data_PRDCC_900114
# 
_chem_comp.id                                    PRD_900114 
_chem_comp.name                                  GALACTOTRIOSE 
_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_900114 C1A  C13 C 0 1 N N R 17.216 -4.932  38.023 5.990  0.823  0.260  GAL 1 C1  polymer 1 1 1  ? ? ? 
PRD_900114 C2A  C14 C 0 1 N N R 16.931 -6.342  38.568 5.398  -0.476 0.814  GAL 1 C2  polymer 1 1 2  ? ? ? 
PRD_900114 C3A  C15 C 0 1 N N R 16.948 -6.268  40.098 4.636  -1.198 -0.302 GAL 1 C3  polymer 1 1 3  ? ? ? 
PRD_900114 C4A  C16 C 0 1 N N R 18.324 -5.800  40.567 3.561  -0.261 -0.861 GAL 1 C4  polymer 1 1 4  ? ? ? 
PRD_900114 C5A  C17 C 0 1 N N R 18.634 -4.416  39.961 4.224  1.030  -1.350 GAL 1 C5  polymer 1 1 5  ? ? ? 
PRD_900114 C6A  C18 C 0 1 N N N 20.022 -3.909  40.348 3.150  1.995  -1.855 GAL 1 C6  polymer 1 1 6  ? ? ? 
PRD_900114 O1   O1  O 0 1 N N N 17.216 -4.957  36.637 6.654  1.530  1.309  GAL 1 O1  polymer 1 1 7  ? ? ? 
PRD_900114 O2   O2  O 0 1 N N N 15.636 -6.777  38.122 6.451  -1.314 1.293  GAL 1 O2  polymer 1 1 8  ? ? ? 
PRD_900114 O3   O3  O 0 1 N N N 16.684 -7.571  40.653 4.019  -2.374 0.224  GAL 1 O3  polymer 1 1 9  ? ? ? 
PRD_900114 O4   O4  O 0 1 N N N 19.336 -6.768  40.162 2.616  0.048  0.166  GAL 1 O4  polymer 1 1 10 ? ? ? 
PRD_900114 O5   O5  O 0 1 N N N 18.525 -4.484  38.496 4.941  1.634  -0.272 GAL 1 O5  polymer 1 1 11 ? ? ? 
PRD_900114 O6   O16 O 0 1 N N N 20.423 -2.906  39.416 3.775  3.151  -2.417 GAL 1 O6  polymer 1 1 12 ? ? ? 
PRD_900114 CJ1  C1  C 0 1 N N S 19.818 -7.538  41.246 1.514  -0.859 0.233  GAL 2 C1  polymer 1 1 13 ? ? ? 
PRD_900114 CJ2  C2  C 0 1 N N R 20.115 -8.957  40.775 0.638  -0.509 1.439  GAL 2 C2  polymer 1 1 14 ? ? ? 
PRD_900114 CJ3  C3  C 0 1 N N R 20.649 -9.738  41.975 -0.573 -1.447 1.469  GAL 2 C3  polymer 1 1 15 ? ? ? 
PRD_900114 CJ4  C4  C 0 1 N N R 21.942 -9.078  42.464 -1.332 -1.326 0.144  GAL 2 C4  polymer 1 1 16 ? ? ? 
PRD_900114 CJ5  C5  C 0 1 N N R 21.642 -7.612  42.884 -0.379 -1.645 -1.011 GAL 2 C5  polymer 1 1 17 ? ? ? 
PRD_900114 CJ6  C6  C 0 1 N N N 22.881 -6.852  43.368 -1.114 -1.468 -2.342 GAL 2 C6  polymer 1 1 18 ? ? ? 
PRD_900114 OJ2  O7  O 0 1 N N N 18.899 -9.547  40.313 1.394  -0.666 2.641  GAL 2 O2  polymer 1 1 19 ? ? ? 
PRD_900114 OJ3  O8  O 0 1 N N N 20.944 -11.088 41.576 -1.435 -1.080 2.549  GAL 2 O3  polymer 1 1 20 ? ? ? 
PRD_900114 OJ4  O9  O 0 1 N N N 22.931 -9.104  41.380 -1.831 0.005  -0.001 GAL 2 O4  polymer 1 1 21 ? ? ? 
PRD_900114 OJ5  O6  O 0 1 N N N 21.037 -6.898  41.744 0.739  -0.757 -0.963 GAL 2 O5  polymer 1 1 22 ? ? ? 
PRD_900114 OJ6  O10 O 0 1 N N N 23.662 -6.460  42.243 -0.262 -1.876 -3.414 GAL 2 O6  polymer 1 1 23 ? ? ? 
PRD_900114 CQ1  C7  C 0 1 N N S 24.119 -9.802  41.732 -3.139 0.199  0.541  GAL 3 C1  polymer 1 1 24 ? ? ? 
PRD_900114 CQ2  C8  C 0 1 N N R 24.672 -10.559 40.514 -3.519 1.678  0.442  GAL 3 C2  polymer 1 1 25 ? ? ? 
