data_PRDCC_900068
# 
_chem_comp.id                                    PRD_900068 
_chem_comp.name                                  "4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C12 H22 O14 S" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        422.360 
_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_900068 "C2'" C8  C 0 1 N N R 76.223 -19.219 -51.087 -4.247 0.788  0.018  BGC 1 C2   polymer 1 1 1  ? ? ? 
PRD_900068 "C3'" C9  C 0 1 N N R 76.690 -17.952 -51.781 -2.842 0.657  -0.580 BGC 1 C3   polymer 1 1 2  ? ? ? 
PRD_900068 "C4'" C10 C 0 1 N N S 77.094 -16.879 -50.770 -2.141 -0.549 0.052  BGC 1 C4   polymer 1 1 3  ? ? ? 
PRD_900068 "C5'" C11 C 0 1 N N R 78.053 -17.471 -49.744 -2.990 -1.802 -0.179 BGC 1 C5   polymer 1 1 4  ? ? ? 
PRD_900068 "C6'" C12 C 0 1 N N N 78.468 -16.472 -48.674 -2.326 -3.001 0.501  BGC 1 C6   polymer 1 1 5  ? ? ? 
PRD_900068 "C1'" C7  C 0 1 N N R 77.239 -19.664 -50.037 -5.014 -0.516 -0.212 BGC 1 C1   polymer 1 1 6  ? ? ? 
PRD_900068 "O1'" O7  O 0 1 N N N 76.660 -20.775 -49.355 -6.306 -0.422 0.391  BGC 1 O1   polymer 1 1 7  ? ? ? 
PRD_900068 "O2'" O8  O 0 1 N N N 76.055 -20.247 -52.075 -4.938 1.867  -0.615 BGC 1 O2   polymer 1 1 8  ? ? ? 
PRD_900068 "O3'" O9  O 0 1 N N N 75.655 -17.486 -52.643 -2.094 1.843  -0.305 BGC 1 O3   polymer 1 1 9  ? ? ? 
PRD_900068 O1    O1  O 0 1 N N N 77.720 -15.838 -51.522 -0.857 -0.725 -0.550 BGC 1 O4   polymer 1 1 10 ? ? ? 
PRD_900068 "O5'" O10 O 0 1 N N N 77.440 -18.597 -49.107 -4.292 -1.602 0.373  BGC 1 O5   polymer 1 1 11 ? ? ? 
PRD_900068 "O6'" O11 O 0 1 N N N 77.350 -15.952 -47.958 -3.055 -4.190 0.188  BGC 1 O6   polymer 1 1 12 ? ? ? 
PRD_900068 C1    C1  C 0 1 N N S 77.228 -14.546 -51.176 0.195  -0.015 0.108  SGA 2 C1   polymer 1 1 13 ? ? ? 
PRD_900068 C2    C2  C 0 1 N N R 78.033 -13.583 -52.026 1.535  -0.372 -0.542 SGA 2 C2   polymer 1 1 14 ? ? ? 
PRD_900068 C3    C3  C 0 1 N N S 77.503 -12.160 -51.942 2.650  0.437  0.128  SGA 2 C3   polymer 1 1 15 ? ? ? 
PRD_900068 C4    C4  C 0 1 N N S 75.978 -12.134 -52.107 2.325  1.929  0.009  SGA 2 C4   polymer 1 1 16 ? ? ? 
PRD_900068 C5    C5  C 0 1 N N R 75.309 -13.166 -51.191 0.955  2.197  0.637  SGA 2 C5   polymer 1 1 17 ? ? ? 
PRD_900068 C6    C6  C 0 1 N N N 73.796 -13.269 -51.364 0.596  3.675  0.470  SGA 2 C6   polymer 1 1 18 ? ? ? 
PRD_900068 O2    O2  O 0 1 N N N 79.393 -13.603 -51.561 1.791  -1.768 -0.374 SGA 2 O2   polymer 1 1 19 ? ? ? 
PRD_900068 O3    O3  O 0 1 N N N 78.152 -11.411 -52.964 3.894  0.164  -0.519 SGA 2 O3   polymer 1 1 20 ? ? ? 
PRD_900068 O4    O4  O 0 1 N N N 75.689 -12.447 -53.476 2.300  2.304  -1.369 SGA 2 O4   polymer 1 1 21 ? ? ? 
PRD_900068 O5    O5  O 0 1 N N N 75.837 -14.471 -51.477 -0.031 1.391  -0.011 SGA 2 O5   polymer 1 1 22 ? ? ? 
