data_PRDCC_900109
# 
_chem_comp.id                                    PRD_900109 
_chem_comp.name                                  thioditaloside 
_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_900109 C1  C6  C 0 1 N N S 22.152 39.076 33.540 1.344  0.392  -0.458 SDY 1 C1  polymer 1 1 1  ? ? ? 
PRD_900109 C2  C4  C 0 1 N N S 23.082 40.135 32.986 2.529  1.200  -0.994 SDY 1 C2  polymer 1 1 2  ? ? ? 
PRD_900109 O2  O1  O 0 1 N N N 22.633 41.429 33.427 2.954  2.139  -0.004 SDY 1 O2  polymer 1 1 3  ? ? ? 
PRD_900109 C3  C5  C 0 1 N N S 24.505 39.878 33.469 3.681  0.245  -1.322 SDY 1 C3  polymer 1 1 4  ? ? ? 
PRD_900109 O3  O2  O 0 1 N N N 25.367 40.958 33.057 4.816  0.996  -1.754 SDY 1 O3  polymer 1 1 5  ? ? ? 
PRD_900109 C4  C1  C 0 1 N N R 24.526 39.742 34.992 4.042  -0.553 -0.065 SDY 1 C4  polymer 1 1 6  ? ? ? 
PRD_900109 O4  O3  O 0 1 N N N 24.305 41.027 35.606 4.507  0.340  0.949  SDY 1 O4  polymer 1 1 7  ? ? ? 
PRD_900109 C5  C2  C 0 1 N N R 23.456 38.750 35.450 2.798  -1.292 0.435  SDY 1 C5  polymer 1 1 8  ? ? ? 
PRD_900109 O5  O5  O 0 1 N N N 22.153 39.138 34.962 1.756  -0.349 0.692  SDY 1 O5  polymer 1 1 9  ? ? ? 
PRD_900109 C6  C3  C 0 1 N N N 23.420 38.701 36.975 3.136  -2.043 1.725  SDY 1 C6  polymer 1 1 10 ? ? ? 
PRD_900109 O6  O4  O 0 1 N N N 22.327 37.869 37.383 2.011  -2.826 2.129  SDY 1 O6  polymer 1 1 11 ? ? ? 
PRD_900109 SAW S1  S 0 1 N N N 20.517 39.479 32.996 -0.000 1.521  0.000  TWJ 2 S1  polymer 1 1 12 ? ? ? 
PRD_900109 CAL C7  C 0 1 N N S 19.668 37.947 33.289 -1.344 0.392  0.458  TWJ 2 C1  polymer 1 1 13 ? ? ? 
PRD_900109 OAM O6  O 0 1 N N N 20.154 36.940 32.381 -1.756 -0.349 -0.692 TWJ 2 O5  polymer 1 1 14 ? ? ? 
PRD_900109 CAN C8  C 0 1 N N R 19.529 35.677 32.639 -2.798 -1.292 -0.436 TWJ 2 C5  polymer 1 1 15 ? ? ? 
PRD_900109 CAU C9  C 0 1 N N N 20.186 34.655 31.720 -3.135 -2.044 -1.725 TWJ 2 C6  polymer 1 1 16 ? ? ? 
PRD_900109 OAV O7  O 0 1 N N N 21.560 34.502 32.084 -2.010 -2.826 -2.129 TWJ 2 O6  polymer 1 1 17 ? ? ? 
PRD_900109 CAO C10 C 0 1 N N R 18.029 35.784 32.372 -4.042 -0.553 0.064  TWJ 2 C4  polymer 1 1 18 ? ? ? 
PRD_900109 OAT O8  O 0 1 N N N 17.805 36.158 31.017 -4.507 0.340  -0.950 TWJ 2 O4  polymer 1 1 19 ? ? ? 
PRD_900109 CAP C11 C 0 1 N N S 17.430 36.828 33.316 -3.681 0.245  1.322  TWJ 2 C3  polymer 1 1 20 ? ? ? 