PRD_900114 CQ3  C9  C 0 1 N N S 25.953 -11.261 40.966 -4.944 1.867  0.970  GAL 3 C3  polymer 1 1 26 ? ? ? 
PRD_900114 CQ4  C10 C 0 1 N N R 26.962 -10.180 41.425 -5.895 0.969  0.173  GAL 3 C4  polymer 1 1 27 ? ? ? 
PRD_900114 CQ5  C11 C 0 1 N N R 26.370 -9.389  42.597 -5.423 -0.484 0.282  GAL 3 C5  polymer 1 1 28 ? ? ? 
PRD_900114 CQ6  C12 C 0 1 N N N 27.305 -8.273  43.069 -6.333 -1.380 -0.561 GAL 3 C6  polymer 1 1 29 ? ? ? 
PRD_900114 OQ2  O12 O 0 1 N N N 23.718 -11.547 40.084 -2.612 2.457  1.226  GAL 3 O2  polymer 1 1 30 ? ? ? 
PRD_900114 OQ3  O13 O 0 1 N N N 26.512 -11.989 39.853 -5.334 3.233  0.814  GAL 3 O3  polymer 1 1 31 ? ? ? 
PRD_900114 OQ4  O14 O 0 1 N N N 27.195 -9.251  40.354 -5.894 1.370  -1.199 GAL 3 O4  polymer 1 1 32 ? ? ? 
PRD_900114 OQ5  O11 O 0 1 N N N 25.090 -8.806  42.187 -4.080 -0.584 -0.196 GAL 3 O5  polymer 1 1 33 ? ? ? 
PRD_900114 OQ6  O15 O 0 1 N N N 26.524 -7.177  43.567 -5.965 -2.747 -0.368 GAL 3 O6  polymer 1 1 34 ? ? ? 
PRD_900114 H1A  H25 H 0 1 N N N 16.438 -4.250  38.397 6.704  0.589  -0.530 GAL 1 H1  polymer 1 1 35 ? ? ? 
PRD_900114 H2A  H26 H 0 1 N N N 17.716 -7.032  38.225 4.715  -0.245 1.632  GAL 1 H2  polymer 1 1 36 ? ? ? 
PRD_900114 H3A  H27 H 0 1 N N N 16.187 -5.547  40.433 5.330  -1.474 -1.096 GAL 1 H3  polymer 1 1 37 ? ? ? 
PRD_900114 H4A  H28 H 0 1 N N N 18.314 -5.709  41.663 3.050  -0.747 -1.692 GAL 1 H4  polymer 1 1 38 ? ? ? 
PRD_900114 H5A  H29 H 0 1 N N N 17.889 -3.702  40.342 4.915  0.798  -2.161 GAL 1 H5  polymer 1 1 39 ? ? ? 
PRD_900114 H6A1 H30 H 0 1 N N N 19.990 -3.481  41.361 2.547  1.502  -2.616 GAL 1 H61 polymer 1 1 40 ? ? ? 
PRD_900114 HC6A H31 H 0 1 N N N 20.739 -4.743  40.325 2.512  2.296  -1.023 GAL 1 H62 polymer 1 1 41 ? ? ? 
PRD_900114 H1   H1  H 0 1 N N N 16.367 -5.248  36.325 7.054  2.365  1.029  GAL 1 HO1 polymer 1 1 42 ? ? ? 
PRD_900114 H2   H2  H 0 1 N N N 15.461 -7.648  38.459 6.979  -0.918 2.000  GAL 1 HO2 polymer 1 1 43 ? ? ? 
PRD_900114 H3   H3  H 0 1 N N N 16.696 -7.520  41.602 4.642  -3.010 0.602  GAL 1 HO3 polymer 1 1 44 ? ? ? 
PRD_900114 H6   H32 H 0 1 N N N 21.286 -2.584  39.648 3.153  3.808  -2.758 GAL 1 HO6 polymer 1 1 45 ? ? ? 
PRD_900114 HJ1  H4  H 0 1 N N N 19.068 -7.580  42.049 1.888  -1.878 0.339  GAL 2 H1  polymer 1 1 46 ? ? ? 
PRD_900114 HJ2  H5  H 0 1 N N N 20.874 -8.934  39.979 0.298  0.524  1.354  GAL 2 H2  polymer 1 1 47 ? ? ? 
PRD_900114 HJ3  H6  H 0 1 N N N 19.903 -9.725  42.783 -0.235 -2.474 1.605  GAL 2 H3  polymer 1 1 48 ? ? ? 
PRD_900114 HJ4  H7  H 0 1 N N N 22.323 -9.629  43.337 -2.164 -2.030 0.135  GAL 2 H4  polymer 1 1 49 ? ? ? 
PRD_900114 HJ5  H8  H 0 1 N N N 20.916 -7.641  43.710 -0.031 -2.674 -0.922 GAL 2 H5  polymer 1 1 50 ? ? ? 
