data_PRDCC_900092
# 
_chem_comp.id                                    PRD_900092 
_chem_comp.name                                  Stachyose 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C24 H42 O21" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        666.578 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900092 O1    O11 O 0 1 N N N 26.763 -14.087 25.297 3.866  1.556  -0.820 TTV 1 O2  polymer 1 1 1  ? ? ? 
PRD_900092 "C2'" C14 C 0 1 N N S 26.297 -13.269 24.154 4.172  0.165  -0.716 TTV 1 C2  polymer 1 1 2  ? ? ? 
PRD_900092 "C1'" C15 C 0 1 N N N 26.098 -11.803 24.628 4.021  -0.504 -2.084 TTV 1 C1  polymer 1 1 3  ? ? ? 
PRD_900092 "O1'" O12 O 0 1 N N N 24.976 -11.695 25.506 2.648  -0.480 -2.477 TTV 1 O1  polymer 1 1 4  ? ? ? 
PRD_900092 "O2'" O13 O 0 1 N N N 25.035 -13.702 23.483 3.292  -0.457 0.228  TTV 1 O5  polymer 1 1 5  ? ? ? 
PRD_900092 "C5'" C16 C 0 1 N N R 25.309 -14.153 22.112 4.054  -1.057 1.288  TTV 1 C5  polymer 1 1 6  ? ? ? 
PRD_900092 "C4'" C17 C 0 1 N N S 26.811 -14.317 22.001 5.392  -0.275 1.317  TTV 1 C4  polymer 1 1 7  ? ? ? 
PRD_900092 "O4'" O14 O 0 1 N N N 27.237 -14.045 20.653 6.443  -1.074 1.864  TTV 1 O4  polymer 1 1 8  ? ? ? 
PRD_900092 "C3'" C18 C 0 1 N N R 27.416 -13.376 23.069 5.616  -0.017 -0.200 TTV 1 C3  polymer 1 1 9  ? ? ? 
PRD_900092 "O3'" O15 O 0 1 N N N 27.815 -12.082 22.536 6.240  -1.142 -0.822 TTV 1 O3  polymer 1 1 10 ? ? ? 
PRD_900092 "C6'" C19 C 0 1 N N N 24.710 -15.539 21.903 3.321  -0.904 2.622  TTV 1 C6  polymer 1 1 11 ? ? ? 
PRD_900092 "O6'" O16 O 0 1 N N N 23.291 -15.482 21.761 2.104  -1.651 2.585  TTV 1 O6  polymer 1 1 12 ? ? ? 
PRD_900092 C1    C13 C 0 1 N N R 25.833 -15.014 25.934 2.581  1.828  -1.383 GLC 2 C1  polymer 1 1 13 ? ? ? 
PRD_900092 C2    C24 C 0 1 N N R 26.324 -15.399 27.354 2.199  3.284  -1.104 GLC 2 C2  polymer 1 1 14 ? ? ? 
PRD_900092 C3    C23 C 0 1 N N S 27.481 -16.405 27.314 2.097  3.496  0.409  GLC 2 C3  polymer 1 1 15 ? ? ? 
PRD_900092 C4    C22 C 0 1 N N S 27.121 -17.626 26.472 1.079  2.508  0.985  GLC 2 C4  polymer 1 1 16 ? ? ? 
PRD_900092 C5    C20 C 0 1 N N R 26.655 -17.149 25.071 1.504  1.082  0.626  GLC 2 C5  polymer 1 1 17 ? ? ? 
PRD_900092 C6    C21 C 0 1 N N N 26.231 -18.326 24.218 0.460  0.091  1.146  GLC 2 C6  polymer 1 1 18 ? ? ? 
PRD_900092 O2    O21 O 0 1 N N N 26.767 -14.256 28.029 3.199  4.152  -1.642 GLC 2 O2  polymer 1 1 19 ? ? ? 
PRD_900092 O3    O20 O 0 1 N N N 27.825 -16.814 28.656 1.670  4.833  0.677  GLC 2 O3  polymer 1 1 20 ? ? ? 
PRD_900092 O4    O19 O 0 1 N N N 28.302 -18.445 26.373 1.029  2.647  2.407  GLC 2 O4  polymer 1 1 21 ? ? ? 
PRD_900092 O5    O17 O 0 1 N N N 25.555 -16.207 25.145 1.609  0.961  -0.794 GLC 2 O5  polymer 1 1 22 ? ? ? 
PRD_900092 O6    O18 O 0 1 N N N 27.422 -18.759 23.578 0.750  -1.214 0.642  GLC 2 O6  polymer 1 1 23 ? ? ? 
