data_PRDCC_900103
# 
_chem_comp.id                                    PRD_900103 
_chem_comp.name                                  
;beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr
 anose
;
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C20 H34 O14 S3" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        594.671 
_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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900103 S13  S13  S 0 1 N N N 19.893 65.129 31.123 5.100  0.262  1.643  S4   TWY 1  1 1 polymer 1 ? ? ? 
PRD_900103 C44  C44  C 0 1 N N R 18.791 64.051 30.135 5.837  0.990  0.154  C4   TWY 2  1 1 polymer 1 ? ? ? 
PRD_900103 C54  C54  C 0 1 N N N 19.659 63.182 29.206 6.612  -0.086 -0.612 C5   TWY 3  1 1 polymer 1 ? ? ? 
PRD_900103 O54  O54  O 0 1 N N N 18.930 62.582 28.080 7.240  0.502  -1.753 O5   TWY 4  1 1 polymer 1 ? ? ? 
PRD_900103 C14  C14  C 0 1 N N R 18.278 63.673 27.350 8.185  1.525  -1.436 C1   TWY 5  1 1 polymer 1 ? ? ? 
PRD_900103 O14  O14  O 0 1 N N N 17.922 63.429 25.990 8.769  2.024  -2.641 O1   TWY 6  1 1 polymer 1 ? ? ? 
PRD_900103 C24  C24  C 0 1 N N R 17.111 64.042 28.271 7.473  2.666  -0.704 C2   TWY 7  1 1 polymer 1 ? ? ? 
PRD_900103 O24  O24  O 0 1 N N N 16.085 64.776 27.599 8.427  3.665  -0.335 O2   TWY 8  1 1 polymer 1 ? ? ? 
PRD_900103 C34  C34  C 0 1 N N R 17.733 64.885 29.373 6.798  2.113  0.555  C3   TWY 9  1 1 polymer 1 ? ? ? 
PRD_900103 O34  O34  O 0 1 N N N 16.703 65.359 30.240 6.070  3.158  1.205  O3   TWY 10 1 1 polymer 1 ? ? ? 
PRD_900103 S43  S43  S 0 1 N N N 18.208 63.041 36.790 -0.018 -2.993 -0.001 S4   TWY 11 2 1 polymer 1 ? ? ? 
PRD_900103 C43  C43  C 0 1 N N R 18.066 63.307 34.984 1.184  -1.866 0.759  C4   TWY 12 2 1 polymer 1 ? ? ? 
PRD_900103 C53  C53  C 0 1 N N N 19.436 62.960 34.391 1.893  -1.061 -0.334 C5   TWY 13 2 1 polymer 1 ? ? ? 
PRD_900103 O53  O53  O 0 1 N N N 19.637 63.337 33.004 2.879  -0.216 0.263  O5   TWY 14 2 1 polymer 1 ? ? ? 
PRD_900103 C13  C13  C 0 1 N N S 19.452 64.743 32.848 3.903  -0.923 0.969  C1   TWY 15 2 1 polymer 1 ? ? ? 
PRD_900103 C23  C23  C 0 1 N N R 17.988 65.056 33.165 3.274  -1.720 2.114  C2   TWY 16 2 1 polymer 1 ? ? ? 
PRD_900103 O23  O23  O 0 1 N N N 17.708 66.416 32.851 4.286  -2.472 2.786  O2   TWY 17 2 1 polymer 1 ? ? ? 
PRD_900103 C33  C33  C 0 1 N N R 17.661 64.752 34.634 2.222  -2.676 1.542  C3   TWY 18 2 1 polymer 1 ? ? ? 
PRD_900103 O33  O33  O 0 1 N N N 16.256 64.953 34.831 1.577  -3.372 2.611  O3   TWY 19 2 1 polymer 1 ? ? ? 
PRD_900103 S42  S42  S 0 1 N N N 12.490 61.627 38.808 -5.127 0.278  -1.636 S4   TWY 20 3 1 polymer 1 ? ? ? 
PRD_900103 C42  C42  C 0 1 N N R 14.208 62.257 38.674 -3.946 -0.924 -0.965 C4   TWY 21 3 1 polymer 1 ? ? ? 
PRD_900103 C52  C52  C 0 1 N N N 14.399 63.081 37.384 -2.851 -0.187 -0.189 C5   TWY 22 3 1 polymer 1 ? ? ? 
PRD_900103 O52  O52  O 0 1 N N N 15.773 63.569 37.337 -1.891 -1.130 0.290  O5   TWY 23 3 1 polymer 1 ? ? ? 
PRD_900103 C12  C12  C 0 1 N N S 16.578 62.407 37.195 -1.226 -1.861 -0.743 C1   TWY 24 3 1 polymer 1 ? ? ? 
