data_PRDCC_900014
# 
_chem_comp.id                                    PRD_900014 
_chem_comp.name                                  CELLOTRIOSE 
_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_900014 C1C  C13 C 0 1 N N S 2.134  40.599 1.129  6.511  -0.685 -0.329 GLC 1 C1   polymer 1 1 1  ? ? ? 
PRD_900014 C2C  C14 C 0 1 N N R 2.882  39.526 0.357  5.327  -1.656 -0.306 GLC 1 C2   polymer 1 1 2  ? ? ? 
PRD_900014 C3C  C15 C 0 1 N N R 1.903  38.447 -0.085 4.052  -0.904 -0.697 GLC 1 C3   polymer 1 1 3  ? ? ? 
PRD_900014 C4C  C16 C 0 1 N N S 1.308  37.800 1.161  3.854  0.276  0.259  GLC 1 C4   polymer 1 1 4  ? ? ? 
PRD_900014 C5C  C17 C 0 1 N N R 0.570  38.890 1.935  5.095  1.173  0.214  GLC 1 C5   polymer 1 1 5  ? ? ? 
PRD_900014 C6C  C18 C 0 1 N N N -0.046 38.394 3.241  4.931  2.322  1.211  GLC 1 C6   polymer 1 1 6  ? ? ? 
PRD_900014 O1C  O11 O 0 1 N N N 1.232  41.235 0.223  6.692  -0.186 -1.656 GLC 1 O1   polymer 1 1 7  ? ? ? 
PRD_900014 O2C  O12 O 0 1 N N N 3.574  40.106 -0.752 5.562  -2.717 -1.234 GLC 1 O2   polymer 1 1 8  ? ? ? 
PRD_900014 O3C  O13 O 0 1 N N N 2.601  37.502 -0.881 2.930  -1.785 -0.607 GLC 1 O3   polymer 1 1 9  ? ? ? 
PRD_900014 O4C  O14 O 0 1 N N N 0.418  36.759 0.772  2.707  1.028  -0.140 GLC 1 O4   polymer 1 1 10 ? ? ? 
PRD_900014 O5C  O15 O 0 1 N N N 1.451  39.994 2.234  6.249  0.404  0.558  GLC 1 O5   polymer 1 1 11 ? ? ? 
PRD_900014 O6C  O16 O 0 1 N N N -0.912 39.404 3.770  6.033  3.222  1.086  GLC 1 O6   polymer 1 1 12 ? ? ? 
PRD_900014 C2B  C8  C 0 1 N N R -0.737 34.802 1.300  0.352  1.536  0.061  BGC 2 C2   polymer 1 1 13 ? ? ? 
PRD_900014 C3B  C9  C 0 1 N N R -0.647 33.376 1.812  -0.963 1.026  0.659  BGC 2 C3   polymer 1 1 14 ? ? ? 
PRD_900014 C4B  C10 C 0 1 N N S 0.601  32.670 1.261  -1.207 -0.408 0.179  BGC 2 C4   polymer 1 1 15 ? ? ? 
PRD_900014 C5B  C11 C 0 1 N N R 1.866  33.498 1.426  -0.012 -1.280 0.574  BGC 2 C5   polymer 1 1 16 ? ? ? 
PRD_900014 C6B  C12 C 0 1 N N N 3.055  32.855 0.708  -0.220 -2.701 0.047  BGC 2 C6   polymer 1 1 17 ? ? ? 
PRD_900014 C1B  C7  C 0 1 N N S 0.582  35.533 1.472  1.487  0.590  0.460  BGC 2 C1   polymer 1 1 18 ? ? ? 
PRD_900014 O2B  O6  O 0 1 N N N -1.799 35.503 1.965  0.626  2.847  0.559  BGC 2 O2   polymer 1 1 19 ? ? ? 
PRD_900014 O3B  O7  O 0 1 N N N -1.826 32.717 1.367  -2.039 1.864  0.232  BGC 2 O3   polymer 1 1 20 ? ? ? 
PRD_900014 O4B  O8  O 0 1 N N N 0.853  31.428 1.923  -2.393 -0.920 0.789  BGC 2 O4   polymer 1 1 21 ? ? ? 
PRD_900014 O5B  O9  O 0 1 N N N 1.669  34.806 0.884  1.182  -0.733 0.011  BGC 2 O5   polymer 1 1 22 ? ? ? 
