data_PRDCC_900021
# 
_chem_comp.id                                    PRD_900021 
_chem_comp.name                                  "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C18 H32 O16" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        504.437 
_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_900021 C2A  C2  C 0 1 N N R -10.487 28.237 -0.620  -5.315 -1.523 0.467  BGC 1 C2   polymer 1 1 1  ? ? ? 
PRD_900021 C3A  C3  C 0 1 N N R -11.879 28.475 -1.174  -4.018 -0.793 0.832  BGC 1 C3   polymer 1 1 2  ? ? ? 
PRD_900021 C4A  C4  C 0 1 N N S -12.526 27.132 -1.550  -3.819 0.383  -0.130 BGC 1 C4   polymer 1 1 3  ? ? ? 
PRD_900021 C5A  C5  C 0 1 N N R -12.407 26.125 -0.420  -5.042 1.301  -0.061 BGC 1 C5   polymer 1 1 4  ? ? ? 
PRD_900021 C6A  C6  C 0 1 N N N -12.941 24.777 -0.865  -4.876 2.446  -1.062 BGC 1 C6   polymer 1 1 5  ? ? ? 
PRD_900021 C1A  C1  C 0 1 N N R -10.513 27.185 0.464   -6.480 -0.530 0.512  BGC 1 C1   polymer 1 1 6  ? ? ? 
PRD_900021 O1X  O1  O 0 1 N N N -9.197  26.944 0.863   -7.684 -1.191 0.118  BGC 1 O1   polymer 1 1 7  ? ? ? 
PRD_900021 O2A  O2  O 0 1 N N N -9.985  29.470 -0.123  -5.549 -2.577 1.402  BGC 1 O2   polymer 1 1 8  ? ? ? 
PRD_900021 O3A  O3  O 0 1 N N N -11.789 29.359 -2.276  -2.915 -1.695 0.723  BGC 1 O3   polymer 1 1 9  ? ? ? 
PRD_900021 O4A  O4  O 0 1 N N N -13.891 27.370 -1.820  -2.650 1.114  0.247  BGC 1 O4   polymer 1 1 10 ? ? ? 
PRD_900021 O5A  O5  O 0 1 N N N -11.041 25.991 -0.058  -6.216 0.553  -0.381 BGC 1 O5   polymer 1 1 11 ? ? ? 
PRD_900021 O6A  O6  O 0 1 N N N -12.359 24.266 -2.051  -5.960 3.366  -0.917 BGC 1 O6   polymer 1 1 12 ? ? ? 
PRD_900021 C2B  C8  C 0 1 N N R -15.726 27.004 -3.296  -0.291 1.580  -0.001 BGC 2 C2   polymer 1 1 13 ? ? ? 
PRD_900021 C3B  C9  C 0 1 N N R -15.957 26.950 -4.807  1.003  1.046  -0.624 BGC 2 C3   polymer 1 1 14 ? ? ? 
PRD_900021 C4B  C10 C 0 1 N N S -15.273 28.045 -5.622  1.230  -0.392 -0.147 BGC 2 C4   polymer 1 1 15 ? ? ? 
PRD_900021 C5B  C11 C 0 1 N N R -13.801 28.056 -5.294  0.012  -1.243 -0.517 BGC 2 C5   polymer 1 1 16 ? ? ? 
PRD_900021 C6B  C12 C 0 1 N N N -13.019 29.174 -5.982  0.205  -2.667 0.008  BGC 2 C6   polymer 1 1 17 ? ? ? 
PRD_900021 C1B  C7  C 0 1 N N S -14.230 27.045 -3.153  -1.450 0.653  -0.377 BGC 2 C1   polymer 1 1 18 ? ? ? 
PRD_900021 O2B  O7  O 0 1 N N N -16.282 25.873 -2.602  -0.551 2.895  -0.495 BGC 2 O2   polymer 1 1 19 ? ? ? 
PRD_900021 O3B  O8  O 0 1 N N N -17.350 26.873 -5.077  2.102  1.864  -0.219 BGC 2 O3   polymer 1 1 20 ? ? ? 
PRD_900021 O4B  O9  O 0 1 N N N -15.406 27.808 -7.032  2.395  -0.927 -0.778 BGC 2 O4   polymer 1 1 21 ? ? ? 
PRD_900021 O5B  O10 O 0 1 N N N -13.746 28.199 -3.900  -1.161 -0.674 0.068  BGC 2 O5   polymer 1 1 22 ? ? ? 
