data_PRDCC_900065
# 
_chem_comp.id                                    PRD_900065 
_chem_comp.name                                  "alpha-D-glucopyranosyl-(1->4)-alpha-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_900065 C2A C2  C 0 1 N N R 20.207 -56.840 16.248 5.715  -0.027 -0.512 BGC 1 C2   polymer 1 1 1  ? ? ? 
PRD_900065 C3A C3  C 0 1 N N R 18.726 -57.105 16.269 4.554  0.821  0.017  BGC 1 C3   polymer 1 1 2  ? ? ? 
PRD_900065 C4A C4  C 0 1 N N S 18.453 -58.575 16.104 3.260  0.005  -0.067 BGC 1 C4   polymer 1 1 3  ? ? ? 
PRD_900065 C5A C5  C 0 1 N N R 19.016 -59.220 17.357 3.435  -1.296 0.721  BGC 1 C5   polymer 1 1 4  ? ? ? 
PRD_900065 C6A C6  C 0 1 N N N 18.789 -60.694 17.431 2.168  -2.144 0.593  BGC 1 C6   polymer 1 1 5  ? ? ? 
PRD_900065 C1A C1  C 0 1 N N R 20.884 -57.718 17.180 5.794  -1.327 0.293  BGC 1 C1   polymer 1 1 6  ? ? ? 
PRD_900065 O1X O1  O 0 1 N N N 22.235 -57.511 17.180 6.840  -2.149 -0.231 BGC 1 O1   polymer 1 1 7  ? ? ? 
PRD_900065 O2A O2  O 0 1 N N N 20.532 -55.483 16.490 6.938  0.697  -0.371 BGC 1 O2   polymer 1 1 8  ? ? ? 
PRD_900065 O3A O3  O 0 1 N N N 18.050 -56.383 15.225 4.427  2.004  -0.775 BGC 1 O3   polymer 1 1 9  ? ? ? 
PRD_900065 O4A O4  O 0 1 N N N 17.011 -58.786 16.045 2.183  0.760  0.491  BGC 1 O4   polymer 1 1 10 ? ? ? 
PRD_900065 O5A O5  O 0 1 N N N 20.450 -59.054 17.303 4.549  -2.022 0.198  BGC 1 O5   polymer 1 1 11 ? ? ? 
PRD_900065 O6A O6  O 0 1 N N N 19.249 -61.347 16.286 2.293  -3.313 1.404  BGC 1 O6   polymer 1 1 12 ? ? ? 
PRD_900065 C1B C7  C 0 1 N N R 16.510 -59.030 14.750 1.566  1.661  -0.431 GLC 2 C1   polymer 1 1 13 ? ? ? 
PRD_900065 C2B C8  C 0 1 N N R 15.111 -58.516 14.725 0.652  2.625  0.331  GLC 2 C2   polymer 1 1 14 ? ? ? 
PRD_900065 C3B C9  C 0 1 N N R 14.134 -59.341 15.528 -0.461 1.826  1.016  GLC 2 C3   polymer 1 1 15 ? ? ? 
PRD_900065 C4B C10 C 0 1 N N S 14.294 -60.810 15.114 -1.220 1.019  -0.042 GLC 2 C4   polymer 1 1 16 ? ? ? 
PRD_900065 C5B C11 C 0 1 N N R 15.744 -61.240 15.300 -0.234 0.117  -0.789 GLC 2 C5   polymer 1 1 17 ? ? ? 
PRD_900065 C6B C12 C 0 1 N N N 16.011 -62.668 14.880 -0.975 -0.649 -1.887 GLC 2 C6   polymer 1 1 18 ? ? ? 
PRD_900065 O2B O7  O 0 1 N N N 15.078 -57.146 15.150 1.413  3.326  1.317  GLC 2 O2   polymer 1 1 19 ? ? ? 
PRD_900065 O3B O8  O 0 1 N N N 12.767 -58.958 15.309 -1.360 2.724  1.670  GLC 2 O3   polymer 1 1 20 ? ? ? 
PRD_900065 O4B O9  O 0 1 N N N 13.387 -61.569 15.968 -2.215 0.214  0.595  GLC 2 O4   polymer 1 1 21 ? ? ? 