PRD_900014 O6B  O10 O 0 1 N N N 4.246  33.573 1.054  0.836  -3.542 0.513  BGC 2 O6   polymer 1 1 23 ? ? ? 
PRD_900014 C2A  C2  C 0 1 N N R 1.029  29.068 1.643  -4.766 -1.376 0.714  BGC 3 C2   polymer 1 1 24 ? ? ? 
PRD_900014 C3A  C3  C 0 1 N N S 0.267  27.840 1.166  -6.048 -1.065 -0.065 BGC 3 C3   polymer 1 1 25 ? ? ? 
PRD_900014 C4A  C4  C 0 1 N N S -1.119 27.773 1.800  -6.231 0.454  -0.140 BGC 3 C4   polymer 1 1 26 ? ? ? 
PRD_900014 C5A  C5  C 0 1 N N R -1.843 29.100 1.606  -4.991 1.079  -0.787 BGC 3 C5   polymer 1 1 27 ? ? ? 
PRD_900014 C6A  C6  C 0 1 N N N -3.151 29.146 2.374  -5.140 2.601  -0.811 BGC 3 C6   polymer 1 1 28 ? ? ? 
PRD_900014 C1A  C1  C 0 1 N N S 0.181  30.302 1.404  -3.584 -0.681 0.035  BGC 3 C1   polymer 1 1 29 ? ? ? 
PRD_900014 O2A  O1  O 0 1 N N N 2.267  29.219 0.940  -4.546 -2.787 0.730  BGC 3 O2   polymer 1 1 30 ? ? ? 
PRD_900014 O3A  O2  O 0 1 N N N 1.003  26.666 1.509  -7.168 -1.649 0.603  BGC 3 O3   polymer 1 1 31 ? ? ? 
PRD_900014 O4A  O3  O 0 1 N N N -1.865 26.676 1.270  -7.385 0.758  -0.926 BGC 3 O4   polymer 1 1 32 ? ? ? 
PRD_900014 O5A  O4  O 0 1 N N N -1.053 30.178 2.106  -3.832 0.725  -0.030 BGC 3 O5   polymer 1 1 33 ? ? ? 
PRD_900014 O6A  O5  O 0 1 N N N -3.781 30.423 2.229  -4.039 3.177  -1.517 BGC 3 O6   polymer 1 1 34 ? ? ? 
PRD_900014 H1C  H22 H 0 1 N N N 2.864  41.333 1.502  7.414  -1.205 -0.010 GLC 1 H1   polymer 1 1 35 ? ? ? 
PRD_900014 H2C  H23 H 0 1 N N N 3.612  39.064 1.037  5.214  -2.068 0.697  GLC 1 H2   polymer 1 1 36 ? ? ? 
PRD_900014 H3C  H24 H 0 1 N N N 1.094  38.914 -0.666 4.145  -0.534 -1.718 GLC 1 H3   polymer 1 1 37 ? ? ? 
PRD_900014 H4C  H25 H 0 1 N N N 2.121  37.401 1.785  3.711  -0.097 1.273  GLC 1 H4   polymer 1 1 38 ? ? ? 
PRD_900014 H5C  H26 H 0 1 N N N -0.249 39.255 1.298  5.214  1.578  -0.791 GLC 1 H5   polymer 1 1 39 ? ? ? 
PRD_900014 H6C1 H27 H 0 1 N N N -0.624 37.478 3.050  4.002  2.853  1.003  GLC 1 H61  polymer 1 1 40 ? ? ? 
PRD_900014 H6C2 H28 H 0 1 N N N 0.753  38.179 3.966  4.901  1.922  2.224  GLC 1 H62  polymer 1 1 41 ? ? ? 
PRD_900014 HO1C H29 H 0 1 N N N 0.749  41.913 0.680  7.425  0.437  -1.745 GLC 1 HO1  polymer 1 1 42 ? ? ? 
PRD_900014 HO2C H30 H 0 1 N N N 4.174  40.773 -0.438 6.358  -3.233 -1.048 GLC 1 HO2  polymer 1 1 43 ? ? ? 
PRD_900014 HO3C H31 H 0 1 N N N 2.002  36.822 -1.164 2.992  -2.560 -1.182 GLC 1 HO3  polymer 1 1 44 ? ? ? 