PRD_900092 C1Y   C7  C 0 1 N N S 27.498 -20.182 23.408 -0.231 -2.198 0.979  ZCD 3 C1  polymer 1 1 24 ? ? ? 
PRD_900092 C2Y   C12 C 0 1 N N S 28.703 -20.712 24.247 0.197  -3.557 0.421  ZCD 3 C2  polymer 1 1 25 ? ? ? 
PRD_900092 C3Y   C11 C 0 1 N N R 29.740 -21.585 23.455 0.268  -3.475 -1.107 ZCD 3 C3  polymer 1 1 26 ? ? ? 
PRD_900092 C4Y   C10 C 0 1 N N R 30.015 -21.104 22.014 -1.095 -3.029 -1.646 ZCD 3 C4  polymer 1 1 27 ? ? ? 
PRD_900092 C5Y   C8  C 0 1 N N R 29.098 -19.918 21.629 -1.473 -1.689 -1.008 ZCD 3 C5  polymer 1 1 28 ? ? ? 
PRD_900092 C6Y   C9  C 0 1 N N N 29.032 -19.656 20.132 -2.860 -1.266 -1.497 ZCD 3 C6  polymer 1 1 29 ? ? ? 
PRD_900092 O2Y   O10 O 0 1 N N N 28.225 -21.395 25.414 -0.756 -4.552 0.803  ZCD 3 O2  polymer 1 1 30 ? ? ? 
PRD_900092 O3Y   O9  O 0 1 N N N 30.991 -21.623 24.181 1.267  -2.528 -1.489 ZCD 3 O3  polymer 1 1 31 ? ? ? 
PRD_900092 O4Y   O8  O 0 1 N N N 29.813 -22.233 21.154 -2.082 -4.009 -1.319 ZCD 3 O4  polymer 1 1 32 ? ? ? 
PRD_900092 O5Y   O6  O 0 1 N N N 27.734 -20.279 21.984 -1.490 -1.828 0.414  ZCD 3 O5  polymer 1 1 33 ? ? ? 
PRD_900092 O6Y   O7  O 0 1 N N N 30.244 -19.129 19.596 -3.165 0.036  -0.993 ZCD 3 O6  polymer 1 1 34 ? ? ? 
PRD_900092 C1X   C1  C 0 1 N N S 30.396 -19.688 18.310 -4.446 0.529  -1.393 GLA 4 C1  polymer 1 1 35 ? ? ? 
PRD_900092 C2X   C6  C 0 1 N N R 31.840 -19.512 17.771 -4.565 2.007  -1.014 GLA 4 C2  polymer 1 1 36 ? ? ? 
PRD_900092 C3X   C5  C 0 1 N N S 32.065 -18.086 17.253 -4.469 2.145  0.509  GLA 4 C3  polymer 1 1 37 ? ? ? 
PRD_900092 C4X   C4  C 0 1 N N R 30.909 -17.583 16.325 -5.559 1.288  1.158  GLA 4 C4  polymer 1 1 38 ? ? ? 
PRD_900092 C5X   C2  C 0 1 N N R 29.584 -17.701 17.070 -5.401 -0.162 0.695  GLA 4 C5  polymer 1 1 39 ? ? ? 
PRD_900092 C6X   C3  C 0 1 N N N 28.367 -17.187 16.276 -6.523 -1.014 1.293  GLA 4 C6  polymer 1 1 40 ? ? ? 
PRD_900092 O2X   O5  O 0 1 N N N 32.784 -19.767 18.809 -3.507 2.745  -1.628 GLA 4 O2  polymer 1 1 41 ? ? ? 
PRD_900092 O3X   O4  O 0 1 N N N 33.289 -18.062 16.540 -4.653 3.513  0.877  GLA 4 O3  polymer 1 1 42 ? ? ? 
PRD_900092 O4X   O3  O 0 1 N N N 30.880 -18.397 15.138 -6.845 1.776  0.770  GLA 4 O4  polymer 1 1 43 ? ? ? 
PRD_900092 O5X   O1  O 0 1 N N N 29.398 -19.100 17.412 -5.470 -0.216 -0.731 GLA 4 O5  polymer 1 1 44 ? ? ? 
PRD_900092 O6X   O2  O 0 1 N N N 27.192 -17.365 17.074 -6.311 -2.386 0.955  GLA 4 O6  polymer 1 1 45 ? ? ? 
PRD_900092 H23   H23 H 0 1 N N N 27.003 -11.471 25.158 4.619  0.035  -2.819 TTV 1 H11 polymer 1 1 46 ? ? ? 
