data_PRDCC_900071
# 
_chem_comp.id                                    PRD_900071 
_chem_comp.name                                  
;[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-yl]methoxy
 ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate
;
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C12 H22 O26 S5" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        742.612 
_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_900071 C08 C4  C 0 1 N N N -58.128 27.116 -51.884 -0.695 0.844  -0.488 TWD 1 C6   polymer 1 1 1  ? ? ? 
PRD_900071 C09 C5  C 0 1 N N S -58.077 28.598 -52.350 -2.061 0.482  0.099  TWD 1 C5   polymer 1 1 2  ? ? ? 
PRD_900071 C11 C6  C 0 1 N N R -56.000 29.981 -51.755 -3.488 -1.384 0.581  TWD 1 C1   polymer 1 1 3  ? ? ? 
PRD_900071 C13 C7  C 0 1 N N S -56.649 30.227 -50.408 -4.648 -0.761 -0.202 TWD 1 C2   polymer 1 1 4  ? ? ? 
PRD_900071 C19 C8  C 0 1 N N R -58.088 30.577 -50.592 -4.529 0.765  -0.147 TWD 1 C3   polymer 1 1 5  ? ? ? 
PRD_900071 C25 C9  C 0 1 N N S -58.834 29.489 -51.353 -3.163 1.180  -0.703 TWD 1 C4   polymer 1 1 6  ? ? ? 
PRD_900071 O07 O3  O 0 1 N N N -58.458 26.195 -52.995 0.337  0.289  0.329  TWD 1 O6   polymer 1 1 7  ? ? ? 
PRD_900071 O10 O4  O 0 1 N N N -56.665 28.945 -52.645 -2.248 -0.933 0.032  TWD 1 O5   polymer 1 1 8  ? ? ? 
PRD_900071 O12 O5  O 0 1 N N N -55.749 31.162 -52.396 -3.574 -0.992 1.952  TWD 1 O1   polymer 1 1 9  ? ? ? 
PRD_900071 O14 O6  O 0 1 N N N -55.885 31.279 -49.719 -5.888 -1.165 0.381  TWD 1 O2   polymer 1 1 10 ? ? ? 
PRD_900071 O16 O7  O 0 1 N N N -54.704 30.387 -47.412 -5.725 -3.600 0.167  TWD 1 O16  polymer 1 1 11 ? ? ? 
PRD_900071 O17 O8  O 0 1 N N N -53.362 32.133 -49.004 -7.816 -2.518 0.277  TWD 1 O17  polymer 1 1 12 ? ? ? 
PRD_900071 O18 O9  O 0 1 N N N -53.706 29.601 -49.841 -6.284 -2.243 -1.678 TWD 1 O18  polymer 1 1 13 ? ? ? 
PRD_900071 O20 O10 O 0 1 N N N -58.763 30.640 -49.305 -5.564 1.353  -0.936 TWD 1 O3   polymer 1 1 14 ? ? ? 
PRD_900071 O22 O11 O 0 1 N N N -57.492 32.184 -47.504 -6.151 2.501  1.038  TWD 1 O22  polymer 1 1 15 ? ? ? 
PRD_900071 O23 O12 O 0 1 N N N -60.180 32.058 -47.449 -5.062 3.735  -0.650 TWD 1 O23  polymer 1 1 16 ? ? ? 
PRD_900071 O24 O13 O 0 1 N N N -58.960 33.361 -49.494 -7.242 2.995  -1.156 TWD 1 O24  polymer 1 1 17 ? ? ? 
PRD_900071 O26 O14 O 0 1 N N N -60.025 30.031 -51.946 -3.012 2.596  -0.590 TWD 1 O4   polymer 1 1 18 ? ? ? 
PRD_900071 S15 S1  S 0 1 N N N -54.420 30.856 -49.008 -6.517 -2.381 -0.283 TWD 1 S15  polymer 1 1 19 ? ? ? 
PRD_900071 S21 S2  S 0 1 N N N -58.853 32.073 -48.452 -6.104 2.661  -0.373 TWD 1 S21  polymer 1 1 20 ? ? ? 
PRD_900071 C03 C1  C 0 1 N N N -58.737 21.600 -54.513 3.255  -0.526 -3.322 TWA 2 C6   polymer 1 1 21 ? ? ? 
PRD_900071 C04 C2  C 0 1 N N R -57.837 22.634 -53.933 3.157  0.175  -1.966 TWA 2 C5   polymer 1 1 22 ? ? ? 