PRD_900065 O5B O10 O 0 1 N N N 16.541 -60.406 14.436 0.792  0.920  -1.376 GLC 2 O5   polymer 1 1 22 ? ? ? 
PRD_900065 O6B O11 O 0 1 N N N 17.431 -63.007 15.057 -0.075 -1.560 -2.521 GLC 2 O6   polymer 1 1 23 ? ? ? 
PRD_900065 C1C C13 C 0 1 N N R 12.597 -62.542 15.318 -3.450 0.894  0.830  GLC 3 C1   polymer 1 1 24 ? ? ? 
PRD_900065 C2C C14 C 0 1 N N R 11.101 -62.332 15.649 -4.319 0.062  1.776  GLC 3 C2   polymer 1 1 25 ? ? ? 
PRD_900065 C3C C15 C 0 1 N N S 10.790 -62.707 17.106 -4.646 -1.278 1.110  GLC 3 C3   polymer 1 1 26 ? ? ? 
PRD_900065 C4C C16 C 0 1 N N S 11.259 -64.129 17.319 -5.335 -1.014 -0.231 GLC 3 C4   polymer 1 1 27 ? ? ? 
PRD_900065 C5C C17 C 0 1 N N R 12.763 -64.154 17.128 -4.427 -0.140 -1.100 GLC 3 C5   polymer 1 1 28 ? ? ? 
PRD_900065 C6C C18 C 0 1 N N N 13.352 -65.523 17.369 -5.134 0.177  -2.419 GLC 3 C6   polymer 1 1 29 ? ? ? 
PRD_900065 O2C O12 O 0 1 N N N 10.762 -60.966 15.410 -3.610 -0.170 2.995  GLC 3 O2   polymer 1 1 30 ? ? ? 
PRD_900065 O3C O13 O 0 1 N N N 9.356  -62.632 17.345 -5.517 -2.032 1.956  GLC 3 O3   polymer 1 1 31 ? ? ? 
PRD_900065 O4C O14 O 0 1 N N N 10.873 -64.583 18.630 -5.580 -2.256 -0.895 GLC 3 O4   polymer 1 1 32 ? ? ? 
PRD_900065 O5C O15 O 0 1 N N N 13.013 -63.858 15.729 -4.137 1.077  -0.410 GLC 3 O5   polymer 1 1 33 ? ? ? 
PRD_900065 O6C O16 O 0 1 N N N 14.776 -65.402 17.376 -4.243 0.894  -3.277 GLC 3 O6   polymer 1 1 34 ? ? ? 
PRD_900065 H1  H1  H 0 1 N N N 20.561 -57.096 15.238 5.547  -0.260 -1.563 BGC 1 H2   polymer 1 1 35 ? ? ? 
PRD_900065 H2  H2  H 0 1 N N N 18.331 -56.786 17.245 4.746  1.095  1.054  BGC 1 H3   polymer 1 1 36 ? ? ? 
PRD_900065 H3  H3  H 0 1 N N N 18.955 -58.967 15.207 3.043  -0.227 -1.109 BGC 1 H4   polymer 1 1 37 ? ? ? 
PRD_900065 H4  H4  H 0 1 N N N 18.599 -58.728 18.248 3.612  -1.064 1.771  BGC 1 H5   polymer 1 1 38 ? ? ? 
PRD_900065 H5  H5  H 0 1 N N N 17.711 -60.883 17.540 1.307  -1.563 0.923  BGC 1 H6C1 polymer 1 1 39 ? ? ? 
PRD_900065 H6  H6  H 0 1 N N N 19.322 -61.093 18.307 2.031  -2.437 -0.448 BGC 1 H6C2 polymer 1 1 40 ? ? ? 
PRD_900065 H31 H31 H 0 1 N N N 20.581 -57.290 18.147 6.003  -1.096 1.338  BGC 1 H1   polymer 1 1 41 ? ? ? 
PRD_900065 H32 H32 H 0 1 N N N 22.646 -58.101 17.800 6.947  -2.991 0.232  BGC 1 HA   polymer 1 1 42 ? ? ? 
PRD_900065 H7  H7  H 0 1 N N N 21.475 -55.374 16.465 7.717  0.219  -0.687 BGC 1 HB   polymer 1 1 43 ? ? ? 
PRD_900065 H8  H8  H 0 1 N N N 18.218 -55.453 15.323 5.214  2.565  -0.772 BGC 1 HC   polymer 1 1 44 ? ? ? 