PRD_900092 H24   H24 H 0 1 N N N 25.931 -11.161 23.751 4.364  -1.537 -2.023 TTV 1 H12 polymer 1 1 47 ? ? ? 
PRD_900092 H25   H25 H 0 1 N N N 24.875 -10.792 25.782 2.478  -0.888 -3.337 TTV 1 HO1 polymer 1 1 48 ? ? ? 
PRD_900092 H26   H26 H 0 1 N N N 24.930 -13.442 21.363 4.235  -2.111 1.075  TTV 1 H5  polymer 1 1 49 ? ? ? 
PRD_900092 H27   H27 H 0 1 N N N 27.071 -15.352 22.268 5.288  0.661  1.865  TTV 1 H4  polymer 1 1 50 ? ? ? 
PRD_900092 H28   H28 H 0 1 N N N 28.179 -14.150 20.591 6.293  -1.349 2.778  TTV 1 HO4 polymer 1 1 51 ? ? ? 
PRD_900092 H29   H29 H 0 1 N N N 28.287 -13.875 23.520 6.201  0.889  -0.359 TTV 1 H3  polymer 1 1 52 ? ? ? 
PRD_900092 H30   H30 H 0 1 N N N 28.495 -12.204 21.883 7.149  -1.298 -0.531 TTV 1 HO3 polymer 1 1 53 ? ? ? 
PRD_900092 H31   H31 H 0 1 N N N 25.142 -15.981 20.993 3.952  -1.277 3.428  TTV 1 H61 polymer 1 1 54 ? ? ? 
PRD_900092 H32   H32 H 0 1 N N N 24.957 -16.169 22.770 3.096  0.149  2.794  TTV 1 H62 polymer 1 1 55 ? ? ? 
PRD_900092 H33   H33 H 0 1 N N N 22.950 -16.359 21.633 1.550  -1.541 3.370  TTV 1 HO6 polymer 1 1 56 ? ? ? 
PRD_900092 H22   H22 H 0 1 N N N 24.880 -14.481 26.071 2.613  1.660  -2.460 GLC 2 H1  polymer 1 1 57 ? ? ? 
PRD_900092 H41   H41 H 0 1 N N N 25.483 -15.858 27.895 1.237  3.504  -1.568 GLC 2 H2  polymer 1 1 58 ? ? ? 
PRD_900092 H39   H39 H 0 1 N N N 28.348 -15.911 26.851 3.071  3.325  0.868  GLC 2 H3  polymer 1 1 59 ? ? ? 
PRD_900092 H37   H37 H 0 1 N N N 26.303 -18.179 26.957 0.094  2.711  0.564  GLC 2 H4  polymer 1 1 60 ? ? ? 
PRD_900092 H34   H34 H 0 1 N N N 27.511 -16.662 24.582 2.470  0.864  1.082  GLC 2 H5  polymer 1 1 61 ? ? ? 
PRD_900092 H35   H35 H 0 1 N N N 25.814 -19.128 24.845 0.486  0.075  2.235  GLC 2 H61 polymer 1 1 62 ? ? ? 
PRD_900092 H36   H36 H 0 1 N N N 25.482 -18.016 23.474 -0.530 0.399  0.811  GLC 2 H62 polymer 1 1 63 ? ? ? 
PRD_900092 H42   H42 H 0 1 N N N 27.067 -14.497 28.898 3.320  4.067  -2.598 GLC 2 HO2 polymer 1 1 64 ? ? ? 
PRD_900092 H40   H40 H 0 1 N N N 28.048 -16.049 29.173 2.269  5.513  0.339  GLC 2 HO3 polymer 1 1 65 ? ? ? 
PRD_900092 H38   H38 H 0 1 N N N 28.568 -18.724 27.241 0.766  3.528  2.706  GLC 2 HO4 polymer 1 1 66 ? ? ? 
PRD_900092 H12   H12 H 0 1 N N N 26.569 -20.688 23.709 -0.324 -2.262 2.063  ZCD 3 H1  polymer 1 1 67 ? ? ? 
PRD_900092 H20   H20 H 0 1 N N N 29.253 -19.822 24.586 1.178  -3.821 0.817  ZCD 3 H2  polymer 1 1 68 ? ? ? 
PRD_900092 H21   H21 H 0 1 N N N 28.963 -21.714 25.919 -0.855 -4.654 1.759  ZCD 3 H2O polymer 1 1 69 ? ? ? 
PRD_900092 H18   H18 H 0 1 N N N 29.332 -22.605 23.394 0.518  -4.454 -1.515 ZCD 3 H3  polymer 1 1 70 ? ? ? 
