data_QPS
# 
_chem_comp.id                                    QPS 
_chem_comp.name                                  4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H43 N O18" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-03 
_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                        645.605 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QPS 
_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 
QPS C1A  C1A  C 0 1 N N S 200.806 -1.536  51.105 5.287  0.627  0.473  C1A  QPS 1  
QPS C2A  C2A  C 0 1 N N S 199.550 -2.317  50.638 5.693  2.096  0.614  C2A  QPS 2  
QPS C3A  C3A  C 0 1 N N S 199.958 -3.245  49.478 7.194  2.158  0.922  C3A  QPS 3  
QPS C4A  C4A  C 0 1 N N R 200.019 -2.400  48.202 7.962  1.673  -0.309 C4A  QPS 4  
QPS C5A  C5A  C 0 1 N N N 200.998 -1.228  48.440 7.394  0.371  -0.793 C5A  QPS 5  
QPS C6A  C6A  C 0 1 N N N 201.584 -0.473  47.260 8.232  -0.462 -1.728 C6A  QPS 6  
QPS C7A  C7A  C 0 1 N N N 201.379 -0.790  49.871 6.229  -0.079 -0.458 C7A  QPS 7  
QPS O2A  O2A  O 0 1 N N N 199.013 -3.050  51.728 5.425  2.787  -0.608 O2A  QPS 8  
QPS O3A  O3A  O 0 1 N N N 199.024 -4.312  49.290 7.490  1.317  2.039  O3A  QPS 9  
QPS O4A  O4A  O 0 1 N N N 200.425 -3.243  47.119 7.858  2.650  -1.347 O4A  QPS 10 
QPS O6A  O6A  O 0 1 N N N 200.669 0.528   46.825 7.522  -1.653 -2.072 O6A  QPS 11 
QPS C1B  C1B  C 0 1 N N R 204.497 -2.028  54.980 0.916  -2.299 0.725  C1B  QPS 12 
QPS C2B  C2B  C 0 1 N N R 202.991 -1.910  55.249 1.854  -1.962 1.887  C2B  QPS 13 
QPS C3B  C3B  C 0 1 N N S 202.208 -2.566  54.093 2.558  -0.633 1.596  C3B  QPS 14 
QPS C4B  C4B  C 0 1 N N S 202.565 -1.844  52.781 3.303  -0.744 0.262  C4B  QPS 15 
QPS C5B  C5B  C 0 1 N N R 204.101 -1.974  52.568 2.310  -1.128 -0.837 C5B  QPS 16 
QPS C6B  C6B  C 0 1 N N N 204.544 -1.251  51.305 3.056  -1.300 -2.162 C6B  QPS 17 
QPS N4B  N4B  N 0 1 N N N 201.817 -2.465  51.657 3.922  0.548  -0.063 N4B  QPS 18 
QPS O2B  O2B  O 0 1 N N N 202.695 -2.546  56.487 1.096  -1.846 3.093  O2B  QPS 19 
QPS O3B  O3B  O 0 1 N N N 200.811 -2.453  54.341 3.489  -0.346 2.641  O3B  QPS 20 
QPS O5B  O5B  O 0 1 N N N 204.801 -1.397  53.713 1.668  -2.356 -0.490 O5B  QPS 21 
QPS C1C  C1C  C 0 1 N N R 208.194 -5.914  55.792 -3.977 -1.442 -0.903 C1C  QPS 22 
QPS C2C  C2C  C 0 1 N N R 207.197 -5.585  56.933 -3.404 -2.757 -0.368 C2C  QPS 23 
QPS C3C  C3C  C 0 1 N N R 205.863 -5.103  56.344 -2.211 -2.451 0.543  C3C  QPS 24 
QPS C4C  C4C  C 0 1 N N S 206.119 -3.856  55.503 -1.175 -1.642 -0.244 C4C  QPS 25 
QPS C5C  C5C  C 0 1 N N R 207.134 -4.227  54.360 -1.835 -0.371 -0.785 C5C  QPS 26 
QPS C6C  C6C  C 0 1 N N N 207.528 -3.058  53.454 -0.823 0.413  -1.623 C6C  QPS 27 
QPS O2C  O2C  O 0 1 N N N 206.999 -6.752  57.735 -4.408 -3.448 0.377  O2C  QPS 28 
