data_PRDCC_900098
# 
_chem_comp.id                                    PRD_900098 
_chem_comp.name                                  "methyl 6-S-beta-D-glucopyranosyl-6-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_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_900098 S1  S1  S 0 1 N N N 26.293 28.119 36.605 0.410  0.784  0.481  S6   U1Y 1  1 1 polymer 1 ? ? ? 
PRD_900098 C11 C7  C 0 1 N N R 25.909 31.477 33.601 -3.947 1.078  0.191  C1   U1Y 2  1 1 polymer 1 ? ? ? 
PRD_900098 O1  O6  O 0 1 N N N 24.688 31.256 32.968 -4.392 2.331  -0.331 O1   U1Y 3  1 1 polymer 1 ? ? ? 
PRD_900098 C7  C8  C 0 1 N N N 24.477 32.433 32.162 -3.678 3.460  0.177  C7   U1Y 4  1 1 polymer 1 ? ? ? 
PRD_900098 O51 O7  O 0 1 N N N 25.601 30.553 34.598 -2.605 0.833  -0.237 O5   U1Y 5  1 1 polymer 1 ? ? ? 
PRD_900098 C51 C9  C 0 1 N N S 26.501 30.393 35.636 -2.050 -0.389 0.253  C5   U1Y 6  1 1 polymer 1 ? ? ? 
PRD_900098 C41 C10 C 0 1 N N S 27.134 31.719 36.102 -2.884 -1.567 -0.257 C4   U1Y 7  1 1 polymer 1 ? ? ? 
PRD_900098 O41 O8  O 0 1 N N N 28.497 31.613 36.604 -2.366 -2.786 0.278  O4   U1Y 8  1 1 polymer 1 ? ? ? 
PRD_900098 C31 C11 C 0 1 N N S 27.407 32.690 35.015 -4.337 -1.387 0.193  C3   U1Y 9  1 1 polymer 1 ? ? ? 
PRD_900098 O31 O9  O 0 1 N N N 27.868 33.847 35.688 -5.137 -2.444 -0.341 O3   U1Y 10 1 1 polymer 1 ? ? ? 
PRD_900098 C21 C12 C 0 1 N N R 26.160 32.848 34.231 -4.857 -0.041 -0.322 C2   U1Y 11 1 1 polymer 1 ? ? ? 
PRD_900098 O21 O10 O 0 1 N N N 26.441 33.849 33.292 -6.188 0.170  0.153  O2   U1Y 12 1 1 polymer 1 ? ? ? 
PRD_900098 C61 C13 C 0 1 N N N 25.517 29.684 36.579 -0.610 -0.530 -0.242 C6   U1Y 13 1 1 polymer 1 ? ? ? 
PRD_900098 C2  C3  C 0 1 N N R 24.934 25.730 36.967 3.019  1.564  0.209  C2   BGC 14 2 1 polymer 1 ? ? ? 
PRD_900098 C3  C6  C 0 1 N N S 24.262 24.574 36.187 4.417  1.247  -0.330 C3   BGC 15 2 1 polymer 1 ? ? ? 
PRD_900098 C4  C4  C 0 1 N N S 23.739 25.033 34.808 4.852  -0.127 0.186  C4   BGC 16 2 1 polymer 1 ? ? ? 
PRD_900098 C5  C1  C 0 1 N N R 24.929 25.597 34.031 3.816  -1.173 -0.235 C5   BGC 17 2 1 polymer 1 ? ? ? 
PRD_900098 C6  C2  C 0 1 N N N 24.644 26.006 32.591 4.212  -2.539 0.328  C6   BGC 18 2 1 polymer 1 ? ? ? 
PRD_900098 C1  C5  C 0 1 N N S 25.889 26.486 36.012 2.053  0.454  -0.213 C1   BGC 19 2 1 polymer 1 ? ? ? 
PRD_900098 O2  O5  O 0 1 N N N 25.665 25.304 38.160 2.573  2.813  -0.325 O2   BGC 20 2 1 polymer 1 ? ? ? 
PRD_900098 O3  O4  O 0 1 N N N 23.223 23.951 36.962 5.340  2.241  0.121  O3   BGC 21 2 1 polymer 1 ? ? ? 
PRD_900098 O4  O3  O 0 1 N N N 23.120 23.984 34.041 6.124  -0.466 -0.369 O4   BGC 22 2 1 polymer 1 ? ? ? 