PRD_900065 H9  H9  H 0 1 N N N 19.089 -62.280 16.367 1.524  -3.899 1.372  BGC 1 H6   polymer 1 1 45 ? ? ? 
PRD_900065 H10 H10 H 0 1 N N N 17.102 -58.469 14.012 2.336  2.228  -0.955 GLC 2 H1   polymer 1 1 46 ? ? ? 
PRD_900065 H11 H11 H 0 1 N N N 14.773 -58.551 13.679 0.214  3.339  -0.366 GLC 2 H2   polymer 1 1 47 ? ? ? 
PRD_900065 H12 H12 H 0 1 N N N 14.383 -59.248 16.596 -0.025 1.148  1.749  GLC 2 H3   polymer 1 1 48 ? ? ? 
PRD_900065 H13 H13 H 0 1 N N N 14.010 -60.924 14.057 -1.697 1.700  -0.747 GLC 2 H4   polymer 1 1 49 ? ? ? 
PRD_900065 H14 H14 H 0 1 N N N 16.036 -61.102 16.351 0.213  -0.590 -0.090 GLC 2 H5   polymer 1 1 50 ? ? ? 
PRD_900065 H15 H15 H 0 1 N N N 15.741 -62.789 13.821 -1.804 -1.203 -1.447 GLC 2 H61  polymer 1 1 51 ? ? ? 
PRD_900065 H16 H16 H 0 1 N N N 15.399 -63.345 15.494 -1.359 0.055  -2.625 GLC 2 H62  polymer 1 1 52 ? ? ? 
PRD_900065 H17 H17 H 0 1 N N N 14.183 -56.829 15.130 2.140  3.850  0.953  GLC 2 HO2  polymer 1 1 53 ? ? ? 
PRD_900065 H18 H18 H 0 1 N N N 12.196 -59.505 15.835 -0.943 3.272  2.350  GLC 2 HO3  polymer 1 1 54 ? ? ? 
PRD_900065 H19 H19 H 0 1 N N N 17.578 -63.906 14.788 -0.478 -2.081 -3.230 GLC 2 HO6  polymer 1 1 55 ? ? ? 
PRD_900065 H20 H20 H 0 1 N N N 12.718 -62.448 14.229 -3.249 1.866  1.281  GLC 3 H1   polymer 1 1 56 ? ? ? 
PRD_900065 H21 H21 H 0 1 N N N 10.508 -62.984 14.990 -5.244 0.599  1.988  GLC 3 H2   polymer 1 1 57 ? ? ? 
PRD_900065 H22 H22 H 0 1 N N N 11.332 -62.030 17.783 -3.725 -1.837 0.944  GLC 3 H3   polymer 1 1 58 ? ? ? 
PRD_900065 H23 H23 H 0 1 N N N 10.797 -64.771 16.554 -6.281 -0.501 -0.060 GLC 3 H4   polymer 1 1 59 ? ? ? 
PRD_900065 H24 H24 H 0 1 N N N 13.242 -63.411 17.783 -3.498 -0.673 -1.305 GLC 3 H5   polymer 1 1 60 ? ? ? 
PRD_900065 H25 H25 H 0 1 N N N 13.007 -65.911 18.338 -5.435 -0.752 -2.903 GLC 3 H61  polymer 1 1 61 ? ? ? 
PRD_900065 H26 H26 H 0 1 N N N 13.041 -66.209 16.567 -6.016 0.786  -2.221 GLC 3 H62  polymer 1 1 62 ? ? ? 
PRD_900065 H27 H27 H 0 1 N N N 9.844  -60.827 15.611 -3.366 0.637  3.468  GLC 3 HO2  polymer 1 1 63 ? ? ? 
PRD_900065 H28 H28 H 0 1 N N N 9.172  -62.865 18.247 -5.146 -2.230 2.827  GLC 3 HO3  polymer 1 1 64 ? ? ? 
PRD_900065 H29 H29 H 0 1 N N N 11.171 -65.476 18.757 -6.146 -2.863 -0.398 GLC 3 HO4  polymer 1 1 65 ? ? ? 