PRD_900021 O6B  O11 O 0 1 N N N -13.593 30.423 -5.640  -0.876 -3.489 -0.437 BGC 2 O6   polymer 1 1 23 ? ? ? 
PRD_900021 C2C  C14 C 0 1 N N R -15.525 28.872 -9.212  4.761  -1.423 -0.750 BGC 3 C2   polymer 1 1 24 ? ? ? 
PRD_900021 C3C  C15 C 0 1 N N S -16.403 29.845 -10.009 6.062  -1.135 0.004  BGC 3 C3   polymer 1 1 25 ? ? ? 
PRD_900021 C4C  C16 C 0 1 N N S -17.886 29.481 -9.863  6.273  0.381  0.075  BGC 3 C4   polymer 1 1 26 ? ? ? 
PRD_900021 C5C  C17 C 0 1 N N R -18.265 29.368 -8.390  5.058  1.027  0.745  BGC 3 C5   polymer 1 1 27 ? ? ? 
PRD_900021 C6C  C18 C 0 1 N N N -19.691 28.853 -8.144  5.234  2.547  0.765  BGC 3 C6   polymer 1 1 28 ? ? ? 
PRD_900021 C1C  C13 C 0 1 N N S -16.011 28.884 -7.761  3.604  -0.708 -0.048 BGC 3 C1   polymer 1 1 29 ? ? ? 
PRD_900021 O2C  O12 O 0 1 N N N -14.157 29.261 -9.299  4.516  -2.831 -0.760 BGC 3 O2   polymer 1 1 30 ? ? ? 
PRD_900021 O3C  O13 O 0 1 N N N -16.117 29.869 -11.397 7.159  -1.738 -0.685 BGC 3 O3   polymer 1 1 31 ? ? ? 
PRD_900021 O4C  O14 O 0 1 N N N -18.671 30.474 -10.494 7.447  0.665  0.839  BGC 3 O4   polymer 1 1 32 ? ? ? 
PRD_900021 O5C  O15 O 0 1 N N N -17.375 28.480 -7.752  3.878  0.694  0.011  BGC 3 O5   polymer 1 1 33 ? ? ? 
PRD_900021 O6C  O16 O 0 1 N N N -19.868 27.552 -8.612  4.157  3.141  1.492  BGC 3 O6   polymer 1 1 34 ? ? ? 
PRD_900021 H2A  H2  H 0 1 N N N -9.845  27.878 -1.438  -5.229 -1.938 -0.538 BGC 1 H2   polymer 1 1 35 ? ? ? 
PRD_900021 H3A  H3  H 0 1 N N N -12.489 28.935 -0.383  -4.085 -0.421 1.854  BGC 1 H3   polymer 1 1 36 ? ? ? 
PRD_900021 H4A  H4  H 0 1 N N N -12.020 26.732 -2.441  -3.702 0.006  -1.146 BGC 1 H4   polymer 1 1 37 ? ? ? 
PRD_900021 H5A  H5  H 0 1 N N N -12.997 26.479 0.438   -5.134 1.709  0.946  BGC 1 H5   polymer 1 1 38 ? ? ? 
PRD_900021 H6A1 H6  H 0 0 N N N -14.024 24.877 -1.031  -3.935 2.961  -0.873 BGC 1 H6C1 polymer 1 1 39 ? ? ? 
PRD_900021 H6A2 H7  H 0 0 N N N -12.759 24.054 -0.056  -4.874 2.045  -2.076 BGC 1 H6C2 polymer 1 1 40 ? ? ? 
PRD_900021 H1A  H1  H 0 1 N N N -11.121 27.546 1.307   -6.591 -0.147 1.526  BGC 1 H1   polymer 1 1 41 ? ? ? 
PRD_900021 H1X  H8  H 0 1 N N N -9.189  26.284 1.546   -8.465 -0.621 0.123  BGC 1 HA   polymer 1 1 42 ? ? ? 
PRD_900021 HOA2 H9  H 0 0 N N N -9.112  29.339 0.228   -6.358 -3.080 1.233  BGC 1 HB   polymer 1 1 43 ? ? ? 
PRD_900021 HOA3 H10 H 0 0 N N N -11.385 30.172 -1.998  -2.980 -2.467 1.301  BGC 1 HC   polymer 1 1 44 ? ? ? 
