data_PRDCC_900099
# 
_chem_comp.id                                    PRD_900099 
_chem_comp.name                                  "methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C13 H24 O10 S" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        372.389 
_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_900099 S22 S1  S 0 1 N N N 27.478 33.551 35.264 0.073  -1.256 -1.042 U2A 1 S2   polymer 1 1 1  ? ? ? 
PRD_900099 C22 C7  C 0 1 N N R 28.448 33.563 33.762 -1.371 -0.766 -0.060 U2A 1 C2   polymer 1 1 2  ? ? ? 
PRD_900099 C21 C8  C 0 1 N N R 28.416 34.918 32.975 -1.614 0.737  -0.223 U2A 1 C1   polymer 1 1 3  ? ? ? 
PRD_900099 O21 O6  O 0 1 N N N 27.141 35.309 32.432 -0.490 1.459  0.282  U2A 1 O1   polymer 1 1 4  ? ? ? 
PRD_900099 C27 C9  C 0 1 N N N 27.078 36.594 31.795 -0.540 2.865  0.030  U2A 1 C7   polymer 1 1 5  ? ? ? 
PRD_900099 O25 O7  O 0 1 N N N 29.435 34.932 31.927 -2.786 1.110  0.504  U2A 1 O5   polymer 1 1 6  ? ? ? 
PRD_900099 C23 C10 C 0 1 N N S 29.920 33.299 34.175 -2.605 -1.530 -0.549 U2A 1 C3   polymer 1 1 7  ? ? ? 
PRD_900099 O23 O8  O 0 1 N N N 30.098 32.084 34.943 -2.417 -2.930 -0.333 U2A 1 O3   polymer 1 1 8  ? ? ? 
PRD_900099 C24 C11 C 0 1 N N S 30.938 33.383 33.012 -3.832 -1.052 0.234  U2A 1 C4   polymer 1 1 9  ? ? ? 
PRD_900099 O24 O9  O 0 1 N N N 32.275 33.087 33.464 -5.001 -1.706 -0.264 U2A 1 O4   polymer 1 1 10 ? ? ? 
PRD_900099 C25 C12 C 0 1 N N R 30.835 34.767 32.326 -3.980 0.462  0.060  U2A 1 C5   polymer 1 1 11 ? ? ? 
PRD_900099 C26 C13 C 0 1 N N N 31.885 34.937 31.165 -5.168 0.957  0.887  U2A 1 C6   polymer 1 1 12 ? ? ? 
PRD_900099 O26 O10 O 0 1 N N N 31.437 35.876 30.174 -5.377 2.348  0.636  U2A 1 O6   polymer 1 1 13 ? ? ? 
PRD_900099 C12 C1  C 0 1 N N R 25.454 32.860 33.593 2.583  -1.649 -0.026 BGC 2 C2   polymer 1 1 14 ? ? ? 
PRD_900099 C13 C2  C 0 1 N N S 24.339 31.819 33.225 3.776  -1.070 0.741  BGC 2 C3   polymer 1 1 15 ? ? ? 
PRD_900099 C14 C3  C 0 1 N N S 24.716 30.318 33.439 4.222  0.231  0.065  BGC 2 C4   polymer 1 1 16 ? ? ? 
PRD_900099 C15 C4  C 0 1 N N R 25.385 30.168 34.839 3.038  1.201  0.014  BGC 2 C5   polymer 1 1 17 ? ? ? 
PRD_900099 C16 C5  C 0 1 N N N 25.811 28.750 35.116 3.458  2.480  -0.713 BGC 2 C6   polymer 1 1 18 ? ? ? 
PRD_900099 C11 C6  C 0 1 N N S 26.042 32.474 34.945 1.464  -0.606 -0.074 BGC 2 C1   polymer 1 1 19 ? ? ? 
PRD_900099 O12 O1  O 0 1 N N N 24.921 34.242 33.619 2.114  -2.824 0.637  BGC 2 O2   polymer 1 1 20 ? ? ? 
PRD_900099 O13 O2  O 0 1 N N N 24.053 32.113 31.840 4.854  -2.009 0.728  BGC 2 O3   polymer 1 1 21 ? ? ? 
