data_PRDCC_900034
# 
_chem_comp.id                                    PRD_900034 
_chem_comp.name                                  THIOCELLOBIOSE 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C12 H22 O10 S" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        358.362 
_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_900034 "C1'"  C7  C 0 1 N N R -1.279 10.284 -23.263 -4.219 -0.882 -0.274 SGC 1 C1   polymer 1 1 1  ? ? ? 
PRD_900034 "O1'"  O6  O 0 1 N N N -0.197 9.821  -24.035 -5.357 -1.106 -1.110 SGC 1 O1   polymer 1 1 2  ? ? ? 
PRD_900034 "C2'"  C8  C 0 1 N N R -0.800 11.422 -22.370 -2.991 -1.554 -0.893 SGC 1 C2   polymer 1 1 3  ? ? ? 
PRD_900034 "O2'"  O7  O 0 1 N N N 0.401  11.056 -21.665 -3.201 -2.966 -0.960 SGC 1 O2   polymer 1 1 4  ? ? ? 
PRD_900034 "C3'"  C9  C 0 1 N N R -1.846 11.787 -21.341 -1.765 -1.260 -0.024 SGC 1 C3   polymer 1 1 5  ? ? ? 
PRD_900034 "O3'"  O8  O 0 1 N N N -1.651 13.077 -20.686 -0.600 -1.821 -0.633 SGC 1 O3   polymer 1 1 6  ? ? ? 
PRD_900034 "C4'"  C10 C 0 1 N N S -3.251 11.716 -21.938 -1.595 0.258  0.104  SGC 1 C4   polymer 1 1 7  ? ? ? 
PRD_900034 "C5'"  C11 C 0 1 N N R -3.453 11.044 -23.336 -2.878 0.859  0.685  SGC 1 C5   polymer 1 1 8  ? ? ? 
PRD_900034 "O5'"  O9  O 0 1 N N N -2.248 10.808 -24.138 -3.984 0.522  -0.155 SGC 1 O5   polymer 1 1 9  ? ? ? 
PRD_900034 "C6'"  C12 C 0 1 N N N -4.520 11.921 -24.065 -2.739 2.381  0.760  SGC 1 C6   polymer 1 1 10 ? ? ? 
PRD_900034 "O6'"  O10 O 0 1 N N N -5.552 11.111 -24.526 -3.887 2.932  1.408  SGC 1 O6   polymer 1 1 11 ? ? ? 
PRD_900034 "S4'"  S1  S 0 1 N N N -4.315 10.973 -20.704 -0.202 0.621  1.206  SGC 1 S4   polymer 1 1 12 ? ? ? 
PRD_900034 C2     C2  C 0 1 N N R -6.816 11.756 -20.144 1.919  1.512  -0.275 BGC 2 C2   polymer 1 1 13 ? ? ? 
PRD_900034 C3     C3  C 0 1 N N S -7.904 12.850 -20.046 3.171  1.164  -1.087 BGC 2 C3   polymer 1 1 14 ? ? ? 
PRD_900034 C4     C4  C 0 1 N N S -7.374 13.800 -18.967 4.097  0.298  -0.228 BGC 2 C4   polymer 1 1 15 ? ? ? 
PRD_900034 C5     C5  C 0 1 N N R -5.889 14.240 -19.298 3.337  -0.949 0.231  BGC 2 C5   polymer 1 1 16 ? ? ? 
PRD_900034 C6     C6  C 0 1 N N N -5.377 15.168 -18.184 4.236  -1.791 1.139  BGC 2 C6   polymer 1 1 17 ? ? ? 
PRD_900034 C1     C1  C 0 1 N N S -5.426 12.320 -20.457 1.242  0.219  0.185  BGC 2 C1   polymer 1 1 18 ? ? ? 
PRD_900034 O2     O1  O 0 1 N N N -7.232 10.935 -21.204 1.014  2.260  -1.091 BGC 2 O2   polymer 1 1 19 ? ? ? 
PRD_900034 O3     O2  O 0 1 N N N -9.217 12.277 -19.991 3.849  2.366  -1.459 BGC 2 O3   polymer 1 1 20 ? ? ? 