PRD_900071 C06 C3  C 0 1 N N R -57.950 24.866 -52.907 1.659  0.570  -0.134 TWA 2 C1   polymer 1 1 23 ? ? ? 
PRD_900071 C31 C10 C 0 1 N N S -57.825 24.267 -51.500 2.678  0.037  0.877  TWA 2 C2   polymer 1 1 24 ? ? ? 
PRD_900071 C37 C11 C 0 1 N N R -56.869 23.092 -51.590 4.093  0.289  0.345  TWA 2 C3   polymer 1 1 25 ? ? ? 
PRD_900071 C43 C12 C 0 1 N N R -57.273 22.089 -52.615 4.236  -0.374 -1.028 TWA 2 C4   polymer 1 1 26 ? ? ? 
PRD_900071 O02 O1  O 0 1 N N N -59.373 22.141 -55.652 2.328  0.068  -4.234 TWA 2 O6   polymer 1 1 27 ? ? ? 
PRD_900071 O05 O2  O 0 1 N N N -58.622 23.926 -53.801 1.867  -0.065 -1.398 TWA 2 O5   polymer 1 1 28 ? ? ? 
PRD_900071 O32 O15 O 0 1 N N N -59.129 23.805 -51.067 2.480  -1.366 1.060  TWA 2 O2   polymer 1 1 29 ? ? ? 
PRD_900071 O34 O16 O 0 1 N N N -58.094 23.893 -48.508 0.163  -1.401 1.856  TWA 2 O34  polymer 1 1 30 ? ? ? 
PRD_900071 O35 O17 O 0 1 N N N -59.542 21.757 -49.321 1.673  -3.126 2.404  TWA 2 O35  polymer 1 1 31 ? ? ? 
PRD_900071 O36 O18 O 0 1 N N N -60.785 24.131 -48.924 1.940  -0.803 3.285  TWA 2 O36  polymer 1 1 32 ? ? ? 
PRD_900071 O38 O19 O 0 1 N N N -55.497 23.585 -51.781 4.315  1.696  0.225  TWA 2 O3   polymer 1 1 33 ? ? ? 
PRD_900071 O40 O20 O 0 1 N N N -53.097 24.431 -50.803 4.963  3.726  1.232  TWA 2 O40  polymer 1 1 34 ? ? ? 
PRD_900071 O41 O21 O 0 1 N N N -53.835 21.840 -50.561 4.464  1.679  2.577  TWA 2 O41  polymer 1 1 35 ? ? ? 
PRD_900071 O42 O22 O 0 1 N N N -55.038 23.757 -49.055 6.472  1.919  1.366  TWA 2 O42  polymer 1 1 36 ? ? ? 
PRD_900071 O44 O23 O 0 1 N N N -56.297 20.997 -52.847 5.527  -0.084 -1.566 TWA 2 O4   polymer 1 1 37 ? ? ? 
PRD_900071 O46 O24 O 0 1 N N N -57.072 20.107 -50.361 6.201  -2.334 -2.264 TWA 2 O46  polymer 1 1 38 ? ? ? 
PRD_900071 O47 O25 O 0 1 N N N -54.651 19.368 -51.337 7.800  -0.670 -1.788 TWA 2 O47  polymer 1 1 39 ? ? ? 
PRD_900071 O48 O26 O 0 1 N N N -56.910 18.316 -52.363 6.345  -1.656 -0.011 TWA 2 O48  polymer 1 1 40 ? ? ? 
PRD_900071 S33 S3  S 0 1 N N N -59.388 23.393 -49.463 1.599  -1.716 2.251  TWA 2 S33  polymer 1 1 41 ? ? ? 
PRD_900071 S39 S4  S 0 1 N N N -54.380 23.409 -50.543 5.004  2.319  1.429  TWA 2 S39  polymer 1 1 42 ? ? ? 
PRD_900071 S45 S5  S 0 1 N N N -56.234 19.691 -51.734 6.555  -1.183 -1.335 TWA 2 S45  polymer 1 1 43 ? ? ? 
PRD_900071 H5  H5  H 0 1 N N N -58.894 27.016 -51.101 -0.616 0.442  -1.498 TWD 1 H61  polymer 1 1 44 ? ? ? 
PRD_900071 H6  H6  H 0 1 N N N -57.146 26.839 -51.473 -0.590 1.929  -0.520 TWD 1 H62  polymer 1 1 45 ? ? ? 
PRD_900071 H7  H7  H 0 1 N N N -58.631 28.646 -53.299 -2.107 0.806  1.138  TWD 1 H5   polymer 1 1 46 ? ? ? 