QPS O3C  O3C  O 0 1 N N N 204.962 -4.788  57.398 -1.623 -3.674 0.989  O3C  QPS 29 
QPS O4C  O4C  O 0 1 N N N 204.846 -3.403  54.940 -0.090 -1.290 0.615  O4C  QPS 30 
QPS O5C  O5C  O 0 1 N N N 208.382 -4.752  54.934 -2.955 -0.726 -1.598 O5C  QPS 31 
QPS O6C  O6C  O 0 1 N N N 208.174 -2.028  54.196 -1.408 1.646  -2.046 O6C  QPS 32 
QPS C1D  C1D  C 0 1 N N R 209.333 -10.093 52.602 -7.434 2.271  0.361  C1D  QPS 33 
QPS C2D  C2D  C 0 1 N N R 210.209 -9.597  53.764 -7.578 1.217  -0.740 C2D  QPS 34 
QPS C3D  C3D  C 0 1 N N R 209.304 -8.901  54.796 -6.712 0.003  -0.391 C3D  QPS 35 
QPS C4D  C4D  C 0 1 N N S 208.589 -7.714  54.117 -5.261 0.460  -0.210 C4D  QPS 36 
QPS C5D  C5D  C 0 1 N N R 207.760 -8.247  52.926 -5.206 1.543  0.871  C5D  QPS 37 
QPS C6D  C6D  C 0 1 N N N 207.101 -7.101  52.156 -3.769 2.047  1.015  C6D  QPS 38 
QPS O1D  O1D  O 0 1 N N N 210.127 -10.717 51.644 -8.195 3.429  0.014  O1D  QPS 39 
QPS O2D  O2D  O 0 1 N N N 210.875 -10.706 54.363 -8.946 0.815  -0.840 O2D  QPS 40 
QPS O3D  O3D  O 0 1 N N N 210.087 -8.428  55.889 -6.783 -0.955 -1.449 O3D  QPS 41 
QPS O4D  O4D  O 0 1 N N N 207.689 -7.029  55.053 -4.456 -0.652 0.187  O4D  QPS 42 
QPS O5D  O5D  O 0 1 N N N 208.633 -8.968  51.986 -6.057 2.629  0.498  O5D  QPS 43 
QPS O6D  O6D  O 0 1 N N N 206.332 -7.564  51.062 -3.700 2.988  2.089  O6D  QPS 44 
QPS H1A  H1A  H 0 1 N N N 200.540 -0.822  51.899 5.320  0.148  1.452  H1A  QPS 45 
QPS H2A  H2A  H 0 1 N N N 198.770 -1.627  50.284 5.129  2.556  1.426  H2A  QPS 46 
QPS H3A  H3A  H 0 1 N N N 200.932 -3.698  49.713 7.479  3.185  1.151  H3A  QPS 47 
QPS H4A  H4A  H 0 1 N N N 199.039 -1.973  47.945 9.011  1.535  -0.050 H4A  QPS 48 
QPS H6A  H6A  H 0 1 N N N 202.528 0.003   47.564 8.443  0.109  -2.633 H6A  QPS 49 
QPS H6AA H6AA H 0 0 N N N 201.772 -1.177  46.436 9.169  -0.726 -1.239 H6AA QPS 50 
QPS H7A  H7A  H 0 1 N N N 202.051 0.044   50.014 5.914  -1.026 -0.870 H7A  QPS 51 
QPS HO2A HO2A H 0 0 N N N 198.893 -3.957  51.472 5.658  3.726  -0.589 HO2A QPS 52 
QPS HO3A HO3A H 0 0 N N N 198.817 -4.393  48.366 8.424  1.309  2.289  HO3A QPS 53 
QPS HO4A HO4A H 0 0 N N N 200.515 -2.723  46.329 8.321  2.409  -2.161 HO4A QPS 54 
QPS HO6A HO6A H 0 0 N N N 200.465 1.108   47.549 8.003  -2.239 -2.673 HO6A QPS 55 
QPS H1B  H1B  H 0 1 N N N 205.071 -1.530  55.775 0.445  -3.264 0.906  H1B  QPS 56 
QPS H2B  H2B  H 0 1 N N N 202.695 -0.852  55.310 2.596  -2.752 1.998  H2B  QPS 57 
QPS H3B  H3B  H 0 1 N N N 202.473 -3.631  54.015 1.819  0.166  1.537  H3B  QPS 58 
QPS H4B  H4B  H 0 1 N N N 202.289 -0.780  52.826 4.075  -1.509 0.339  H4B  QPS 59 
QPS H5B  H5B  H 0 1 N N N 204.344 -3.042  52.467 1.561  -0.343 -0.941 H5B  QPS 60 