PRD_900092 H19   H19 H 0 1 N N N 30.833 -21.918 25.070 2.173  -2.843 -1.371 ZCD 3 H3O polymer 1 1 71 ? ? ? 
PRD_900092 H16   H16 H 0 1 N N N 31.061 -20.768 21.953 -1.039 -2.914 -2.728 ZCD 3 H4  polymer 1 1 72 ? ? ? 
PRD_900092 H17   H17 H 0 1 N N N 30.390 -22.940 21.418 -1.906 -4.884 -1.691 ZCD 3 H4O polymer 1 1 73 ? ? ? 
PRD_900092 H13   H13 H 0 1 N N N 29.420 -19.010 22.160 -0.742 -0.933 -1.291 ZCD 3 H5  polymer 1 1 74 ? ? ? 
PRD_900092 H14   H14 H 0 1 N N N 28.808 -20.604 19.621 -2.872 -1.246 -2.586 ZCD 3 H61 polymer 1 1 75 ? ? ? 
PRD_900092 H15   H15 H 0 1 N N N 28.223 -18.936 19.939 -3.604 -1.977 -1.138 ZCD 3 H62 polymer 1 1 76 ? ? ? 
PRD_900092 H1    H1  H 0 1 N N N 30.205 -20.770 18.370 -4.557 0.420  -2.472 GLA 4 H1  polymer 1 1 77 ? ? ? 
PRD_900092 H10   H10 H 0 1 N N N 31.990 -20.217 16.940 -5.526 2.394  -1.354 GLA 4 H2  polymer 1 1 78 ? ? ? 
PRD_900092 H8    H8  H 0 1 N N N 32.123 -17.409 18.118 -3.489 1.806  0.845  GLA 4 H3  polymer 1 1 79 ? ? ? 
PRD_900092 H6    H6  H 0 1 N N N 31.092 -16.529 16.068 -5.464 1.337  2.243  GLA 4 H4  polymer 1 1 80 ? ? ? 
PRD_900092 H2    H2  H 0 1 N N N 29.658 -17.111 17.996 -4.437 -0.547 1.027  GLA 4 H5  polymer 1 1 81 ? ? ? 
PRD_900092 H3    H3  H 0 1 N N N 28.500 -16.120 16.045 -6.526 -0.902 2.377  GLA 4 H61 polymer 1 1 82 ? ? ? 
PRD_900092 H4    H4  H 0 1 N N N 28.269 -17.756 15.340 -7.482 -0.685 0.891  GLA 4 H62 polymer 1 1 83 ? ? ? 
PRD_900092 H11   H11 H 0 1 N N N 33.665 -19.657 18.471 -3.504 2.698  -2.594 GLA 4 HO2 polymer 1 1 84 ? ? ? 
PRD_900092 H9    H9  H 0 1 N N N 33.990 -18.367 17.103 -3.995 4.114  0.500  GLA 4 HO3 polymer 1 1 85 ? ? ? 
PRD_900092 H7    H7  H 0 1 N N N 31.708 -18.319 14.679 -7.014 2.692  1.031  GLA 4 HO4 polymer 1 1 86 ? ? ? 
PRD_900092 H5    H5  H 0 1 N N N 26.433 -17.052 16.596 -6.986 -2.985 1.302  GLA 4 HO6 polymer 1 1 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 
PRD_900092 C1X   O5X   SING N N 1  
PRD_900092 C1X   O6Y   SING N N 2  
PRD_900092 C1X   C2X   SING N N 3  
PRD_900092 O5X   C5X   SING N N 4  
PRD_900092 C5X   C6X   SING N N 5  
PRD_900092 C5X   C4X   SING N N 6  
PRD_900092 C6X   O6X   SING N N 7  
PRD_900092 C4X   O4X   SING N N 8  
PRD_900092 C4X   C3X   SING N N 9  
PRD_900092 C3X   O3X   SING N N 10 
PRD_900092 C3X   C2X   SING N N 11 
PRD_900092 C2X   O2X   SING N N 12 
PRD_900092 C1Y   O5Y   SING N N 13 
PRD_900092 C1Y   O6    SING N N 14 
PRD_900092 C1Y   C2Y   SING N N 15 
PRD_900092 O5Y   C5Y   SING N N 16 
PRD_900092 C5Y   C4Y   SING N N 17 
PRD_900092 C5Y   C6Y   SING N N 18 
PRD_900092 C6Y   O6Y   SING N N 19 
PRD_900092 C4Y   O4Y   SING N N 20 
PRD_900092 C4Y   C3Y   SING N N 21 
PRD_900092 C3Y   O3Y   SING N N 22 
PRD_900092 C3Y   C2Y   SING N N 23 
PRD_900092 C2Y   O2Y   SING N N 24 
PRD_900092 C1    O5    SING N N 25 
PRD_900092 C1    O1    SING N N 26 
PRD_900092 C1    C2    SING N N 27 
PRD_900092 O1    "C2'" SING N N 28 
PRD_900092 "C2'" "C1'" SING N N 29 
PRD_900092 "C2'" "O2'" SING N N 30 
PRD_900092 "C2'" "C3'" SING N N 31 
PRD_900092 "C1'" "O1'" SING N N 32 
PRD_900092 "O2'" "C5'" SING N N 33 
PRD_900092 "C5'" "C6'" SING N N 34 
PRD_900092 "C5'" "C4'" SING N N 35 
PRD_900092 "C4'" "O4'" SING N N 36 
PRD_900092 "C4'" "C3'" SING N N 37 
PRD_900092 "C3'" "O3'" SING N N 38 
PRD_900092 "C6'" "O6'" SING N N 39 