PRD_900109 OAS O9  O 0 1 N N N 16.036 36.986 33.052 -4.818 0.995  1.755  TWJ 2 O3  polymer 1 1 21 ? ? ? 
PRD_900109 CAQ C12 C 0 1 N N S 18.154 38.165 33.166 -2.529 1.200  0.994  TWJ 2 C2  polymer 1 1 22 ? ? ? 
PRD_900109 OAR O10 O 0 1 N N N 17.853 38.782 31.903 -2.954 2.139  0.005  TWJ 2 O2  polymer 1 1 23 ? ? ? 
PRD_900109 H11 H11 H 0 1 N N N 22.406 38.077 33.155 0.994  -0.296 -1.228 SDY 1 H1  polymer 1 1 24 ? ? ? 
PRD_900109 H6  H6  H 0 1 N N N 23.066 40.086 31.887 2.229  1.732  -1.897 SDY 1 H2  polymer 1 1 25 ? ? ? 
PRD_900109 H7  H7  H 0 1 N N N 24.859 38.934 33.029 3.373  -0.440 -2.112 SDY 1 H3  polymer 1 1 26 ? ? ? 
PRD_900109 H1  H1  H 0 1 N N N 25.511 39.354 35.293 4.824  -1.274 -0.302 SDY 1 H4  polymer 1 1 27 ? ? ? 
PRD_900109 H9  H9  H 0 1 N N N 24.320 40.934 36.551 5.294  0.843  0.700  SDY 1 HO4 polymer 1 1 28 ? ? ? 
PRD_900109 H2  H2  H 0 1 N N N 23.715 37.751 35.070 2.468  -2.002 -0.323 SDY 1 H5  polymer 1 1 29 ? ? ? 
PRD_900109 H3  H3  H 0 1 N N N 24.364 38.284 37.354 3.990  -2.698 1.551  SDY 1 H61 polymer 1 1 30 ? ? ? 
PRD_900109 H4  H4  H 0 1 N N N 23.281 39.716 37.375 3.381  -1.327 2.509  SDY 1 H62 polymer 1 1 31 ? ? ? 
PRD_900109 H10 H10 H 0 1 N N N 22.294 37.831 38.332 2.154  -3.330 2.941  SDY 1 HO6 polymer 1 1 32 ? ? ? 
PRD_900109 H8  H8  H 0 1 N N N 26.251 40.791 33.361 4.657  1.531  -2.544 SDY 1 HO3 polymer 1 1 33 ? ? ? 
PRD_900109 H5  H5  H 0 1 N N N 21.746 41.578 33.121 2.273  2.776  0.252  SDY 1 HO2 polymer 1 1 34 ? ? ? 
PRD_900109 H12 H12 H 0 1 N N N 19.901 37.663 34.326 -0.994 -0.296 1.228  TWJ 2 H1  polymer 1 1 35 ? ? ? 
PRD_900109 H13 H13 H 0 1 N N N 19.688 35.377 33.685 -2.468 -2.002 0.323  TWJ 2 H5  polymer 1 1 36 ? ? ? 
PRD_900109 H14 H14 H 0 1 N N N 20.119 35.002 30.678 -3.989 -2.699 -1.551 TWJ 2 H61 polymer 1 1 37 ? ? ? 
PRD_900109 H15 H15 H 0 1 N N N 19.671 33.688 31.819 -3.380 -1.327 -2.509 TWJ 2 H62 polymer 1 1 38 ? ? ? 
PRD_900109 H16 H16 H 0 1 N N N 21.971 33.865 31.511 -2.152 -3.330 -2.942 TWJ 2 HO6 polymer 1 1 39 ? ? ? 
PRD_900109 H17 H17 H 0 1 N N N 17.562 34.810 32.580 -4.824 -1.274 0.303  TWJ 2 H4  polymer 1 1 40 ? ? ? 
PRD_900109 H18 H18 H 0 1 N N N 16.871 36.223 30.856 -5.294 0.843  -0.701 TWJ 2 HO4 polymer 1 1 41 ? ? ? 