PRD_900103 C22  C22  C 0 1 N N R 16.650 61.711 38.543 -2.256 -2.666 -1.541 C2   TWY 25 3 1 polymer 1 ? ? ? 
PRD_900103 O22  O22  O 0 1 N N N 17.649 60.675 38.497 -1.602 -3.353 -2.609 O2   TWY 26 3 1 polymer 1 ? ? ? 
PRD_900103 C32  C32  C 0 1 N N R 15.261 61.135 38.784 -3.306 -1.709 -2.113 C3   TWY 27 3 1 polymer 1 ? ? ? 
PRD_900103 O32  O32  O 0 1 N N N 15.220 60.536 40.073 -4.312 -2.459 -2.798 O3   TWY 28 3 1 polymer 1 ? ? ? 
PRD_900103 C11  C11  C 0 1 N N S 11.991 62.798 40.132 -5.879 0.988  -0.145 C1B  XYP 29 4 1 polymer 1 ? ? ? 
PRD_900103 C21  C21  C 0 1 N N R 10.494 63.124 40.026 -6.824 2.125  -0.542 C2B  XYP 30 4 1 polymer 1 ? ? ? 
PRD_900103 C31  C31  C 0 1 N N S 9.962  63.765 41.319 -7.500 2.679  0.716  C3B  XYP 31 4 1 polymer 1 ? ? ? 
PRD_900103 C41  C41  C 0 1 N N R 10.500 63.078 42.579 -8.230 1.539  1.434  C4B  XYP 32 4 1 polymer 1 ? ? ? 
PRD_900103 C51  C51  C 0 1 N N N 12.027 62.998 42.550 -7.230 0.426  1.754  C5B  XYP 33 4 1 polymer 1 ? ? ? 
PRD_900103 O21  O21  O 0 1 N N N 10.312 64.044 38.939 -6.080 3.164  -1.182 O2B  XYP 34 4 1 polymer 1 ? ? ? 
PRD_900103 O31  O31  O 0 1 N N N 8.531  63.704 41.341 -8.440 3.691  0.347  O3B  XYP 35 4 1 polymer 1 ? ? ? 
PRD_900103 O41  O41  O 0 1 N N N 10.096 63.834 43.720 -8.804 2.030  2.647  O4B  XYP 36 4 1 polymer 1 ? ? ? 
PRD_900103 O51  O51  O 0 1 N N N 12.386 62.197 41.399 -6.615 -0.023 0.545  O5B  XYP 37 4 1 polymer 1 ? ? ? 
PRD_900103 H44  H44  H 0 1 N N N 18.219 63.382 30.795 5.049  1.394  -0.483 H4   TWY 38 1 1 polymer 1 ? ? ? 
PRD_900103 H54  H54  H 0 1 N N N 20.453 63.820 28.792 7.372  -0.519 0.039  H51  TWY 39 1 1 polymer 1 ? ? ? 
PRD_900103 H54A H54A H 0 0 N N N 20.041 62.350 29.816 5.924  -0.867 -0.937 H52  TWY 40 1 1 polymer 1 ? ? ? 
PRD_900103 H14  H14  H 0 1 N N N 18.976 64.504 27.170 8.965  1.114  -0.796 H1   TWY 41 1 1 polymer 1 ? ? ? 
PRD_900103 HO14 HO14 H 0 0 N N N 16.977 63.375 25.915 9.237  1.353  -3.158 HO1  TWY 42 1 1 polymer 1 ? ? ? 
PRD_900103 H24  H24  H 0 1 N N N 16.615 63.137 28.651 6.720  3.105  -1.358 H2   TWY 43 1 1 polymer 1 ? ? ? 
PRD_900103 HO24 HO24 H 0 0 N N N 15.367 64.939 28.199 8.896  4.056  -1.084 HO2  TWY 44 1 1 polymer 1 ? ? ? 
PRD_900103 H34  H34  H 0 1 N N N 18.246 65.758 28.943 7.555  1.719  1.232  H3   TWY 45 1 1 polymer 1 ? ? ? 
PRD_900103 HO34 HO34 H 0 0 N N N 17.051 65.464 31.118 6.618  3.906  1.480  HO3  TWY 46 1 1 polymer 1 ? ? ? 
PRD_900103 H43  H43  H 0 1 N N N 17.271 62.672 34.566 0.667  -1.185 1.436  H4   TWY 47 2 1 polymer 1 ? ? ? 
PRD_900103 H53  H53  H 0 1 N N N 20.196 63.485 34.988 2.374  -1.744 -1.033 H51  TWY 48 2 1 polymer 1 ? ? ? 
PRD_900103 H53A H53A H 0 0 N N N 19.509 61.863 34.420 1.164  -0.450 -0.866 H52  TWY 49 2 1 polymer 1 ? ? ? 