PRD_900034 O4     O3  O 0 1 N N N -8.308 14.875 -18.706 5.235  -0.094 -0.999 BGC 2 O4   polymer 1 1 21 ? ? ? 
PRD_900034 O5     O4  O 0 1 N N N -4.964 13.186 -19.394 2.168  -0.554 0.952  BGC 2 O5   polymer 1 1 22 ? ? ? 
PRD_900034 O6     O5  O 0 1 N N N -4.014 15.507 -18.360 3.572  -3.013 1.467  BGC 2 O6   polymer 1 1 23 ? ? ? 
PRD_900034 "H1'"  H12 H 0 1 N N N -1.698 9.479  -22.641 -4.405 -1.305 0.714  SGC 1 H1   polymer 1 1 24 ? ? ? 
PRD_900034 "HO1'" H19 H 0 0 N N N 0.471  9.462  -23.462 -6.173 -0.707 -0.778 SGC 1 H1O  polymer 1 1 25 ? ? ? 
PRD_900034 "H2'"  H13 H 0 1 N N N -0.605 12.302 -23.000 -2.828 -1.161 -1.897 SGC 1 H2   polymer 1 1 26 ? ? ? 
PRD_900034 "HO2'" H20 H 0 0 N N N 0.680  11.780 -21.116 -3.966 -3.225 -1.492 SGC 1 H2O  polymer 1 1 27 ? ? ? 
PRD_900034 "H3'"  H14 H 0 1 N N N -1.801 11.015 -20.559 -1.906 -1.695 0.965  SGC 1 H3   polymer 1 1 28 ? ? ? 
PRD_900034 "HO3'" H21 H 0 0 N N N -2.350 13.223 -20.059 -0.671 -2.767 -0.818 SGC 1 H3O  polymer 1 1 29 ? ? ? 
PRD_900034 "H4'"  H15 H 0 1 N N N -3.615 12.750 -22.029 -1.405 0.687  -0.880 SGC 1 H4   polymer 1 1 30 ? ? ? 
PRD_900034 "H5'"  H16 H 0 1 N N N -3.925 10.068 -23.148 -3.046 0.460  1.685  SGC 1 H5   polymer 1 1 31 ? ? ? 
PRD_900034 "H6'2" H17 H 0 0 N N N -4.924 12.665 -23.363 -1.844 2.637  1.326  SGC 1 H62  polymer 1 1 32 ? ? ? 
PRD_900034 "H6'1" H18 H 0 0 N N N -4.051 12.437 -24.916 -2.661 2.789  -0.248 SGC 1 H61  polymer 1 1 33 ? ? ? 
PRD_900034 "HO6'" H22 H 0 0 N N N -6.201 11.645 -24.969 -3.867 3.896  1.491  SGC 1 H6   polymer 1 1 34 ? ? ? 
PRD_900034 H2     H2  H 0 1 N N N -6.779 11.197 -19.198 2.201  2.106  0.594  BGC 2 H2   polymer 1 1 35 ? ? ? 
PRD_900034 H3     H3  H 0 1 N N N -7.843 13.411 -20.990 2.883  0.615  -1.983 BGC 2 H3   polymer 1 1 36 ? ? ? 
PRD_900034 H4     H4  H 0 1 N N N -7.305 13.204 -18.045 4.425  0.866  0.642  BGC 2 H4   polymer 1 1 37 ? ? ? 
PRD_900034 H5     H5  H 0 1 N N N -5.910 14.810 -20.239 3.045  -1.538 -0.639 BGC 2 H5   polymer 1 1 38 ? ? ? 
PRD_900034 H61    H6  H 0 1 N N N -5.976 16.091 -18.188 5.170  -2.012 0.621  BGC 2 H6C1 polymer 1 1 39 ? ? ? 
PRD_900034 H62    H7  H 0 1 N N N -5.494 14.659 -17.216 4.450  -1.236 2.052  BGC 2 H6C2 polymer 1 1 40 ? ? ? 
PRD_900034 H1     H1  H 0 1 N N N -5.466 12.871 -21.408 0.924  -0.355 -0.685 BGC 2 H1   polymer 1 1 41 ? ? ? 
