data_QPU
# 
_chem_comp.id                                    QPU 
_chem_comp.name                                  1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-glucopyranosyl)-D-glucitol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H35 N O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-01 
_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                        469.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QPU 
_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        2QPU 
_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 
QPU C1A  C1A  C 0 1 N N S 148.653 28.874 -11.816 3.153  0.235  -0.089 C1A  QPU 1  
QPU C2A  C2A  C 0 1 N N S 148.887 27.671 -12.766 3.933  -1.026 0.289  C2A  QPU 2  
QPU C3A  C3A  C 0 1 N N S 148.245 26.414 -12.162 5.291  -1.015 -0.414 C3A  QPU 3  
QPU C4A  C4A  C 0 1 N N R 149.191 25.891 -11.066 6.080  0.222  0.019  C4A  QPU 4  
QPU C5A  C5A  C 0 1 N N S 149.426 27.021 -10.039 5.300  1.482  -0.359 C5A  QPU 5  
QPU C6A  C6A  C 0 1 N N N 149.930 26.685 -8.645  5.089  1.517  -1.874 C6A  QPU 6  
QPU C7A  C7A  C 0 1 N N R 149.173 28.499 -10.415 3.942  1.472  0.345  C7A  QPU 7  
QPU O2A  O2A  O 0 1 N N N 148.360 27.971 -14.053 4.129  -1.058 1.704  O2A  QPU 8  
QPU O3A  O3A  O 0 1 N N N 148.053 25.393 -13.143 5.095  -0.984 -1.829 O3A  QPU 9  
QPU O4A  O4A  O 0 1 N N N 148.611 24.729 -10.470 6.277  0.190  1.434  O4A  QPU 10 
QPU O6A  O6A  O 0 1 N N N 150.339 29.264 -10.145 3.213  2.649  -0.009 O6A  QPU 11 
QPU C1B  C1B  C 0 1 N N R 145.423 33.096 -12.112 -1.863 -1.355 -0.633 C1B  QPU 12 
QPU C2B  C2B  C 0 1 N N R 146.265 32.549 -13.270 -0.903 -2.330 0.053  C2B  QPU 13 
QPU C3B  C3B  C 0 1 N N S 146.405 31.029 -13.170 0.158  -1.535 0.821  C3B  QPU 14 
QPU C4B  C4B  C 0 1 N N S 147.069 30.686 -11.832 0.879  -0.597 -0.151 C4B  QPU 15 
QPU C5B  C5B  C 0 1 N N R 146.165 31.240 -10.692 -0.149 0.312  -0.830 C5B  QPU 16 
QPU C6B  C6B  C 0 1 N N N 146.765 30.962 -9.319  0.557  1.211  -1.847 C6B  QPU 17 
QPU N4B  N4B  N 0 1 N N N 147.225 29.221 -11.735 1.848  0.224  0.587  N4B  QPU 18 
QPU O2B  O2B  O 0 1 N N N 145.659 32.926 -14.501 -1.632 -3.156 0.963  O2B  QPU 19 
QPU O3B  O3B  O 0 1 N N N 147.203 30.561 -14.246 1.101  -2.436 1.404  O3B  QPU 20 
QPU O5B  O5B  O 0 1 N N N 146.007 32.684 -10.853 -1.124 -0.491 -1.499 O5B  QPU 21 
QPU C1C  C1C  C 0 1 N N N 140.290 34.616 -12.558 -6.262 1.314  0.299  C1C  QPU 22 
QPU C2C  C2C  C 0 1 N N S 141.464 35.165 -13.398 -6.104 0.093  -0.610 C2C  QPU 23 
QPU C3C  C3C  C 0 1 N N R 142.543 34.074 -13.560 -4.899 -0.730 -0.143 C3C  QPU 24 
QPU C4C  C4C  C 0 1 N N S 143.039 33.681 -12.157 -3.654 0.162  -0.147 C4C  QPU 25 
QPU C5C  C5C  C 0 1 N N R 141.827 33.138 -11.338 -3.906 1.381  0.745  C5C  QPU 26 
QPU C6C  C6C  C 0 1 N N N 142.176 32.747 -9.904  -2.689 2.308  0.699  C6C  QPU 27 
QPU O2C  O2C  O 0 1 N N N 140.970 35.585 -14.671 -7.285 -0.709 -0.541 O2C  QPU 28 
QPU O3C  O3C  O 0 1 N N N 143.619 34.589 -14.325 -4.700 -1.832 -1.030 O3C  QPU 29 
QPU O4C  O4C  O 0 1 N N N 144.077 32.650 -12.250 -2.537 -0.574 0.356  O4C  QPU 30 
QPU O5C  O5C  O 0 1 N N N 140.764 34.155 -11.270 -5.058 2.084  0.274  O5C  QPU 31 
QPU O6C  O6C  O 0 1 N N N 142.662 31.422 -9.827  -2.888 3.399  1.599  O6C  QPU 32 
QPU H1A  H1A  H 0 1 N N N 149.191 29.749 -12.209 3.003  0.259  -1.168 H1A  QPU 33 