QPS H6B  H6B  H 0 1 N N N 204.651 -0.177  51.515 3.863  -2.021 -2.033 H6B  QPS 61 
QPS H6BA H6BA H 0 0 N N N 205.510 -1.657  50.970 2.365  -1.659 -2.924 H6BA QPS 62 
QPS H6BB H6BB H 0 0 N N N 203.791 -1.397  50.516 3.472  -0.341 -2.471 H6BB QPS 63 
QPS HN4B HN4B H 0 0 N N N 201.354 -3.286  51.991 3.357  1.314  0.271  HN4B QPS 64 
QPS HO2B HO2B H 0 0 N N N 202.629 -3.484  56.354 0.619  -2.651 3.337  HO2B QPS 65 
QPS HO3B HO3B H 0 0 N N N 200.656 -2.428  55.278 3.086  -0.269 3.517  HO3B QPS 66 
QPS H1C  H1C  H 0 1 N N N 209.177 -6.175  56.211 -4.800 -1.656 -1.586 H1C  QPS 67 
QPS H2C  H2C  H 0 1 N N N 207.607 -4.781  57.562 -3.076 -3.378 -1.202 H2C  QPS 68 
QPS H3C  H3C  H 0 1 N N N 205.424 -5.894  55.718 -2.548 -1.873 1.404  H3C  QPS 69 
QPS H4C  H4C  H 0 1 N N N 206.546 -3.046  56.113 -0.802 -2.240 -1.076 H4C  QPS 70 
QPS H5C  H5C  H 0 1 N N N 206.600 -4.972  53.752 -2.172 0.246  0.049  H5C  QPS 71 
QPS H6C  H6C  H 0 1 N N N 208.217 -3.424  52.678 0.064  0.618  -1.024 H6C  QPS 72 
QPS H6CA H6CA H 0 0 N N N 206.615 -2.643  53.001 -0.543 -0.175 -2.497 H6CA QPS 73 
QPS HO2C HO2C H 0 0 N N N 206.955 -7.518  57.175 -5.196 -3.670 -0.137 HO2C QPS 74 
QPS HO3C HO3C H 0 0 N N N 205.442 -4.718  58.215 -2.226 -4.241 1.490  HO3C QPS 75 
QPS HO6C HO6C H 0 0 N N N 208.318 -2.322  55.088 -0.822 2.195  -2.584 HO6C QPS 76 
QPS H1D  H1D  H 0 1 N N N 208.597 -10.810 52.996 -7.799 1.864  1.303  H1D  QPS 77 
QPS H2D  H2D  H 0 1 N N N 210.965 -8.887  53.397 -7.251 1.637  -1.692 H2D  QPS 78 
QPS H3D  H3D  H 0 1 N N N 208.560 -9.617  55.175 -7.071 -0.447 0.534  H3D  QPS 79 
QPS H4D  H4D  H 0 1 N N N 209.350 -6.996  53.776 -4.886 0.863  -1.151 H4D  QPS 80 
QPS H5D  H5D  H 0 1 N N N 206.988 -8.914  53.337 -5.543 1.127  1.820  H5D  QPS 81 
QPS H6D  H6D  H 0 1 N N N 206.439 -6.553  52.842 -3.108 1.206  1.226  H6D  QPS 82 
QPS H6DA H6DA H 0 0 N N N 207.899 -6.456  51.760 -3.458 2.530  0.089  H6DA QPS 83 
QPS HO1D HO1D H 0 0 N N N 209.618 -10.859 50.854 -8.150 4.140  0.668  HO1D QPS 84 
QPS HO2D HO2D H 0 0 N N N 211.023 -11.378 53.708 -9.553 1.536  -1.055 HO2D QPS 85 
QPS HO3D HO3D H 0 0 N N N 210.989 -8.323  55.611 -7.676 -1.283 -1.623 HO3D QPS 86 
QPS HO6D HO6D H 0 0 N N N 205.427 -7.668  51.332 -2.816 3.350  2.238  HO6D QPS 87 
# 
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 
QPS C7A C1A  SING N N 1  
QPS C2A C1A  SING N N 2  
QPS C1A N4B  SING N N 3  
QPS C1A H1A  SING N N 4  
QPS C3A C2A  SING N N 5  
QPS C2A O2A  SING N N 6  
QPS C2A H2A  SING N N 7  
QPS C4A C3A  SING N N 8  
QPS O3A C3A  SING N N 9  
QPS C3A H3A  SING N N 10 
QPS O4A C4A  SING N N 11 
QPS C4A C5A  SING N N 12 
QPS C4A H4A  SING N N 13 
QPS C6A C5A  SING N N 14 
QPS C5A C7A  DOUB N N 15 
QPS O6A C6A  SING N N 16 
QPS C6A H6A  SING N N 17 