PRD_900021 HOA6 H11 H 0 0 N N N -12.748 23.424 -2.258  -5.921 4.119  -1.522 BGC 1 H6   polymer 1 1 45 ? ? ? 
PRD_900021 H2B  H13 H 0 1 N N N -16.154 27.938 -2.903  -0.188 1.612  1.084  BGC 2 H2   polymer 1 1 46 ? ? ? 
PRD_900021 H3B  H14 H 0 1 N N N -15.511 26.003 -5.144  0.917  1.060  -1.710 BGC 2 H3   polymer 1 1 47 ? ? ? 
PRD_900021 H4B  H15 H 0 1 N N N -15.712 29.018 -5.356  1.364  -0.401 0.935  BGC 2 H4   polymer 1 1 48 ? ? ? 
PRD_900021 H5B  H16 H 0 1 N N N -13.366 27.091 -5.594  -0.098 -1.267 -1.602 BGC 2 H5   polymer 1 1 49 ? ? ? 
PRD_900021 H6B1 H17 H 0 0 N N N -13.062 29.036 -7.072  1.146  -3.068 -0.368 BGC 2 H6C1 polymer 1 1 50 ? ? ? 
PRD_900021 H6B2 H18 H 0 0 N N N -11.971 29.148 -5.650  0.226  -2.652 1.098  BGC 2 H6C2 polymer 1 1 51 ? ? ? 
PRD_900021 H1B  H12 H 0 1 N N N -13.768 26.107 -3.495  -1.579 0.654  -1.459 BGC 2 H1   polymer 1 1 52 ? ? ? 
PRD_900021 HOB2 H19 H 0 0 N N N -16.111 25.957 -1.671  -1.360 3.294  -0.146 BGC 2 HB   polymer 1 1 53 ? ? ? 
PRD_900021 HOB3 H20 H 0 0 N N N -17.737 26.182 -4.552  2.020  2.791  -0.484 BGC 2 HC   polymer 1 1 54 ? ? ? 
PRD_900021 HOB6 H21 H 0 0 N N N -13.110 31.121 -6.066  -0.819 -4.408 -0.140 BGC 2 H6   polymer 1 1 55 ? ? ? 
PRD_900021 H2C  H23 H 0 1 N N N -15.659 27.860 -9.621  4.846  -1.061 -1.775 BGC 3 H2   polymer 1 1 56 ? ? ? 
PRD_900021 H3C  H24 H 0 1 N N N -16.259 30.851 -9.589  5.996  -1.541 1.014  BGC 3 H3   polymer 1 1 57 ? ? ? 
PRD_900021 H4C  H25 H 0 1 N N N -18.054 28.506 -10.343 6.389  0.780  -0.933 BGC 3 H4   polymer 1 1 58 ? ? ? 
PRD_900021 H5C  H26 H 0 1 N N N -18.181 30.367 -7.937  4.967  0.658  1.766  BGC 3 H5   polymer 1 1 59 ? ? ? 
PRD_900021 H6C1 H27 H 0 0 N N N -20.401 29.515 -8.661  6.179  2.796  1.246  BGC 3 H6C1 polymer 1 1 60 ? ? ? 
PRD_900021 H6C2 H28 H 0 0 N N N -19.893 28.871 -7.063  5.235  2.926  -0.257 BGC 3 H6C2 polymer 1 1 61 ? ? ? 
PRD_900021 H1C  H22 H 0 1 N N N -15.848 29.865 -7.291  3.493  -1.099 0.963  BGC 3 H1   polymer 1 1 62 ? ? ? 
PRD_900021 HOC2 H29 H 0 0 N N N -13.622 28.653 -8.803  3.703  -3.086 -1.219 BGC 3 HB   polymer 1 1 63 ? ? ? 
PRD_900021 HOC3 H30 H 0 0 N N N -15.203 30.092 -11.529 7.091  -2.700 -0.767 BGC 3 HC   polymer 1 1 64 ? ? ? 
PRD_900021 HOC4 H31 H 0 0 N N N -19.591 30.254 -10.407 8.256  0.281  0.474  BGC 3 HD   polymer 1 1 65 ? ? ? 
PRD_900021 HOC6 H32 H 0 0 N N N -20.760 27.272 -8.441  4.204  4.106  1.546  BGC 3 H6   polymer 1 1 66 ? ? ? 