PRD_900099 O14 O3  O 0 1 N N N 23.638 29.288 33.399 5.288  0.817  0.815  BGC 2 O4   polymer 1 1 22 ? ? ? 
PRD_900099 O15 O5  O 0 1 N N N 26.479 31.107 34.930 1.953  0.589  -0.686 BGC 2 O5   polymer 1 1 23 ? ? ? 
PRD_900099 O16 O4  O 0 1 N N N 26.305 28.683 36.505 2.388  3.425  -0.671 BGC 2 O6   polymer 1 1 24 ? ? ? 
PRD_900099 H12 H12 H 0 1 N N N 28.079 32.747 33.123 -1.193 -0.995 0.990  U2A 1 H2   polymer 1 1 25 ? ? ? 
PRD_900099 H13 H13 H 0 1 N N N 28.703 35.689 33.705 -1.752 0.971  -1.279 U2A 1 H1   polymer 1 1 26 ? ? ? 
PRD_900099 H14 H14 H 0 1 N N N 26.057 36.771 31.426 -0.643 3.039  -1.041 U2A 1 H14  polymer 1 1 27 ? ? ? 
PRD_900099 H15 H15 H 0 1 N N N 27.346 37.376 32.520 -1.394 3.297  0.552  U2A 1 H15  polymer 1 1 28 ? ? ? 
PRD_900099 H16 H16 H 0 1 N N N 27.783 36.620 30.951 0.378  3.332  0.387  U2A 1 H16  polymer 1 1 29 ? ? ? 
PRD_900099 H17 H17 H 0 1 N N N 30.183 34.129 34.848 -2.753 -1.342 -1.612 U2A 1 H3   polymer 1 1 30 ? ? ? 
PRD_900099 H18 H18 H 0 1 N N N 29.462 32.059 35.648 -3.161 -3.476 -0.620 U2A 1 HO3  polymer 1 1 31 ? ? ? 
PRD_900099 H19 H19 H 0 1 N N N 30.645 32.628 32.268 -3.704 -1.287 1.290  U2A 1 H4   polymer 1 1 32 ? ? ? 
PRD_900099 H20 H20 H 0 1 N N N 32.288 32.231 33.876 -5.817 -1.450 0.188  U2A 1 HO4  polymer 1 1 33 ? ? ? 
PRD_900099 H21 H21 H 0 1 N N N 31.070 35.527 33.086 -4.148 0.692  -0.992 U2A 1 H5   polymer 1 1 34 ? ? ? 
PRD_900099 H22 H22 H 0 1 N N N 32.045 33.961 30.684 -6.062 0.399  0.609  U2A 1 H61  polymer 1 1 35 ? ? ? 
PRD_900099 H23 H23 H 0 1 N N N 32.833 35.295 31.592 -4.960 0.807  1.947  U2A 1 H62  polymer 1 1 36 ? ? ? 
PRD_900099 H24 H24 H 0 1 N N N 32.093 35.953 29.491 -6.116 2.730  1.128  U2A 1 HO6  polymer 1 1 37 ? ? ? 
PRD_900099 H2  H2  H 0 1 N N N 26.247 32.793 32.833 2.890  -1.901 -1.041 BGC 2 H2   polymer 1 1 38 ? ? ? 
PRD_900099 H3  H3  H 0 1 N N N 23.453 32.039 33.839 3.483  -0.864 1.770  BGC 2 H3   polymer 1 1 39 ? ? ? 
PRD_900099 H5  H5  H 0 1 N N N 25.471 30.057 32.683 4.562  0.017  -0.948 BGC 2 H4   polymer 1 1 40 ? ? ? 
PRD_900099 H7  H7  H 0 1 N N N 24.628 30.442 35.589 2.724  1.445  1.029  BGC 2 H5   polymer 1 1 41 ? ? ? 
PRD_900099 H8  H8  H 0 1 N N N 24.954 28.072 34.992 4.336  2.903  -0.226 BGC 2 H6C1 polymer 1 1 42 ? ? ? 
PRD_900099 H9  H9  H 0 1 N N N 26.612 28.459 34.421 3.696  2.246  -1.751 BGC 2 H6C2 polymer 1 1 43 ? ? ? 