PRD_900065 H30 H30 H 0 1 N N N 15.166 -66.255 17.527 -4.626 1.129  -4.133 GLC 3 HO6  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_900065 O5B C1B SING N N 1  
PRD_900065 O5B C5B SING N N 2  
PRD_900065 C2B C1B SING N N 3  
PRD_900065 C2B O2B SING N N 4  
PRD_900065 C2B C3B SING N N 5  
PRD_900065 C1B O4A SING N N 6  
PRD_900065 C6B O6B SING N N 7  
PRD_900065 C6B C5B SING N N 8  
PRD_900065 C4B C5B SING N N 9  
PRD_900065 C4B C3B SING N N 10 
PRD_900065 C4B O4B SING N N 11 
PRD_900065 O3A C3A SING N N 12 
PRD_900065 O3B C3B SING N N 13 
PRD_900065 C1C C2C SING N N 14 
PRD_900065 C1C O5C SING N N 15 
PRD_900065 C1C O4B SING N N 16 
PRD_900065 O2C C2C SING N N 17 
PRD_900065 C2C C3C SING N N 18 
PRD_900065 O5C C5C SING N N 19 
PRD_900065 O4A C4A SING N N 20 
PRD_900065 C4A C3A SING N N 21 
PRD_900065 C4A C5A SING N N 22 
PRD_900065 C2A C3A SING N N 23 
PRD_900065 C2A O2A SING N N 24 
PRD_900065 C2A C1A SING N N 25 
PRD_900065 O6A C6A SING N N 26 
PRD_900065 C3C C4C SING N N 27 
PRD_900065 C3C O3C SING N N 28 
PRD_900065 C5C C4C SING N N 29 
PRD_900065 C5C C6C SING N N 30 
PRD_900065 O1X C1A SING N N 31 
PRD_900065 C1A O5A SING N N 32 
PRD_900065 O5A C5A SING N N 33 
PRD_900065 C4C O4C SING N N 34 
PRD_900065 C5A C6A SING N N 35 
PRD_900065 C6C O6C SING N N 36 
PRD_900065 C2A H1  SING N N 37 
PRD_900065 C3A H2  SING N N 38 
PRD_900065 C4A H3  SING N N 39 
PRD_900065 C5A H4  SING N N 40 
PRD_900065 C6A H5  SING N N 41 
PRD_900065 C6A H6  SING N N 42 
PRD_900065 O2A H7  SING N N 43 
PRD_900065 O3A H8  SING N N 44 
PRD_900065 O6A H9  SING N N 45 
PRD_900065 C1B H10 SING N N 46 
PRD_900065 C2B H11 SING N N 47 
PRD_900065 C3B H12 SING N N 48 
PRD_900065 C4B H13 SING N N 49 
PRD_900065 C5B H14 SING N N 50 
PRD_900065 C6B H15 SING N N 51 
PRD_900065 C6B H16 SING N N 52 
PRD_900065 O2B H17 SING N N 53 
PRD_900065 O3B H18 SING N N 54 
PRD_900065 O6B H19 SING N N 55 
PRD_900065 C1C H20 SING N N 56 
PRD_900065 C2C H21 SING N N 57 
PRD_900065 C3C H22 SING N N 58 
PRD_900065 C4C H23 SING N N 59 
PRD_900065 C5C H24 SING N N 60 
PRD_900065 C6C H25 SING N N 61 
PRD_900065 C6C H26 SING N N 62 
PRD_900065 O2C H27 SING N N 63 
PRD_900065 O3C H28 SING N N 64 
PRD_900065 O4C H29 SING N N 65 
PRD_900065 O6C H30 SING N N 66 
PRD_900065 C1A H31 SING N N 67 
PRD_900065 O1X H32 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_900065 SMILES           ACDLabs              12.01 "O(C1C(OC(O)C(O)C1O)CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO"                                                                                                                                         
PRD_900065 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_900065 InChIKey         InChI                1.03  FYGDTMLNYKFZSV-DZOUCCHMSA-N                                                                                                                                                                            
PRD_900065 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_900065 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_900065 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 
;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](OC([C@@H]([C@H]3O)O)O)CO)CO)O
 )O)O)O
;
PRD_900065 SMILES           "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)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_900065 "SYSTEMATIC NAME" ACDLabs              12.01 "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose"                                                                                                                 
PRD_900065 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-2-(hydroxymethyl)-4,5,6-tris(
 oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
;
# 