PRD_900071 H8  H8  H 0 1 N N N -55.018 29.548 -51.514 -3.544 -2.470 0.509  TWD 1 H1   polymer 1 1 47 ? ? ? 
PRD_900071 H9  H9  H 0 1 N N N -56.586 29.299 -49.820 -4.607 -1.094 -1.239 TWD 1 HO6  polymer 1 1 48 ? ? ? 
PRD_900071 H10 H10 H 0 1 N N N -58.180 31.534 -51.127 -4.621 1.101  0.885  TWD 1 H3   polymer 1 1 49 ? ? ? 
PRD_900071 H11 H11 H 0 1 N N N -59.183 28.795 -50.574 -3.092 0.887  -1.751 TWD 1 H4   polymer 1 1 50 ? ? ? 
PRD_900071 H16 H16 H 0 1 N N N -55.335 31.768 -51.793 -2.869 -1.350 2.508  TWD 1 HO1  polymer 1 1 51 ? ? ? 
PRD_900071 H17 H17 H 0 1 N N N -60.475 30.577 -51.312 -2.165 2.929  -0.920 TWD 1 HO4  polymer 1 1 52 ? ? ? 
PRD_900071 H18 H18 H 0 1 N N N -54.205 30.943 -46.825 -6.045 -4.435 -0.202 TWD 1 H18  polymer 1 1 53 ? ? ? 
PRD_900071 H19 H19 H 0 1 N N N -59.895 32.115 -46.545 -5.308 4.613  -0.330 TWD 1 H19  polymer 1 1 54 ? ? ? 
PRD_900071 H1  H1  H 0 1 N N N -59.494 21.309 -53.770 4.267  -0.421 -3.713 TWA 2 H6C1 polymer 1 1 55 ? ? ? 
PRD_900071 H2  H2  H 0 1 N N N -58.148 20.717 -54.802 3.019  -1.584 -3.203 TWA 2 H6C2 polymer 1 1 56 ? ? ? 
PRD_900071 H3  H3  H 0 1 N N N -56.998 22.804 -54.624 3.301  1.247  -2.099 TWA 2 H5   polymer 1 1 57 ? ? ? 
PRD_900071 H4  H4  H 0 1 N N N -56.914 24.921 -53.274 1.785  1.647  -0.244 TWA 2 H1   polymer 1 1 58 ? ? ? 
PRD_900071 H12 H12 H 0 1 N N N -57.426 25.024 -50.808 2.549  0.551  1.829  TWA 2 H2   polymer 1 1 59 ? ? ? 
PRD_900071 H13 H13 H 0 1 N N N -56.900 22.585 -50.614 4.822  -0.138 1.033  TWA 2 H3   polymer 1 1 60 ? ? ? 
PRD_900071 H14 H14 H 0 1 N N N -58.135 21.580 -52.159 4.116  -1.452 -0.927 TWA 2 H4   polymer 1 1 61 ? ? ? 
PRD_900071 H15 H15 H 0 1 N N N -59.951 21.490 -56.032 2.336  -0.328 -5.116 TWA 2 H6   polymer 1 1 62 ? ? ? 
PRD_900071 H20 H20 H 0 1 N N N -57.708 23.139 -48.077 -0.486 -1.589 2.548  TWA 2 H20  polymer 1 1 63 ? ? ? 
PRD_900071 H21 H21 H 0 1 N N N -54.552 24.467 -48.652 7.006  2.266  2.093  TWA 2 H21  polymer 1 1 64 ? ? ? 
PRD_900071 H22 H22 H 0 1 N N N -57.768 19.478 -50.211 6.797  -3.092 -2.197 TWA 2 H22  polymer 1 1 65 ? ? ? 