QPS C6A H6AA SING N N 18 
QPS C7A H7A  SING N N 19 
QPS O2A HO2A SING N N 20 
QPS O3A HO3A SING N N 21 
QPS O4A HO4A SING N N 22 
QPS O6A HO6A SING N N 23 
QPS O5B C1B  SING N N 24 
QPS O4C C1B  SING N N 25 
QPS C1B C2B  SING N N 26 
QPS C1B H1B  SING N N 27 
QPS C3B C2B  SING N N 28 
QPS C2B O2B  SING N N 29 
QPS C2B H2B  SING N N 30 
QPS C4B C3B  SING N N 31 
QPS C3B O3B  SING N N 32 
QPS C3B H3B  SING N N 33 
QPS N4B C4B  SING N N 34 
QPS C5B C4B  SING N N 35 
QPS C4B H4B  SING N N 36 
QPS C6B C5B  SING N N 37 
QPS C5B O5B  SING N N 38 
QPS C5B H5B  SING N N 39 
QPS C6B H6B  SING N N 40 
QPS C6B H6BA SING N N 41 
QPS C6B H6BB SING N N 42 
QPS N4B HN4B SING N N 43 
QPS O2B HO2B SING N N 44 
QPS O3B HO3B SING N N 45 
QPS O5C C1C  SING N N 46 
QPS O4D C1C  SING N N 47 
QPS C1C C2C  SING N N 48 
QPS C1C H1C  SING N N 49 
QPS C3C C2C  SING N N 50 
QPS C2C O2C  SING N N 51 
QPS C2C H2C  SING N N 52 
QPS C4C C3C  SING N N 53 
QPS C3C O3C  SING N N 54 
QPS C3C H3C  SING N N 55 
QPS C5C C4C  SING N N 56 
QPS O4C C4C  SING N N 57 
QPS C4C H4C  SING N N 58 
QPS C6C C5C  SING N N 59 
QPS C5C O5C  SING N N 60 
QPS C5C H5C  SING N N 61 
QPS C6C O6C  SING N N 62 
QPS C6C H6C  SING N N 63 
QPS C6C H6CA SING N N 64 
QPS O2C HO2C SING N N 65 
QPS O3C HO3C SING N N 66 
QPS O6C HO6C SING N N 67 
QPS O1D C1D  SING N N 68 
QPS O5D C1D  SING N N 69 
QPS C1D C2D  SING N N 70 
QPS C1D H1D  SING N N 71 
QPS C2D O2D  SING N N 72 
QPS C2D C3D  SING N N 73 
QPS C2D H2D  SING N N 74 
QPS C4D C3D  SING N N 75 
QPS C3D O3D  SING N N 76 
QPS C3D H3D  SING N N 77 
QPS C5D C4D  SING N N 78 
QPS C4D O4D  SING N N 79 
QPS C4D H4D  SING N N 80 
QPS O5D C5D  SING N N 81 
QPS C6D C5D  SING N N 82 
QPS C5D H5D  SING N N 83 
QPS O6D C6D  SING N N 84 
QPS C6D H6D  SING N N 85 
QPS C6D H6DA SING N N 86 
QPS O1D HO1D SING N N 87 
QPS O2D HO2D SING N N 88 
QPS O3D HO3D SING N N 89 
QPS O6D HO6D SING N N 90 
# 
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 
QPS SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)CO 
QPS InChI            InChI                1.02b 
InChI=1/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1 
QPS InChIKey         InChI                1.02b XUFXOAAUWZOOIT-SXARVLRPBZ 
QPS SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O 
QPS SMILES           CACTVS               3.341 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH](O)[CH](O)[CH]4O 
QPS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO 
QPS SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO 
# 
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 
QPS "SYSTEMATIC NAME" ACDLabs              10.04 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose 
QPS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