PRD_900098 O5  O2  O 0 1 N N N 25.347 26.766 34.716 2.532  -0.802 0.273  O5   BGC 23 2 1 polymer 1 ? ? ? 
PRD_900098 O6  O1  O 0 1 N N N 23.770 27.132 32.595 3.310  -3.535 -0.159 O6   BGC 24 2 1 polymer 1 ? ? ? 
PRD_900098 H12 H12 H 0 1 N N N 26.768 31.170 32.987 -3.982 1.104  1.280  H1   U1Y 25 1 1 polymer 1 ? ? ? 
PRD_900098 H13 H13 H 0 1 N N N 23.524 32.342 31.621 -4.076 4.372  -0.267 H71  U1Y 26 1 1 polymer 1 ? ? ? 
PRD_900098 H14 H14 H 0 1 N N N 24.447 33.321 32.811 -3.792 3.504  1.260  H72  U1Y 27 1 1 polymer 1 ? ? ? 
PRD_900098 H15 H15 H 0 1 N N N 25.300 32.535 31.439 -2.622 3.364  -0.073 H73  U1Y 28 1 1 polymer 1 ? ? ? 
PRD_900098 H16 H16 H 0 1 N N N 27.303 29.692 35.362 -2.061 -0.382 1.343  H5   U1Y 29 1 1 polymer 1 ? ? ? 
PRD_900098 H17 H17 H 0 1 N N N 26.484 32.180 36.860 -2.840 -1.600 -1.346 H4   U1Y 30 1 1 polymer 1 ? ? ? 
PRD_900098 H18 H18 H 0 1 N N N 28.519 31.007 37.335 -2.847 -3.576 -0.004 HO4  U1Y 31 1 1 polymer 1 ? ? ? 
PRD_900098 H19 H19 H 0 1 N N N 28.197 32.290 34.362 -4.387 -1.407 1.281  H3   U1Y 32 1 1 polymer 1 ? ? ? 
PRD_900098 H20 H20 H 0 1 N N N 28.668 33.643 36.158 -6.071 -2.393 -0.096 HO3  U1Y 33 1 1 polymer 1 ? ? ? 
PRD_900098 H21 H21 H 0 1 N N N 25.320 33.122 34.886 -4.853 -0.043 -1.412 H2   U1Y 34 1 1 polymer 1 ? ? ? 
PRD_900098 H22 H22 H 0 1 N N N 26.587 34.673 33.741 -6.578 1.007  -0.132 HO2  U1Y 35 1 1 polymer 1 ? ? ? 
PRD_900098 H23 H23 H 0 1 N N N 25.485 30.150 37.575 -0.590 -0.449 -1.329 H61  U1Y 36 1 1 polymer 1 ? ? ? 
PRD_900098 H24 H24 H 0 1 N N N 24.500 29.638 36.162 -0.216 -1.502 0.057  H62  U1Y 37 1 1 polymer 1 ? ? ? 
PRD_900098 H5  H5  H 0 1 N N N 24.143 26.431 37.270 3.052  1.625  1.297  H2   BGC 38 2 1 polymer 1 ? ? ? 
PRD_900098 H9  H9  H 0 1 N N N 25.043 23.823 35.997 4.395  1.238  -1.420 H3   BGC 39 2 1 polymer 1 ? ? ? 
PRD_900098 H6  H6  H 0 1 N N N 23.015 25.846 34.970 4.922  -0.102 1.273  H4   BGC 40 2 1 polymer 1 ? ? ? 
PRD_900098 H1  H1  H 0 1 N N N 25.735 24.849 34.032 3.774  -1.226 -1.323 H5   BGC 41 2 1 polymer 1 ? ? ? 
PRD_900098 H2  H2  H 0 1 N N N 24.167 25.171 32.057 5.226  -2.782 0.012  H6C1 BGC 42 2 1 polymer 1 ? ? ? 
PRD_900098 H3  H3  H 0 1 N N N 25.586 26.272 32.089 4.167  -2.510 1.417  H6C2 BGC 43 2 1 polymer 1 ? ? ? 
PRD_900098 H7  H7  H 0 1 N N N 26.837 25.934 35.932 1.989  0.422  -1.301 H1   BGC 44 2 1 polymer 1 ? ? ? 
PRD_900098 H11 H11 H 0 1 N N N 25.076 24.840 38.744 1.691  3.075  -0.027 HB   BGC 45 2 1 polymer 1 ? ? ? 