QPU H2A  H2A  H 0 1 N N N 149.964 27.479 -12.882 3.371  -1.908 -0.019 H2A  QPU 34 
QPU H3A  H3A  H 0 1 N N N 147.256 26.673 -11.757 5.847  -1.913 -0.145 H3A  QPU 35 
QPU H4A  H4A  H 0 1 N N N 150.167 25.601 -11.482 7.048  0.229  -0.482 H4A  QPU 36 
QPU H5A  H5A  H 0 1 N N N 148.492 26.810 -10.581 5.862  2.364  -0.050 H5A  QPU 37 
QPU H6A  H6A  H 0 1 N N N 151.027 26.604 -8.661  4.369  0.749  -2.158 H6A  QPU 38 
QPU H6AA H6AA H 0 0 N N N 149.631 27.480 -7.946  4.711  2.496  -2.166 H6AA QPU 39 
QPU H6AB H6AB H 0 0 N N N 149.496 25.728 -8.319  6.038  1.329  -2.377 H6AB QPU 40 
QPU H7A  H7A  H 0 1 N N N 148.307 28.732 -9.778  4.092  1.447  1.424  H7A  QPU 41 
QPU HO2A HO2A H 0 0 N N N 147.414 28.038 -14.001 4.618  -1.832 2.016  HO2A QPU 42 
QPU HO3A HO3A H 0 0 N N N 148.010 25.787 -14.006 5.915  -0.975 -2.340 HO3A QPU 43 
QPU HO4A HO4A H 0 0 N N N 148.482 24.062 -11.135 6.766  -0.584 1.746  HO4A QPU 44 
QPU HO6A HO6A H 0 0 N N N 150.801 29.435 -10.957 3.655  3.474  0.237  HO6A QPU 45 
QPU H1B  H1B  H 0 1 N N N 145.414 34.196 -12.132 -2.595 -1.914 -1.216 H1B  QPU 46 
QPU H2B  H2B  H 0 1 N N N 147.278 32.975 -13.219 -0.419 -2.954 -0.698 H2B  QPU 47 
QPU H3B  H3B  H 0 1 N N N 145.417 30.548 -13.224 -0.322 -0.949 1.605  H3B  QPU 48 
QPU H4B  H4B  H 0 1 N N N 148.068 31.140 -11.749 1.400  -1.185 -0.907 H4B  QPU 49 
QPU H5B  H5B  H 0 1 N N N 145.190 30.734 -10.758 -0.641 0.929  -0.078 H5B  QPU 50 
QPU H6B  H6B  H 0 1 N N N 147.860 30.895 -9.403  1.062  0.593  -2.589 H6B  QPU 51 
QPU H6BA H6BA H 0 0 N N N 146.500 31.778 -8.631  -0.178 1.846  -2.342 H6BA QPU 52 
QPU H6BB H6BB H 0 0 N N N 146.369 30.012 -8.931  1.288  1.835  -1.334 H6BB QPU 53 
QPU HN4B HN4B H 0 0 N N N 146.732 28.783 -12.487 1.938  -0.092 1.541  HN4B QPU 54 
QPU HO2B HO2B H 0 0 N N N 144.721 33.010 -14.380 -2.325 -3.685 0.545  HO2B QPU 55 
QPU HO3B HO3B H 0 0 N N N 146.662 30.456 -15.020 0.711  -3.065 2.027  HO3B QPU 56 
QPU H1C  H1C  H 0 1 N N N 139.550 35.415 -12.406 -7.092 1.926  -0.054 H1C  QPU 57 
QPU H1CA H1CA H 0 0 N N N 139.831 33.772 -13.093 -6.461 0.985  1.319  H1CA QPU 58 
QPU H2C  H2C  H 0 1 N N N 141.920 36.028 -12.890 -5.945 0.421  -1.637 H2C  QPU 59 
QPU H3C  H3C  H 0 1 N N N 142.130 33.194 -14.075 -5.079 -1.100 0.866  H3C  QPU 60 
QPU H4C  H4C  H 0 1 N N N 143.471 34.561 -11.659 -3.445 0.493  -1.165 H4C  QPU 61 
QPU H5C  H5C  H 0 1 N N N 141.499 32.233 -11.871 -4.074 1.053  1.770  H5C  QPU 62 
QPU H6C  H6C  H 0 1 N N N 142.953 33.430 -9.531  -1.798 1.752  0.992  H6C  QPU 63 
QPU H6CA H6CA H 0 0 N N N 141.261 32.814 -9.297  -2.562 2.690  -0.314 H6CA QPU 64 
QPU HO2C HO2C H 0 0 N N N 140.025 35.678 -14.630 -8.089 -0.250 -0.818 HO2C QPU 65 
QPU HO3C HO3C H 0 0 N N N 143.341 34.704 -15.226 -5.453 -2.436 -1.083 HO3C QPU 66 
QPU HO6C HO6C H 0 0 N N N 142.771 31.073 -10.704 -2.154 4.029  1.622  HO6C QPU 67 
# 
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 
QPU C1A C2A  SING N N 1  
QPU C1A C7A  SING N N 2  
QPU C1A N4B  SING N N 3  
QPU C2A C3A  SING N N 4  
QPU C2A O2A  SING N N 5  
QPU C3A C4A  SING N N 6  
QPU C3A O3A  SING N N 7  
QPU C4A C5A  SING N N 8  
QPU C4A O4A  SING N N 9  
QPU C5A C6A  SING N N 10 
QPU C5A C7A  SING N N 11 
QPU C7A O6A  SING N N 12 
QPU C1B C2B  SING N N 13 
QPU C1B O5B  SING N N 14 
QPU C1B O4C  SING N N 15 
QPU C2B C3B  SING N N 16 
QPU C2B O2B  SING N N 17 