# 
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_900021 O3C C3C  SING N N 1  
PRD_900021 O4C C4C  SING N N 2  
PRD_900021 C3C C4C  SING N N 3  
PRD_900021 C3C C2C  SING N N 4  
PRD_900021 C4C C5C  SING N N 5  
PRD_900021 O2C C2C  SING N N 6  
PRD_900021 C2C C1C  SING N N 7  
PRD_900021 O6C C6C  SING N N 8  
PRD_900021 C5C C6C  SING N N 9  
PRD_900021 C5C O5C  SING N N 10 
PRD_900021 C1C O5C  SING N N 11 
PRD_900021 C1C O4B  SING N N 12 
PRD_900021 O4B C4B  SING N N 13 
PRD_900021 C6B O6B  SING N N 14 
PRD_900021 C6B C5B  SING N N 15 
PRD_900021 C4B C5B  SING N N 16 
PRD_900021 C4B C3B  SING N N 17 
PRD_900021 C5B O5B  SING N N 18 
PRD_900021 O3B C3B  SING N N 19 
PRD_900021 C3B C2B  SING N N 20 
PRD_900021 O5B C1B  SING N N 21 
PRD_900021 C2B C1B  SING N N 22 
PRD_900021 C2B O2B  SING N N 23 
PRD_900021 C1B O4A  SING N N 24 
PRD_900021 O3A C3A  SING N N 25 
PRD_900021 O6A C6A  SING N N 26 
PRD_900021 O4A C4A  SING N N 27 
PRD_900021 C4A C3A  SING N N 28 
PRD_900021 C4A C5A  SING N N 29 
PRD_900021 C3A C2A  SING N N 30 
PRD_900021 C6A C5A  SING N N 31 
PRD_900021 C2A O2A  SING N N 32 
PRD_900021 C2A C1A  SING N N 33 
PRD_900021 C5A O5A  SING N N 34 
PRD_900021 O5A C1A  SING N N 35 
PRD_900021 C1A O1X  SING N N 36 
PRD_900021 C1A H1A  SING N N 37 
PRD_900021 C2A H2A  SING N N 38 
PRD_900021 C3A H3A  SING N N 39 
PRD_900021 C4A H4A  SING N N 40 
PRD_900021 C5A H5A  SING N N 41 
PRD_900021 C6A H6A1 SING N N 42 
PRD_900021 C6A H6A2 SING N N 43 
PRD_900021 O1X H1X  SING N N 44 
PRD_900021 O2A HOA2 SING N N 45 
PRD_900021 O3A HOA3 SING N N 46 
PRD_900021 O6A HOA6 SING N N 47 
PRD_900021 C1B H1B  SING N N 48 
PRD_900021 C2B H2B  SING N N 49 
PRD_900021 C3B H3B  SING N N 50 
PRD_900021 C4B H4B  SING N N 51 
PRD_900021 C5B H5B  SING N N 52 
PRD_900021 C6B H6B1 SING N N 53 
PRD_900021 C6B H6B2 SING N N 54 
PRD_900021 O2B HOB2 SING N N 55 
PRD_900021 O3B HOB3 SING N N 56 
PRD_900021 O6B HOB6 SING N N 57 
PRD_900021 C1C H1C  SING N N 58 
PRD_900021 C2C H2C  SING N N 59 
PRD_900021 C3C H3C  SING N N 60 
PRD_900021 C4C H4C  SING N N 61 
PRD_900021 C5C H5C  SING N N 62 
PRD_900021 C6C H6C1 SING N N 63 
PRD_900021 C6C H6C2 SING N N 64 
PRD_900021 O2C HOC2 SING N N 65 
PRD_900021 O3C HOC3 SING N N 66 
PRD_900021 O4C HOC4 SING N N 67 
PRD_900021 O6C HOC6 SING N N 68 
# 
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_900021 InChI            InChI                1.03  
;InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)2
 4/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
;
PRD_900021 InChIKey         InChI                1.03  FYGDTMLNYKFZSV-CSHPIKHBSA-N                                                                                                                                                                            
PRD_900021 SMILES_CANONICAL CACTVS               3.385 
;OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[
 C@@H]1O
;
PRD_900021 SMILES           CACTVS               3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O"                                                                                              
PRD_900021 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[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)
 CO)O)O)O)O
;
PRD_900021 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900021 
_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~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},
 4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
;
# 