PRD_900014 HO6C H32 H 0 1 N N N -1.297 39.098 4.583  5.995  3.976  1.689  GLC 1 HO6  polymer 1 1 45 ? ? ? 
PRD_900014 H2B  H13 H 0 1 N N N -0.959 34.759 0.224  0.269  1.568  -1.026 BGC 2 H2   polymer 1 1 46 ? ? ? 
PRD_900014 H3B  H14 H 0 1 N N N -0.599 33.386 2.911  -0.898 1.041  1.747  BGC 2 H3   polymer 1 1 47 ? ? ? 
PRD_900014 H4B  H15 H 0 1 N N N 0.445  32.489 0.187  -1.320 -0.415 -0.905 BGC 2 H4   polymer 1 1 48 ? ? ? 
PRD_900014 H5B  H16 H 0 1 N N N 2.102  33.569 2.498  0.077  -1.305 1.660  BGC 2 H5   polymer 1 1 49 ? ? ? 
PRD_900014 H6B1 H17 H 0 1 N N N 2.899  32.900 -0.380 -1.175 -3.085 0.405  BGC 2 H6C1 polymer 1 1 50 ? ? ? 
PRD_900014 H6B2 H18 H 0 1 N N N 3.152  31.805 1.021  -0.220 -2.687 -1.043 BGC 2 H6C2 polymer 1 1 51 ? ? ? 
PRD_900014 H1B  H12 H 0 1 N N N 0.767  35.713 2.541  1.595  0.589  1.545  BGC 2 H1   polymer 1 1 52 ? ? ? 
PRD_900014 HO2B H19 H 0 1 N N N -2.614 35.030 1.846  1.448  3.231  0.224  BGC 2 HB   polymer 1 1 53 ? ? ? 
PRD_900014 HO3B H20 H 0 1 N N N -2.589 33.163 1.715  -1.946 2.789  0.497  BGC 2 HC   polymer 1 1 54 ? ? ? 
PRD_900014 HO6B H21 H 0 1 N N N 4.991  33.182 0.613  0.769  -4.460 0.217  BGC 2 H6   polymer 1 1 55 ? ? ? 
PRD_900014 H2A  H2  H 0 1 N N N 1.218  28.970 2.722  -4.865 -1.011 1.737  BGC 3 H2   polymer 1 1 56 ? ? ? 
PRD_900014 H3A  H3  H 0 1 N N N 0.150  27.902 0.074  -5.970 -1.474 -1.073 BGC 3 H3   polymer 1 1 57 ? ? ? 
PRD_900014 H4A  H4  H 0 1 N N N -0.984 27.622 2.881  -6.359 0.856  0.865  BGC 3 H4   polymer 1 1 58 ? ? ? 
PRD_900014 H5A  H5  H 0 1 N N N -2.050 29.242 0.535  -4.887 0.707  -1.806 BGC 3 H5   polymer 1 1 59 ? ? ? 
PRD_900014 H6A1 H6  H 0 1 N N N -3.824 28.366 1.988  -6.072 2.867  -1.310 BGC 3 H6C1 polymer 1 1 60 ? ? ? 
PRD_900014 H6A2 H7  H 0 1 N N N -2.950 28.962 3.440  -5.155 2.981  0.211  BGC 3 H6C2 polymer 1 1 61 ? ? ? 
PRD_900014 H1A  H1  H 0 1 N N N 0.002  30.417 0.325  -3.461 -1.075 -0.974 BGC 3 H1   polymer 1 1 62 ? ? ? 
PRD_900014 HO2A H8  H 0 1 N N N 2.720  29.991 1.258  -3.747 -3.056 1.204  BGC 3 HB   polymer 1 1 63 ? ? ? 
PRD_900014 HO3A H9  H 0 1 N N N 0.530  25.897 1.213  -7.115 -2.610 0.692  BGC 3 HC   polymer 1 1 64 ? ? ? 
PRD_900014 HO4A H10 H 0 1 N N N -2.724 26.651 1.676  -8.207 0.389  -0.576 BGC 3 HD   polymer 1 1 65 ? ? ? 