PRD_900034 HO2    H8  H 0 1 N N N -8.094 10.583 -21.013 0.195  2.511  -0.642 BGC 2 HB   polymer 1 1 42 ? ? ? 
PRD_900034 HO3    H9  H 0 1 N N N -9.863 12.971 -19.931 3.317  2.966  -1.999 BGC 2 HC   polymer 1 1 43 ? ? ? 
PRD_900034 HO4    H10 H 0 1 N N N -7.954 15.447 -18.035 5.762  0.648  -1.327 BGC 2 HD   polymer 1 1 44 ? ? ? 
PRD_900034 HO6    H11 H 0 1 N N N -3.736 16.079 -17.654 4.086  -3.597 2.042  BGC 2 H6   polymer 1 1 45 ? ? ? 
# 
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_900034 C1    "S4'"  SING N N 1  
PRD_900034 C1    C2     SING N N 2  
PRD_900034 C1    O5     SING N N 3  
PRD_900034 C2    O2     SING N N 4  
PRD_900034 C2    C3     SING N N 5  
PRD_900034 C3    O3     SING N N 6  
PRD_900034 C3    C4     SING N N 7  
PRD_900034 C4    O4     SING N N 8  
PRD_900034 C4    C5     SING N N 9  
PRD_900034 C5    O5     SING N N 10 
PRD_900034 C5    C6     SING N N 11 
PRD_900034 C6    O6     SING N N 12 
PRD_900034 "C1'" "O5'"  SING N N 13 
PRD_900034 "C1'" "O1'"  SING N N 14 
PRD_900034 "C1'" "C2'"  SING N N 15 
PRD_900034 "C2'" "C3'"  SING N N 16 
PRD_900034 "C2'" "O2'"  SING N N 17 
PRD_900034 "C3'" "C4'"  SING N N 18 
PRD_900034 "C3'" "O3'"  SING N N 19 
PRD_900034 "C4'" "C5'"  SING N N 20 
PRD_900034 "C4'" "S4'"  SING N N 21 
PRD_900034 "C5'" "O5'"  SING N N 22 
PRD_900034 "C5'" "C6'"  SING N N 23 
PRD_900034 "C6'" "O6'"  SING N N 24 
PRD_900034 C1    H1     SING N N 25 
PRD_900034 C2    H2     SING N N 26 
PRD_900034 C3    H3     SING N N 27 
PRD_900034 C4    H4     SING N N 28 
PRD_900034 C5    H5     SING N N 29 
PRD_900034 C6    H61    SING N N 30 
PRD_900034 C6    H62    SING N N 31 
PRD_900034 O2    HO2    SING N N 32 
PRD_900034 O3    HO3    SING N N 33 
PRD_900034 O4    HO4    SING N N 34 
PRD_900034 O6    HO6    SING N N 35 
PRD_900034 "C1'" "H1'"  SING N N 36 
PRD_900034 "C2'" "H2'"  SING N N 37 
PRD_900034 "C3'" "H3'"  SING N N 38 
PRD_900034 "C4'" "H4'"  SING N N 39 
PRD_900034 "C5'" "H5'"  SING N N 40 
PRD_900034 "C6'" "H6'2" SING N N 41 
PRD_900034 "C6'" "H6'1" SING N N 42 
PRD_900034 "O1'" "HO1'" SING N N 43 
PRD_900034 "O2'" "HO2'" SING N N 44 
PRD_900034 "O3'" "HO3'" SING N N 45 
PRD_900034 "O6'" "HO6'" SING N N 46 
# 
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_900034 InChI            InChI                1.06  "InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" 
PRD_900034 InChIKey         InChI                1.06  VDQIIPZYLPYPNM-QRZGKKJRSA-N                                                                                                                  
PRD_900034 SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"                                                      
PRD_900034 SMILES           CACTVS               3.385 "OC[CH]1O[CH](S[CH]2[CH](CO)O[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"                                                                      
PRD_900034 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O"                                                   
PRD_900034 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)O)CO)O)O)O)O"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900034 
_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~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxida
 nyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol
;
# 