PRD_900098 H10 H10 H 0 1 N N N 23.573 23.680 37.802 5.125  3.138  -0.170 HC   BGC 46 2 1 polymer 1 ? ? ? 
PRD_900098 H8  H8  H 0 1 N N N 22.380 23.633 34.523 6.830  0.156  -0.142 HD   BGC 47 2 1 polymer 1 ? ? ? 
PRD_900098 H4  H4  H 0 1 N N N 23.587 27.394 31.701 3.501  -4.428 0.158  H6   BGC 48 2 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_900098 C7  O1  SING N N 1  
PRD_900098 C6  O6  SING N N 2  
PRD_900098 C6  C5  SING N N 3  
PRD_900098 O1  C11 SING N N 4  
PRD_900098 O21 C21 SING N N 5  
PRD_900098 C11 C21 SING N N 6  
PRD_900098 C11 O51 SING N N 7  
PRD_900098 C5  O5  SING N N 8  
PRD_900098 C5  C4  SING N N 9  
PRD_900098 O4  C4  SING N N 10 
PRD_900098 C21 C31 SING N N 11 
PRD_900098 O51 C51 SING N N 12 
PRD_900098 O5  C1  SING N N 13 
PRD_900098 C4  C3  SING N N 14 
PRD_900098 C31 O31 SING N N 15 
PRD_900098 C31 C41 SING N N 16 
PRD_900098 C51 C41 SING N N 17 
PRD_900098 C51 C61 SING N N 18 
PRD_900098 C1  S1  SING N N 19 
PRD_900098 C1  C2  SING N N 20 
PRD_900098 C41 O41 SING N N 21 
PRD_900098 C3  O3  SING N N 22 
PRD_900098 C3  C2  SING N N 23 
PRD_900098 C61 S1  SING N N 24 
PRD_900098 C2  O2  SING N N 25 
PRD_900098 C5  H1  SING N N 26 
PRD_900098 C6  H2  SING N N 27 
PRD_900098 C6  H3  SING N N 28 
PRD_900098 O6  H4  SING N N 29 
PRD_900098 C2  H5  SING N N 30 
PRD_900098 C4  H6  SING N N 31 
PRD_900098 C1  H7  SING N N 32 
PRD_900098 O4  H8  SING N N 33 
PRD_900098 C3  H9  SING N N 34 
PRD_900098 O3  H10 SING N N 35 
PRD_900098 O2  H11 SING N N 36 
PRD_900098 C11 H12 SING N N 37 
PRD_900098 C7  H13 SING N N 38 
PRD_900098 C7  H14 SING N N 39 
PRD_900098 C7  H15 SING N N 40 
PRD_900098 C51 H16 SING N N 41 
PRD_900098 C41 H17 SING N N 42 
PRD_900098 O41 H18 SING N N 43 
PRD_900098 C31 H19 SING N N 44 
PRD_900098 O31 H20 SING N N 45 
PRD_900098 C21 H21 SING N N 46 
PRD_900098 O21 H22 SING N N 47 
PRD_900098 C61 H23 SING N N 48 
PRD_900098 C61 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_900098 SMILES           ACDLabs              12.01 "C1(OC(C(O)C(C1O)O)SCC2OC(C(C(C2O)O)O)OC)CO"                                                                                                           
PRD_900098 InChI            InChI                1.03  
;InChI=1S/C13H24O10S/c1-21-12-10(19)8(17)7(16)5(22-12)3-24-13-11(20)9(18)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-
,8+,9+,10-,11-,12-,13+/m1/s1
;
PRD_900098 InChIKey         InChI                1.03  WUUCBSYQRSZRQS-VHGSIDFWSA-N                                                                                                                            
PRD_900098 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1O[C@H](CS[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_900098 SMILES           CACTVS               3.385 "CO[CH]1O[CH](CS[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"                                                                               
PRD_900098 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O"                                                             
PRD_900098 SMILES           "OpenEye OEToolkits" 2.0.6 "COC1C(C(C(C(O1)CSC2C(C(C(C(O2)CO)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_900098 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 6-S-beta-D-glucopyranosyl-6-thio-beta-D-glucopyranoside"                                                                                                  
PRD_900098 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-methoxy-3,4,5-tris(oxidanyl)oxa
n-2-yl]methylsulfanyl]oxane-3,4,5-triol
;
# 