PRD_900103 H13  H13  H 0 1 N N N 20.076 65.350 33.520 4.411  -1.604 0.287  H1   TWY 50 2 1 polymer 1 ? ? ? 
PRD_900103 H23  H23  H 0 1 N N N 17.348 64.410 32.546 2.800  -1.036 2.817  H2   TWY 51 2 1 polymer 1 ? ? ? 
PRD_900103 HO23 HO23 H 0 0 N N N 17.646 66.920 33.654 4.986  -1.929 3.174  HO2  TWY 52 2 1 polymer 1 ? ? ? 
PRD_900103 H33  H33  H 0 1 N N N 18.226 65.423 35.297 2.702  -3.393 0.877  H3   TWY 53 2 1 polymer 1 ? ? ? 
PRD_900103 HO33 HO33 H 0 0 N N N 16.069 64.997 35.761 2.176  -3.907 3.149  HO3  TWY 54 2 1 polymer 1 ? ? ? 
PRD_900103 H42  H42  H 0 1 N N N 14.369 62.924 39.534 -4.466 -1.612 -0.298 H4   TWY 55 3 1 polymer 1 ? ? ? 
PRD_900103 H52A H52A H 0 0 N N N 13.700 63.931 37.377 -3.296 0.340  0.656  H51  TWY 56 3 1 polymer 1 ? ? ? 
PRD_900103 H52  H52  H 0 1 N N N 14.200 62.448 36.507 -2.359 0.530  -0.846 H52  TWY 57 3 1 polymer 1 ? ? ? 
PRD_900103 H12  H12  H 0 1 N N N 16.194 61.703 36.442 -0.713 -1.166 -1.408 H1   TWY 58 3 1 polymer 1 ? ? ? 
PRD_900103 H22  H22  H 0 1 N N N 16.934 62.395 39.357 -2.740 -3.389 -0.885 H2   TWY 59 3 1 polymer 1 ? ? ? 
PRD_900103 HO22 HO22 H 0 0 N N N 17.869 60.487 37.592 -0.923 -3.977 -2.319 HO2  TWY 60 3 1 polymer 1 ? ? ? 
PRD_900103 H32  H32  H 0 1 N N N 15.037 60.369 38.027 -2.831 -1.017 -2.808 H3   TWY 61 3 1 polymer 1 ? ? ? 
PRD_900103 HO32 HO32 H 0 0 N N N 15.211 59.590 39.983 -3.977 -2.982 -3.539 HO3  TWY 62 3 1 polymer 1 ? ? ? 
PRD_900103 H11  H11  H 0 1 N N N 12.493 63.772 40.039 -5.096 1.377  0.506  H1B  XYP 63 4 1 polymer 1 ? ? ? 
PRD_900103 H21  H21  H 0 1 N N N 9.939  62.189 39.857 -7.583 1.745  -1.227 H2B  XYP 64 4 1 polymer 1 ? ? ? 
PRD_900103 H31  H31  H 0 1 N N N 10.309 64.809 41.323 -6.746 3.105  1.377  H3B  XYP 65 4 1 polymer 1 ? ? ? 
PRD_900103 H41  H41  H 0 1 N N N 10.097 62.055 42.625 -9.018 1.149  0.790  H4B  XYP 66 4 1 polymer 1 ? ? ? 
PRD_900103 H51  H51  H 0 1 N N N 12.461 64.005 42.465 -6.465 0.807  2.431  H5B1 XYP 67 4 1 polymer 1 ? ? ? 
PRD_900103 H51A H51A H 0 0 N N N 12.413 62.548 43.476 -7.752 -0.406 2.227  H5B2 XYP 68 4 1 polymer 1 ? ? ? 
PRD_900103 HO21 HO21 H 0 0 N N N 10.272 64.931 39.277 -5.621 2.882  -1.985 HO2B XYP 69 4 1 polymer 1 ? ? ? 
PRD_900103 HO31 HO31 H 0 0 N N N 8.228  63.690 42.241 -8.906 4.086  1.097  HO3B XYP 70 4 1 polymer 1 ? ? ? 
PRD_900103 HO41 HO41 H 0 0 N N N 10.006 63.255 44.468 -9.283 1.360  3.155  HO4B XYP 71 4 1 polymer 1 ? ? ? 