PRD_900068 O6    O6  O 0 1 N N N 73.273 -14.298 -50.503 -0.627 3.950  1.156  SGA 2 O6   polymer 1 1 23 ? ? ? 
PRD_900068 S     S1  S 0 1 N N N 78.455 -9.880  -52.692 4.718  -0.923 0.157  SGA 2 S    polymer 1 1 24 ? ? ? 
PRD_900068 OS1   O12 O 0 1 N N N 77.311 -9.132  -52.146 5.985  -0.923 -0.485 SGA 2 O1S  polymer 1 1 25 ? ? ? 
PRD_900068 OS2   O13 O 0 1 N N N 78.882 -9.324  -54.009 4.555  -0.738 1.556  SGA 2 O2S  polymer 1 1 26 ? ? ? 
PRD_900068 OS3   O14 O 0 1 N N N 79.602 -9.932  -51.809 4.066  -2.257 -0.179 SGA 2 O3S  polymer 1 1 27 ? ? ? 
PRD_900068 H12   H12 H 0 1 N N N 75.264 -19.018 -50.587 -4.171 0.982  1.088  BGC 1 H2   polymer 1 1 28 ? ? ? 
PRD_900068 H13   H13 H 0 1 N N N 77.577 -18.201 -52.382 -2.917 0.512  -1.657 BGC 1 H3   polymer 1 1 29 ? ? ? 
PRD_900068 H14   H14 H 0 1 N N N 76.196 -16.504 -50.257 -2.021 -0.382 1.122  BGC 1 H4   polymer 1 1 30 ? ? ? 
PRD_900068 H15   H15 H 0 1 N N N 78.959 -17.801 -50.274 -3.074 -1.991 -1.250 BGC 1 H5   polymer 1 1 31 ? ? ? 
PRD_900068 H16   H16 H 0 1 N N N 79.141 -16.974 -47.963 -1.301 -3.099 0.144  BGC 1 H6C1 polymer 1 1 32 ? ? ? 
PRD_900068 H17   H17 H 0 1 N N N 78.999 -15.638 -49.156 -2.322 -2.851 1.580  BGC 1 H6C2 polymer 1 1 33 ? ? ? 
PRD_900068 H11   H11 H 0 1 N N N 78.182 -19.946 -50.528 -5.125 -0.689 -1.283 BGC 1 H1   polymer 1 1 34 ? ? ? 
PRD_900068 H18   H18 H 0 1 N N N 77.261 -21.086 -48.689 -6.848 -1.216 0.286  BGC 1 HA   polymer 1 1 35 ? ? ? 
PRD_900068 H19   H19 H 0 1 N N N 75.763 -21.047 -51.654 -5.837 2.004  -0.288 BGC 1 HB   polymer 1 1 36 ? ? ? 
PRD_900068 H20   H20 H 0 1 N N N 75.940 -16.693 -53.081 -2.484 2.648  -0.671 BGC 1 HC   polymer 1 1 37 ? ? ? 
PRD_900068 H21   H21 H 0 1 N N N 77.653 -15.335 -47.302 -2.689 -4.991 0.586  BGC 1 H6   polymer 1 1 38 ? ? ? 
PRD_900068 H1    H1  H 0 1 N N N 77.408 -14.333 -50.112 0.217  -0.292 1.161  SGA 2 H1   polymer 1 1 39 ? ? ? 
PRD_900068 H2    H2  H 0 1 N N N 77.991 -13.915 -53.074 1.500  -0.132 -1.605 SGA 2 H2   polymer 1 1 40 ? ? ? 
PRD_900068 H3    H3  H 0 1 N N N 77.755 -11.747 -50.954 2.718  0.162  1.181  SGA 2 H3   polymer 1 1 41 ? ? ? 
PRD_900068 H4    H4  H 0 1 N N N 75.605 -11.131 -51.853 3.085  2.510  0.532  SGA 2 H4   polymer 1 1 42 ? ? ? 
PRD_900068 H5    H5  H 0 1 N N N 75.525 -12.897 -50.146 0.986  1.949  1.698  SGA 2 H5   polymer 1 1 43 ? ? ? 
PRD_900068 H6    H6  H 0 1 N N N 73.333 -12.306 -51.104 1.393  4.292  0.886  SGA 2 H61  polymer 1 1 44 ? ? ? 
PRD_900068 H7    H7  H 0 1 N N N 73.565 -13.517 -52.410 0.477  3.902  -0.590 SGA 2 H62  polymer 1 1 45 ? ? ? 