PRD_900092 O5    C5    SING N N 40 
PRD_900092 C5    C6    SING N N 41 
PRD_900092 C5    C4    SING N N 42 
PRD_900092 C6    O6    SING N N 43 
PRD_900092 C4    O4    SING N N 44 
PRD_900092 C4    C3    SING N N 45 
PRD_900092 C3    C2    SING N N 46 
PRD_900092 C3    O3    SING N N 47 
PRD_900092 C2    O2    SING N N 48 
PRD_900092 C1X   H1    SING N N 49 
PRD_900092 C5X   H2    SING N N 50 
PRD_900092 C6X   H3    SING N N 51 
PRD_900092 C6X   H4    SING N N 52 
PRD_900092 O6X   H5    SING N N 53 
PRD_900092 C4X   H6    SING N N 54 
PRD_900092 O4X   H7    SING N N 55 
PRD_900092 C3X   H8    SING N N 56 
PRD_900092 O3X   H9    SING N N 57 
PRD_900092 C2X   H10   SING N N 58 
PRD_900092 O2X   H11   SING N N 59 
PRD_900092 C1Y   H12   SING N N 60 
PRD_900092 C5Y   H13   SING N N 61 
PRD_900092 C6Y   H14   SING N N 62 
PRD_900092 C6Y   H15   SING N N 63 
PRD_900092 C4Y   H16   SING N N 64 
PRD_900092 O4Y   H17   SING N N 65 
PRD_900092 C3Y   H18   SING N N 66 
PRD_900092 O3Y   H19   SING N N 67 
PRD_900092 C2Y   H20   SING N N 68 
PRD_900092 O2Y   H21   SING N N 69 
PRD_900092 C1    H22   SING N N 70 
PRD_900092 "C1'" H23   SING N N 71 
PRD_900092 "C1'" H24   SING N N 72 
PRD_900092 "O1'" H25   SING N N 73 
PRD_900092 "C5'" H26   SING N N 74 
PRD_900092 "C4'" H27   SING N N 75 
PRD_900092 "O4'" H28   SING N N 76 
PRD_900092 "C3'" H29   SING N N 77 
PRD_900092 "O3'" H30   SING N N 78 
PRD_900092 "C6'" H31   SING N N 79 
PRD_900092 "C6'" H32   SING N N 80 
PRD_900092 "O6'" H33   SING N N 81 
PRD_900092 C5    H34   SING N N 82 
PRD_900092 C6    H35   SING N N 83 
PRD_900092 C6    H36   SING N N 84 
PRD_900092 C4    H37   SING N N 85 
PRD_900092 O4    H38   SING N N 86 
PRD_900092 C3    H39   SING N N 87 
PRD_900092 O3    H40   SING N N 88 
PRD_900092 C2    H41   SING N N 89 
PRD_900092 O2    H42   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 
PRD_900092 InChI            InChI                1.06  "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+/m1/s1" 
PRD_900092 InChIKey         InChI                1.06  UQZIYBXSHAGNOE-JWLFEUNLSA-N                                                                                                                                                                                                                                    
PRD_900092 SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O"                                                                                                
PRD_900092 SMILES           CACTVS               3.385 "OC[CH]1O[CH](OC[CH]2O[CH](OC[CH]3O[CH](O[C]4(CO)O[CH](CO)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"                                                                                                                        
PRD_900092 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O"                                                                                 
PRD_900092 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O"                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900092 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        
;(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{R}

,4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3,4,5-tris(
 oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
;
# 