PRD_900109 H19 H19 H 0 1 N N N 17.570 36.476 34.349 -3.374 -0.440 2.112  TWJ 2 H3  polymer 1 1 42 ? ? ? 
PRD_900109 H20 H20 H 0 1 N N N 15.673 37.636 33.643 -4.660 1.525  2.548  TWJ 2 HO3 polymer 1 1 43 ? ? ? 
PRD_900109 H21 H21 H 0 1 N N N 17.833 38.826 33.984 -2.229 1.731  1.897  TWJ 2 H2  polymer 1 1 44 ? ? ? 
PRD_900109 H22 H22 H 0 1 N N N 16.915 38.915 31.831 -2.271 2.773  -0.255 TWJ 2 HO2 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_900109 OAT CAO SING N N 1  
PRD_900109 CAU OAV SING N N 2  
PRD_900109 CAU CAN SING N N 3  
PRD_900109 OAR CAQ SING N N 4  
PRD_900109 CAO CAN SING N N 5  
PRD_900109 CAO CAP SING N N 6  
PRD_900109 OAM CAN SING N N 7  
PRD_900109 OAM CAL SING N N 8  
PRD_900109 C2  O2  SING N N 9  
PRD_900109 C2  C3  SING N N 10 
PRD_900109 C2  C1  SING N N 11 
PRD_900109 SAW CAL SING N N 12 
PRD_900109 SAW C1  SING N N 13 
PRD_900109 OAS CAP SING N N 14 
PRD_900109 O3  C3  SING N N 15 
PRD_900109 CAQ CAL SING N N 16 
PRD_900109 CAQ CAP SING N N 17 
PRD_900109 C3  C4  SING N N 18 
PRD_900109 C1  O5  SING N N 19 
PRD_900109 O5  C5  SING N N 20 
PRD_900109 C4  C5  SING N N 21 
PRD_900109 C4  O4  SING N N 22 
PRD_900109 C5  C6  SING N N 23 
PRD_900109 C6  O6  SING N N 24 
PRD_900109 C4  H1  SING N N 25 
PRD_900109 C5  H2  SING N N 26 
PRD_900109 C6  H3  SING N N 27 
PRD_900109 C6  H4  SING N N 28 
PRD_900109 O2  H5  SING N N 29 
PRD_900109 C2  H6  SING N N 30 
PRD_900109 C3  H7  SING N N 31 
PRD_900109 O3  H8  SING N N 32 
PRD_900109 O4  H9  SING N N 33 
PRD_900109 O6  H10 SING N N 34 
PRD_900109 C1  H11 SING N N 35 
PRD_900109 CAL H12 SING N N 36 
PRD_900109 CAN H13 SING N N 37 
PRD_900109 CAU H14 SING N N 38 
PRD_900109 CAU H15 SING N N 39 
PRD_900109 OAV H16 SING N N 40 
PRD_900109 CAO H17 SING N N 41 
PRD_900109 OAT H18 SING N N 42 
PRD_900109 CAP H19 SING N N 43 
PRD_900109 OAS H20 SING N N 44 
PRD_900109 CAQ H21 SING N N 45 
PRD_900109 OAR H22 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_900109 SMILES           ACDLabs              12.01 "C1(C(CO)OC(C(O)C1O)SC2OC(CO)C(C(O)C2O)O)O"                                                                                                    
PRD_900109 InChI            InChI                1.03  
;InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9
 +,10+,11+,12+/m1/s1
;
PRD_900109 InChIKey         InChI                1.03  SYKYBMOFPMXDRQ-RUDFYBKXSA-N                                                                                                                    
PRD_900109 SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O"                                                         
PRD_900109 SMILES           CACTVS               3.385 "OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"                                                                        
PRD_900109 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]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O"                                                   
PRD_900109 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)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_900109 "SYSTEMATIC NAME" ACDLabs              12.01 "beta-D-talopyranosyl 1-thio-beta-D-talopyranoside"                                                                                                                 
PRD_900109 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;(2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxida
 nyl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
;
# 