PRD_900068 H8    H8  H 0 1 N N N 79.732 -14.489 -51.610 1.123  -2.341 -0.775 SGA 2 HO2  polymer 1 1 46 ? ? ? 
PRD_900068 H9    H9  H 0 1 N N N 74.749 -12.439 -53.611 2.099  3.238  -1.519 SGA 2 HO4  polymer 1 1 47 ? ? ? 
PRD_900068 H10   H10 H 0 1 N N N 72.332 -14.357 -50.615 -0.915 4.870  1.092  SGA 2 HO6  polymer 1 1 48 ? ? ? 
PRD_900068 H22   H22 H 0 1 N N N 80.368 -9.602  -52.264 4.515  -3.022 0.205  SGA 2 HOS3 polymer 1 1 49 ? ? ? 
# 
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_900068 OS2   S     DOUB N N 1  
PRD_900068 O4    C4    SING N N 2  
PRD_900068 O3    S     SING N N 3  
PRD_900068 O3    C3    SING N N 4  
PRD_900068 S     OS1   DOUB N N 5  
PRD_900068 S     OS3   SING N N 6  
PRD_900068 "O3'" "C3'" SING N N 7  
PRD_900068 C4    C3    SING N N 8  
PRD_900068 C4    C5    SING N N 9  
PRD_900068 "O2'" "C2'" SING N N 10 
PRD_900068 C2    C3    SING N N 11 
PRD_900068 C2    O2    SING N N 12 
PRD_900068 C2    C1    SING N N 13 
PRD_900068 "C3'" "C2'" SING N N 14 
PRD_900068 "C3'" "C4'" SING N N 15 
PRD_900068 O1    C1    SING N N 16 
PRD_900068 O1    "C4'" SING N N 17 
PRD_900068 O5    C5    SING N N 18 
PRD_900068 O5    C1    SING N N 19 
PRD_900068 C6    C5    SING N N 20 
PRD_900068 C6    O6    SING N N 21 
PRD_900068 "C2'" "C1'" SING N N 22 
PRD_900068 "C4'" "C5'" SING N N 23 
PRD_900068 "C1'" "O1'" SING N N 24 
PRD_900068 "C1'" "O5'" SING N N 25 
PRD_900068 "C5'" "O5'" SING N N 26 
PRD_900068 "C5'" "C6'" SING N N 27 
PRD_900068 "C6'" "O6'" SING N N 28 
PRD_900068 C1    H1    SING N N 29 
PRD_900068 C2    H2    SING N N 30 
PRD_900068 C3    H3    SING N N 31 
PRD_900068 C4    H4    SING N N 32 
PRD_900068 C5    H5    SING N N 33 
PRD_900068 C6    H6    SING N N 34 
PRD_900068 C6    H7    SING N N 35 
PRD_900068 O2    H8    SING N N 36 
PRD_900068 O4    H9    SING N N 37 
PRD_900068 O6    H10   SING N N 38 
PRD_900068 "C1'" H11   SING N N 39 
PRD_900068 "C2'" H12   SING N N 40 
PRD_900068 "C3'" H13   SING N N 41 
PRD_900068 "C4'" H14   SING N N 42 
PRD_900068 "C5'" H15   SING N N 43 
PRD_900068 "C6'" H16   SING N N 44 
PRD_900068 "C6'" H17   SING N N 45 
PRD_900068 "O1'" H18   SING N N 46 
PRD_900068 "O2'" H19   SING N N 47 
PRD_900068 "O3'" H20   SING N N 48 
PRD_900068 "O6'" H21   SING N N 49 
PRD_900068 OS3   H22   SING N N 50 
# 
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_900068 SMILES           ACDLabs              12.01 "C1(C(C(C(C(CO)O1)O)OS(=O)(O)=O)O)OC2C(C(C(O)OC2CO)O)O"                                                                                                                
PRD_900068 InChI            InChI                1.03  
;InChI=1S/C12H22O14S/c13-1-3-5(15)10(26-27(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21,
 22)/t3-,4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1
;
PRD_900068 InChIKey         InChI                1.03  ZMPFTLRVVIHHOO-QFKDBGNMSA-N                                                                                                                                            
PRD_900068 SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@H]1O"                                                                      
PRD_900068 SMILES           CACTVS               3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O"                                                                                    
PRD_900068 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)OS(=O)(=O)O)O)O"                                                                  
PRD_900068 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)OS(=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_900068 "SYSTEMATIC NAME" ACDLabs              12.01 "4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose"                                                                                                                             
PRD_900068 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;[(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(oxid
 anyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
;
# 