# 
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_900071 O02 C03 SING N N 1  
PRD_900071 C03 C04 SING N N 2  
PRD_900071 C04 O05 SING N N 3  
PRD_900071 C04 C43 SING N N 4  
PRD_900071 O05 C06 SING N N 5  
PRD_900071 O07 C06 SING N N 6  
PRD_900071 O07 C08 SING N N 7  
PRD_900071 C06 C31 SING N N 8  
PRD_900071 O44 C43 SING N N 9  
PRD_900071 O44 S45 SING N N 10 
PRD_900071 O10 C09 SING N N 11 
PRD_900071 O10 C11 SING N N 12 
PRD_900071 C43 C37 SING N N 13 
PRD_900071 O12 C11 SING N N 14 
PRD_900071 O48 S45 DOUB N N 15 
PRD_900071 C09 C08 SING N N 16 
PRD_900071 C09 C25 SING N N 17 
PRD_900071 O26 C25 SING N N 18 
PRD_900071 O38 C37 SING N N 19 
PRD_900071 O38 S39 SING N N 20 
PRD_900071 C11 C13 SING N N 21 
PRD_900071 S45 O47 DOUB N N 22 
PRD_900071 S45 O46 SING N N 23 
PRD_900071 C37 C31 SING N N 24 
PRD_900071 C31 O32 SING N N 25 
PRD_900071 C25 C19 SING N N 26 
PRD_900071 O32 S33 SING N N 27 
PRD_900071 O40 S39 DOUB N N 28 
PRD_900071 C19 C13 SING N N 29 
PRD_900071 C19 O20 SING N N 30 
PRD_900071 O41 S39 DOUB N N 31 
PRD_900071 S39 O42 SING N N 32 
PRD_900071 C13 O14 SING N N 33 
PRD_900071 O18 S15 DOUB N N 34 
PRD_900071 O14 S15 SING N N 35 
PRD_900071 O24 S21 DOUB N N 36 
PRD_900071 S33 O35 DOUB N N 37 
PRD_900071 S33 O36 DOUB N N 38 
PRD_900071 S33 O34 SING N N 39 
PRD_900071 O20 S21 SING N N 40 
PRD_900071 S15 O17 DOUB N N 41 
PRD_900071 S15 O16 SING N N 42 
PRD_900071 S21 O22 DOUB N N 43 
PRD_900071 S21 O23 SING N N 44 
PRD_900071 C03 H1  SING N N 45 
PRD_900071 C03 H2  SING N N 46 
PRD_900071 C04 H3  SING N N 47 
PRD_900071 C06 H4  SING N N 48 
PRD_900071 C08 H5  SING N N 49 
PRD_900071 C08 H6  SING N N 50 
PRD_900071 C09 H7  SING N N 51 
PRD_900071 C11 H8  SING N N 52 
PRD_900071 C13 H9  SING N N 53 
PRD_900071 C19 H10 SING N N 54 
PRD_900071 C25 H11 SING N N 55 
PRD_900071 C31 H12 SING N N 56 
PRD_900071 C37 H13 SING N N 57 
PRD_900071 C43 H14 SING N N 58 
PRD_900071 O02 H15 SING N N 59 
PRD_900071 O12 H16 SING N N 60 
PRD_900071 O26 H17 SING N N 61 
PRD_900071 O16 H18 SING N N 62 
PRD_900071 O23 H19 SING N N 63 
PRD_900071 O34 H20 SING N N 64 
PRD_900071 O42 H21 SING N N 65 
PRD_900071 O46 H22 SING N N 66 
# 
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_900071 SMILES           ACDLabs              12.01 "C(C1OC(C(OS(O)(=O)=O)C(C1OS(O)(=O)=O)OS(=O)(=O)O)OCC2C(C(C(C(O2)O)OS(O)(=O)=O)OS(=O)(O)=O)O)O"                                                                                                                                                                           
PRD_900071 InChI            InChI                1.03  
;InChI=1S/C12H22O26S5/c13-1-3-6(34-39(16,17)18)8(36-41(22,23)24)10(38-43(28,29)30)12(33-3)31-2-4-5(14)7(35-40(19,20)21)9

(11(15)32-4)37-42(25,26)27/h3-15H,1-2H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t3-,4+,5+,6-,7-,8-,
 9+,10+,11-,12-/m1/s1
;
PRD_900071 InChIKey         InChI                1.03  SNMGREPYXWHBJB-FDEZJODUSA-N                                                                                                                                                                                                                                               
PRD_900071 SMILES_CANONICAL CACTVS               3.385 
;OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(
 =O)=O)[C@@H]1O[S](O)(=O)=O
;
PRD_900071 SMILES           CACTVS               3.385 
;OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S
 ](O)(=O)=O
;
PRD_900071 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)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(
 =O)(=O)O)OS(=O)(=O)O)O
;
PRD_900071 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=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 
PRD_900071 "SYSTEMATIC NAME" ACDLabs              12.01 "2,3-di-O-sulfo-6-O-(2,3,4-tri-O-sulfo-beta-D-altropyranosyl)-alpha-L-glucopyranose"                                                                                                      
PRD_900071 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-yl]methoxy
 ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate
;
# 