PRD_900014 HO6A H11 H 0 1 N N N -4.597 30.431 2.716  -4.068 4.141  -1.572 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_900014 O3C C3C  SING N N 1  
PRD_900014 O2C C2C  SING N N 2  
PRD_900014 C3C C2C  SING N N 3  
PRD_900014 C3C C4C  SING N N 4  
PRD_900014 O1C C1C  SING N N 5  
PRD_900014 C2C C1C  SING N N 6  
PRD_900014 C6B O6B  SING N N 7  
PRD_900014 C6B C5B  SING N N 8  
PRD_900014 O4C C4C  SING N N 9  
PRD_900014 O4C C1B  SING N N 10 
PRD_900014 O5B C5B  SING N N 11 
PRD_900014 O5B C1B  SING N N 12 
PRD_900014 O2A C2A  SING N N 13 
PRD_900014 C1C O5C  SING N N 14 
PRD_900014 C4C C5C  SING N N 15 
PRD_900014 C3A O3A  SING N N 16 
PRD_900014 C3A C2A  SING N N 17 
PRD_900014 C3A C4A  SING N N 18 
PRD_900014 C4B C5B  SING N N 19 
PRD_900014 C4B C3B  SING N N 20 
PRD_900014 C4B O4B  SING N N 21 
PRD_900014 O4A C4A  SING N N 22 
PRD_900014 C2B C1B  SING N N 23 
PRD_900014 C2B C3B  SING N N 24 
PRD_900014 C2B O2B  SING N N 25 
PRD_900014 O3B C3B  SING N N 26 
PRD_900014 C1A C2A  SING N N 27 
PRD_900014 C1A O4B  SING N N 28 
PRD_900014 C1A O5A  SING N N 29 
PRD_900014 C5A C4A  SING N N 30 
PRD_900014 C5A O5A  SING N N 31 
PRD_900014 C5A C6A  SING N N 32 
PRD_900014 C5C O5C  SING N N 33 
PRD_900014 C5C C6C  SING N N 34 
PRD_900014 O6A C6A  SING N N 35 
PRD_900014 C6C O6C  SING N N 36 
PRD_900014 C1A H1A  SING N N 37 
PRD_900014 C2A H2A  SING N N 38 
PRD_900014 C3A H3A  SING N N 39 
PRD_900014 C4A H4A  SING N N 40 
PRD_900014 C5A H5A  SING N N 41 
PRD_900014 C6A H6A1 SING N N 42 
PRD_900014 C6A H6A2 SING N N 43 
PRD_900014 O2A HO2A SING N N 44 
PRD_900014 O3A HO3A SING N N 45 
PRD_900014 O4A HO4A SING N N 46 
PRD_900014 O6A HO6A SING N N 47 
PRD_900014 C1B H1B  SING N N 48 
PRD_900014 C2B H2B  SING N N 49 
PRD_900014 C3B H3B  SING N N 50 
PRD_900014 C4B H4B  SING N N 51 
PRD_900014 C5B H5B  SING N N 52 
PRD_900014 C6B H6B1 SING N N 53 
PRD_900014 C6B H6B2 SING N N 54 
PRD_900014 O2B HO2B SING N N 55 
PRD_900014 O3B HO3B SING N N 56 
PRD_900014 O6B HO6B SING N N 57 
PRD_900014 C1C H1C  SING N N 58 
PRD_900014 C2C H2C  SING N N 59 
PRD_900014 C3C H3C  SING N N 60 
PRD_900014 C4C H4C  SING N N 61 
PRD_900014 C5C H5C  SING N N 62 
PRD_900014 C6C H6C1 SING N N 63 
PRD_900014 C6C H6C2 SING N N 64 
PRD_900014 O1C HO1C SING N N 65 
PRD_900014 O2C HO2C SING N N 66 
PRD_900014 O3C HO3C SING N N 67 
PRD_900014 O6C HO6C 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_900014 SMILES           ACDLabs              12.01 "C1(C(C(O)C(C(O1)CO)O)O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)O)O)O)O)O"                                                                                                                                       
PRD_900014 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_900014 InChIKey         InChI                1.03  FYGDTMLNYKFZSV-RZDZXANRSA-N                                                                                                                                                                            
PRD_900014 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_900014 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_900014 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_900014 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"                                                                                                                                       
# 
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_900014 "SYSTEMATIC NAME" ACDLabs              12.01 "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose"                                                                                                                                                                  
PRD_900014 "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~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},
 4~{R},5~{R},6~{S})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
;
# 