# 
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_900103 O21 C21  SING N N 1  
PRD_900103 O21 HO21 SING N N 2  
PRD_900103 C21 C11  SING N N 3  
PRD_900103 C21 C31  SING N N 4  
PRD_900103 C21 H21  SING N N 5  
PRD_900103 C31 O31  SING N N 6  
PRD_900103 C31 C41  SING N N 7  
PRD_900103 C31 H31  SING N N 8  
PRD_900103 O31 HO31 SING N N 9  
PRD_900103 C51 C41  SING N N 10 
PRD_900103 C41 O41  SING N N 11 
PRD_900103 C41 H41  SING N N 12 
PRD_900103 O41 HO41 SING N N 13 
PRD_900103 O51 C51  SING N N 14 
PRD_900103 C51 H51  SING N N 15 
PRD_900103 C51 H51A SING N N 16 
PRD_900103 C11 O51  SING N N 17 
PRD_900103 S42 C11  SING N N 18 
PRD_900103 C11 H11  SING N N 19 
PRD_900103 C42 S42  SING N N 20 
PRD_900103 C52 C42  SING N N 21 
PRD_900103 C42 C32  SING N N 22 
PRD_900103 C42 H42  SING N N 23 
PRD_900103 C22 C32  SING N N 24 
PRD_900103 C32 O32  SING N N 25 
PRD_900103 C32 H32  SING N N 26 
PRD_900103 O32 HO32 SING N N 27 
PRD_900103 C12 C22  SING N N 28 
PRD_900103 O22 C22  SING N N 29 
PRD_900103 C22 H22  SING N N 30 
PRD_900103 O22 HO22 SING N N 31 
PRD_900103 O52 C52  SING N N 32 
PRD_900103 C52 H52  SING N N 33 
PRD_900103 C52 H52A SING N N 34 
PRD_900103 C12 O52  SING N N 35 
PRD_900103 S43 C12  SING N N 36 
PRD_900103 C12 H12  SING N N 37 
PRD_900103 C43 S43  SING N N 38 
PRD_900103 C53 C43  SING N N 39 
PRD_900103 C33 C43  SING N N 40 
PRD_900103 C43 H43  SING N N 41 
PRD_900103 C23 C33  SING N N 42 
PRD_900103 C33 O33  SING N N 43 
PRD_900103 C33 H33  SING N N 44 
PRD_900103 O33 HO33 SING N N 45 
PRD_900103 C13 C23  SING N N 46 
PRD_900103 O23 C23  SING N N 47 
PRD_900103 C23 H23  SING N N 48 
PRD_900103 O23 HO23 SING N N 49 
PRD_900103 O53 C53  SING N N 50 
PRD_900103 C53 H53  SING N N 51 
PRD_900103 C53 H53A SING N N 52 
PRD_900103 C13 O53  SING N N 53 
PRD_900103 S13 C13  SING N N 54 
PRD_900103 C13 H13  SING N N 55 
PRD_900103 C44 S13  SING N N 56 
PRD_900103 C54 C44  SING N N 57 
PRD_900103 C34 C44  SING N N 58 
PRD_900103 C44 H44  SING N N 59 
PRD_900103 O54 C54  SING N N 60 
PRD_900103 C54 H54  SING N N 61 
PRD_900103 C54 H54A SING N N 62 
PRD_900103 C14 O54  SING N N 63 
PRD_900103 O14 C14  SING N N 64 
PRD_900103 C14 C24  SING N N 65 
PRD_900103 C14 H14  SING N N 66 
PRD_900103 O14 HO14 SING N N 67 
PRD_900103 O24 C24  SING N N 68 
PRD_900103 C24 C34  SING N N 69 
PRD_900103 C24 H24  SING N N 70 
PRD_900103 O24 HO24 SING N N 71 
PRD_900103 C34 O34  SING N N 72 
PRD_900103 C34 H34  SING N N 73 
PRD_900103 O34 HO34 SING N N 74 
# 
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_900103 SMILES           ACDLabs              10.04 "S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C4OCC(SC3OCC(O)C(O)C3O)C(O)C4O"                                                                                                                                                   
PRD_900103 SMILES_CANONICAL CACTVS               3.341 
;O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[
C@H](O)[C@H]1O
;
PRD_900103 SMILES           CACTVS               3.341 "O[CH]1CO[CH](S[CH]2CO[CH](S[CH]3CO[CH](S[CH]4CO[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O"                                                                                                       
PRD_900103 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;C1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@H]([C@@H]
([C@H]4O)O)O)O)O)O
;
PRD_900103 SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)SC2COC(C(C2O)O)SC3COC(C(C3O)O)SC4COC(C(C4O)O)O)O)O)O"                                                                                                                                                   
PRD_900103 InChI            InChI                1.03  
;InChI=1S/C20H34O14S3/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)1
3(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+/m1/s1
;
PRD_900103 InChIKey         InChI                1.03  DHSTUGPKLPBXEA-SVRBUABSSA-N                                                                                                                                                                                           
# 
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_900103 "SYSTEMATIC NAME" ACDLabs              10.04 
;beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr
anose
;
PRD_900103 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]sulfanyl-oxan-
3-yl]sulfanyl-4,5-dihydroxy-oxan-3-yl]sulfanyloxane-3,4,5-triol
;
# 