PRD_900099 H11 H11 H 0 1 N N N 25.315 32.662 35.749 1.129  -0.385 0.939  BGC 2 H1   polymer 1 1 44 ? ? ? 
PRD_900099 H1  H1  H 0 1 N N N 25.618 34.847 33.844 1.355  -3.241 0.207  BGC 2 HB   polymer 1 1 45 ? ? ? 
PRD_900099 H4  H4  H 0 1 N N N 23.829 33.032 31.751 4.642  -2.857 1.140  BGC 2 HC   polymer 1 1 46 ? ? ? 
PRD_900099 H6  H6  H 0 1 N N N 24.015 28.428 33.544 6.070  0.254  0.892  BGC 2 HD   polymer 1 1 47 ? ? ? 
PRD_900099 H10 H10 H 0 1 N N N 26.580 27.795 36.701 2.555  4.231  -1.178 BGC 2 H6   polymer 1 1 48 ? ? ? 
# 
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_900099 O26 C26 SING N N 1  
PRD_900099 C26 C25 SING N N 2  
PRD_900099 C27 O21 SING N N 3  
PRD_900099 O13 C13 SING N N 4  
PRD_900099 O25 C25 SING N N 5  
PRD_900099 O25 C21 SING N N 6  
PRD_900099 C25 C24 SING N N 7  
PRD_900099 O21 C21 SING N N 8  
PRD_900099 C21 C22 SING N N 9  
PRD_900099 C24 O24 SING N N 10 
PRD_900099 C24 C23 SING N N 11 
PRD_900099 C13 C14 SING N N 12 
PRD_900099 C13 C12 SING N N 13 
PRD_900099 O14 C14 SING N N 14 
PRD_900099 C14 C15 SING N N 15 
PRD_900099 C12 O12 SING N N 16 
PRD_900099 C12 C11 SING N N 17 
PRD_900099 C22 C23 SING N N 18 
PRD_900099 C22 S22 SING N N 19 
PRD_900099 C23 O23 SING N N 20 
PRD_900099 C15 O15 SING N N 21 
PRD_900099 C15 C16 SING N N 22 
PRD_900099 O15 C11 SING N N 23 
PRD_900099 C11 S22 SING N N 24 
PRD_900099 C16 O16 SING N N 25 
PRD_900099 O12 H1  SING N N 26 
PRD_900099 C12 H2  SING N N 27 
PRD_900099 C13 H3  SING N N 28 
PRD_900099 O13 H4  SING N N 29 
PRD_900099 C14 H5  SING N N 30 
PRD_900099 O14 H6  SING N N 31 
PRD_900099 C15 H7  SING N N 32 
PRD_900099 C16 H8  SING N N 33 
PRD_900099 C16 H9  SING N N 34 
PRD_900099 O16 H10 SING N N 35 
PRD_900099 C11 H11 SING N N 36 
PRD_900099 C22 H12 SING N N 37 
PRD_900099 C21 H13 SING N N 38 
PRD_900099 C27 H14 SING N N 39 
PRD_900099 C27 H15 SING N N 40 
PRD_900099 C27 H16 SING N N 41 
PRD_900099 C23 H17 SING N N 42 
PRD_900099 O23 H18 SING N N 43 
PRD_900099 C24 H19 SING N N 44 
PRD_900099 O24 H20 SING N N 45 
PRD_900099 C25 H21 SING N N 46 
PRD_900099 C26 H22 SING N N 47 
PRD_900099 C26 H23 SING N N 48 
PRD_900099 O26 H24 SING N N 49 
# 
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_900099 SMILES           ACDLabs              12.01 "OC1C(OC(C(C1O)O)CO)SC2C(O)C(O)C(OC2OC)CO"                                                                                                              
PRD_900099 InChI            InChI                1.03  
;InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-
 ,8+,9+,10-,11-,12-,13+/m1/s1
;
PRD_900099 InChIKey         InChI                1.03  WAYOKHSZGNFKSX-VHGSIDFWSA-N                                                                                                                             
PRD_900099 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O"                                                                  
PRD_900099 SMILES           CACTVS               3.385 "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O"                                                                                
PRD_900099 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"                                                              
PRD_900099 SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)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_900099 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside"                                                                                                           
PRD_900099 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-4,5-bi
 s(oxidanyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol
;
# 