QPU C3B C4B  SING N N 18 
QPU C3B O3B  SING N N 19 
QPU C4B C5B  SING N N 20 
QPU C4B N4B  SING N N 21 
QPU C5B C6B  SING N N 22 
QPU C5B O5B  SING N N 23 
QPU C1C C2C  SING N N 24 
QPU C1C O5C  SING N N 25 
QPU C2C C3C  SING N N 26 
QPU C2C O2C  SING N N 27 
QPU C3C C4C  SING N N 28 
QPU C3C O3C  SING N N 29 
QPU C4C C5C  SING N N 30 
QPU C4C O4C  SING N N 31 
QPU C5C C6C  SING N N 32 
QPU C5C O5C  SING N N 33 
QPU C6C O6C  SING N N 34 
QPU C1A H1A  SING N N 35 
QPU C2A H2A  SING N N 36 
QPU C3A H3A  SING N N 37 
QPU C4A H4A  SING N N 38 
QPU C5A H5A  SING N N 39 
QPU C6A H6A  SING N N 40 
QPU C6A H6AA SING N N 41 
QPU C6A H6AB SING N N 42 
QPU C7A H7A  SING N N 43 
QPU O2A HO2A SING N N 44 
QPU O3A HO3A SING N N 45 
QPU O4A HO4A SING N N 46 
QPU O6A HO6A SING N N 47 
QPU C1B H1B  SING N N 48 
QPU C2B H2B  SING N N 49 
QPU C3B H3B  SING N N 50 
QPU C4B H4B  SING N N 51 
QPU C5B H5B  SING N N 52 
QPU C6B H6B  SING N N 53 
QPU C6B H6BA SING N N 54 
QPU C6B H6BB SING N N 55 
QPU N4B HN4B SING N N 56 
QPU O2B HO2B SING N N 57 
QPU O3B HO3B SING N N 58 
QPU C1C H1C  SING N N 59 
QPU C1C H1CA SING N N 60 
QPU C2C H2C  SING N N 61 
QPU C3C H3C  SING N N 62 
QPU C4C H4C  SING N N 63 
QPU C5C H5C  SING N N 64 
QPU C6C H6C  SING N N 65 
QPU C6C H6CA SING N N 66 
QPU O2C HO2C SING N N 67 
QPU O3C HO3C SING N N 68 
QPU O6C HO6C SING N N 69 
# 
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 
QPU SMILES           ACDLabs              10.04 O(C1C(OCC(O)C1O)CO)C3OC(C(NC2C(O)C(C)C(O)C(O)C2O)C(O)C3O)C                                                                                                                                         
QPU InChI            InChI                1.02b InChI=1/C19H35NO12/c1-5-11(23)10(15(27)16(28)12(5)24)20-9-6(2)31-19(17(29)14(9)26)32-18-8(3-21)30-4-7(22)13(18)25/h5-29H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10-,11+,12+,13+,14-,15-,16-,17+,18+,19+/m0/s1 
QPU InChIKey         InChI                1.02b NJMZSGBZXMLUCS-JMXNYNASBP                                                                                                                                                                          
QPU SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3[C@H](O)[C@H](C)[C@@H](O)[C@H](O)[C@H]3O                                                                          
QPU SMILES           CACTVS               3.341 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)CO[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3[CH](O)[CH](C)[CH](O)[CH](O)[CH]3O                                                                                              
QPU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)N[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)CO)C)O                                                                           
QPU SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(C1O)O)O)NC2C(OC(C(C2O)O)OC3C(OCC(C3O)O)CO)C)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 
QPU "SYSTEMATIC NAME" ACDLabs              10.04 1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-glucopyranosyl)-D-glucitol                                          
QPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2S,3S,4S,5R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyl-oxan-3-yl]amino]-6-methyl-cyclohexane-1,2,3,5-tetrol 
# 
