5.418 -2.560 2.671  -1.567 1.047  C11  NGR 13 
NGR O11  O11  O 0 1 N N N -23.203 -5.904 -3.662 2.628  -2.345 -0.151 O11  NGR 14 
NGR HO11 HO11 H 0 0 N N N -24.111 -6.013 -3.403 3.466  -2.773 -0.372 HO11 NGR 15 
NGR C12  C12  C 0 1 N N R -21.076 -4.902 -3.126 1.298  -0.938 1.297  C12  NGR 16 
NGR O12  O12  O 0 1 N N N -21.224 -4.129 -4.312 0.309  -1.967 1.378  O12  NGR 17 
NGR HO12 HO12 H 0 0 N N N -21.257 -3.207 -4.087 0.418  -2.558 2.135  HO12 NGR 18 
NGR C13  C13  C 0 1 N N S -20.068 -6.121 -3.300 0.960  0.008  0.141  C13  NGR 19 
NGR C14  C14  C 0 1 N N R -19.931 -6.987 -1.981 2.067  1.059  0.015  C14  NGR 20 
NGR O14  O14  O 0 1 N N N -19.068 -8.098 -2.207 1.799  1.903  -1.106 O14  NGR 21 
NGR HO14 HO14 H 0 0 N N N -18.876 -8.167 -3.135 2.461  2.594  -1.245 HO14 NGR 22 
NGR C15  C15  C 0 1 N N R -21.369 -7.449 -1.528 3.410  0.354  -0.185 C15  NGR 23 
NGR O15  O15  O 0 1 N N N -22.294 -6.293 -1.367 3.649  -0.534 0.910  O15  NGR 24 
NGR C16  C16  C 0 1 N N N -21.264 -8.323 -0.272 4.529  1.395  -0.251 C16  NGR 25 
NGR O16  O16  O 0 1 N N N -20.358 -7.816 0.706  5.766  0.747  -0.554 O16  NGR 26 
NGR HO16 HO16 H 0 0 N N N -19.500 -7.703 0.315  6.521  1.348  -0.612 HO16 NGR 27 
NGR H1   H1   H 0 1 N N N -18.319 -7.286 -4.743 -0.406 1.435  -1.508 H1   NGR 28 
NGR H2   H2   H 0 1 N N N -15.986 -6.731 -5.279 -2.763 2.135  -1.313 H2   NGR 29 
NGR H3   H3   H 0 1 N N N -16.471 -3.944 -4.058 -2.593 0.953  1.498  H3   NGR 30 
NGR HO2  HO2  H 0 1 N N N -16.056 -7.418 -3.205 -1.095 3.570  -0.379 HO2  NGR 31 
NGR HO3  HO3  H 0 1 N N N -14.259 -4.519 -5.673 -4.029 2.850  1.256  HO3  NGR 32 
NGR H4   H4   H 0 1 N N N -16.017 -4.635 -7.030 -4.201 0.067  -0.943 H4   NGR 33 
NGR HO4  HO4  H 0 1 N N N -16.095 -2.290 -5.501 -5.211 -0.374 1.178  HO4  NGR 34 
NGR H5   H5   H 0 1 N N N -18.528 -3.529 -5.676 -1.839 -1.250 0.475  H5   NGR 35 
NGR H6   H6   H 0 1 N N N -19.668 -3.687 -7.677 -3.594 -2.794 -0.466 H6   NGR 36 
NGR H6A  H6A  H 0 1 N N N -17.935 -3.121 -8.148 -3.338 -2.045 -2.060 H6A  NGR 37 
NGR HO6  HO6  H 0 1 N N N -18.500 -4.489 -9.659 -1.974 -3.983 -1.758 HO6  NGR 38 
NGR H11  H11  H 0 1 N N N -23.052 -4.612 -2.114 2.936  -2.208 1.888  H11  NGR 39 
NGR H12  H12  H 0 1 N N N -20.642 -4.208 -2.391 1.319  -0.379 2.233  H12  NGR 40 
NGR H13  H13  H 0 1 N N N -20.464 -6.788 -4.081 0.889  -0.561 -0.786 H13  NGR 41 
NGR H14  H14  H 0 1 N N N -19.482 -6.386 -1.176 2.102  1.661  0.924  H14  NGR 42 
NGR H15  H15  H 0 1 N N N -21.814 -8.068 -2.321 3.387  -0.215 -1.115 H15  NGR 43 
NGR H16  H16  H 0 1 N N N -22.262 -8.383 0.186  4.301  2.124  -1.028 H16  NGR 44 
NGR H16A H16A H 0 0 N N N -20.880 -9.303 -0.591 4.611  1.902  0.710  H16A NGR 45 
# 
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 
NGR O2  C2   SING N N 1  
NGR O2  HO2  SING N N 2  
NGR C1  OA   SING N N 3  
NGR C1  C2   SING N N 4  
NGR C1  O5   SING N N 5  
NGR C1  H1   SING N N 6  
NGR OA  C13  SING N N 7  
NGR C2  C3   SING N N 8  
NGR C2  H2   SING N N 9  
NGR C3  O3   SING N N 10 
NGR C3  C4   SING N N 11 
NGR C3  H3   SING N N 12 
NGR O3  HO3  SING N N 13 
NGR C4  O4   SING N N 14 
NGR C4  C5   SING N N 15 
NGR C4  H4   SING N N 16 
NGR O4  HO4  SING N N 17 
NGR C5  O5   SING N N 18 
NGR C5  C6   SING N N 19 
NGR C5  H5   SING N N 20 
NGR C6  O6   SING N N 21 
NGR C6  H6   SING N N 22 
NGR C6  H6A  SING N N 23 
NGR O6  HO6  SING N N 24 
NGR C11 O11  SING N N 25 
NGR C11 C12  SING N N 26 
NGR C11 O15  SING N N 27 
NGR C11 H11  SING N N 28 
NGR O11 HO11 SING N N 29 
NGR C12 O12  SING N N 30 
NGR C12 C13  SING N N 31 
NGR C12 H12  SING N N 32 
NGR O12 HO12 SING N N 33 
NGR C13 C14  SING N N 34 
NGR C13 H13  SING N N 35 
NGR C14 O14  SING N N 36 
NGR C14 C15  SING N N 37 
NGR C14 H14  SING N N 38 
NGR O14 HO14 SING N N 39 
NGR C15 O15  SING N N 40 
NGR C15 C16  SING N N 41 
NGR C15 H15  SING N N 42 
NGR C16 O16  SING N N 43 
NGR C16 H16  SING N N 44 
NGR C16 H16A SING N N 45 
NGR O16 HO16 SING N N 46 
# 
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 
NGR SMILES           ACDLabs              10.04 O(C1C(O)C(O)OC(CO)C1O)C2OC(C(O)C(O)C2O)CO                                                                                                
NGR InChI            InChI                1.02b InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11+,12-/m1/s1 
NGR InChIKey         InChI                1.02b QIGJYVCQYDKYDW-NMCXEIBEBN                                                                                                                
NGR SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O                                                     
NGR SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)O[CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                    
NGR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O                                               
NGR SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)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 
NGR "SYSTEMATIC NAME" ACDLabs              10.04 3-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose                                                                         
NGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-oxane-3,4,5-triol 
# 