PRD_900114 HJ61 H10 H 0 1 N N N 23.480 -7.503  44.022 -1.384 -0.420 -2.471 GAL 2 H61 polymer 1 1 51 ? ? ? 
PRD_900114 HJ62 H9  H 0 1 N N N 22.568 -5.958  43.928 -2.017 -2.078 -2.342 GAL 2 H62 polymer 1 1 52 ? ? ? 
PRD_900114 HA   H11 H 0 1 N N N 19.069 -10.433 40.016 2.180  -0.105 2.687  GAL 2 HO2 polymer 1 1 53 ? ? ? 
PRD_900114 HB   H12 H 0 1 N N N 21.276 -11.574 42.322 -1.016 -1.127 3.419  GAL 2 HO3 polymer 1 1 54 ? ? ? 
PRD_900114 HJ6  H13 H 0 1 N N N 24.431 -5.988  42.540 -0.664 -1.791 -4.290 GAL 2 HO6 polymer 1 1 55 ? ? ? 
PRD_900114 HQ1  H14 H 0 1 N N N 23.917 -10.523 42.538 -3.148 -0.111 1.586  GAL 3 H1  polymer 1 1 56 ? ? ? 
PRD_900114 HQ2  H15 H 0 1 N N N 24.900 -9.848  39.706 -3.470 1.998  -0.598 GAL 3 H2  polymer 1 1 57 ? ? ? 
PRD_900114 HQ3  H16 H 0 1 N N N 25.730 -11.936 41.806 -4.982 1.595  2.025  GAL 3 H3  polymer 1 1 58 ? ? ? 
PRD_900114 HQ4  H17 H 0 1 N N N 27.899 -10.663 41.740 -6.904 1.056  0.577  GAL 3 H4  polymer 1 1 59 ? ? ? 
PRD_900114 HQ5  H18 H 0 1 N N N 26.203 -10.082 43.435 -5.463 -0.802 1.323  GAL 3 H5  polymer 1 1 60 ? ? ? 
PRD_900114 HQ61 H19 H 0 1 N N N 27.956 -8.654  43.870 -7.369 -1.236 -0.255 GAL 3 H61 polymer 1 1 61 ? ? ? 
PRD_900114 HQ62 H20 H 0 1 N N N 27.923 -7.930  42.226 -6.225 -1.120 -1.614 GAL 3 H62 polymer 1 1 62 ? ? ? 
PRD_900114 HC   H21 H 0 1 N N N 24.062 -12.013 39.331 -1.689 2.381  0.950  GAL 3 HO2 polymer 1 1 63 ? ? ? 
PRD_900114 HD   H22 H 0 1 N N N 27.309 -12.427 40.129 -4.770 3.860  1.287  GAL 3 HO3 polymer 1 1 64 ? ? ? 
PRD_900114 HE   H23 H 0 1 N N N 27.814 -8.589  40.638 -6.178 2.283  -1.342 GAL 3 HO4 polymer 1 1 65 ? ? ? 
PRD_900114 HQ6  H24 H 0 1 N N N 27.102 -6.483  43.861 -6.502 -3.374 -0.873 GAL 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_900114 O1  C1A  SING N N 1  
PRD_900114 O2  C2A  SING N N 2  
PRD_900114 O3  C3A  SING N N 3  
PRD_900114 O4  C4A  SING N N 4  
PRD_900114 O4  CJ1  SING N N 5  
PRD_900114 O5  C1A  SING N N 6  
PRD_900114 O5  C5A  SING N N 7  
PRD_900114 CJ1 CJ2  SING N N 8  
PRD_900114 CJ1 OJ5  SING N N 9  
PRD_900114 CJ2 OJ2  SING N N 10 
PRD_900114 CJ2 CJ3  SING N N 11 
PRD_900114 CJ3 OJ3  SING N N 12 
PRD_900114 CJ3 CJ4  SING N N 13 
PRD_900114 CJ4 CJ5  SING N N 14 
PRD_900114 CJ4 OJ4  SING N N 15 
PRD_900114 CJ5 CJ6  SING N N 16 
PRD_900114 CJ5 OJ5  SING N N 17 
PRD_900114 CJ6 OJ6  SING N N 18 
PRD_900114 OJ4 CQ1  SING N N 19 
PRD_900114 CQ1 CQ2  SING N N 20 
PRD_900114 CQ1 OQ5  SING N N 21 
PRD_900114 CQ2 CQ3  SING N N 22 
PRD_900114 CQ2 OQ2  SING N N 23 
PRD_900114 CQ3 OQ3  SING N N 24 
PRD_900114 CQ3 CQ4  SING N N 25 
PRD_900114 CQ4 OQ4  SING N N 26 
PRD_900114 CQ4 CQ5  SING N N 27 
PRD_900114 CQ5 OQ5  SING N N 28 
PRD_900114 CQ5 CQ6  SING N N 29 
PRD_900114 CQ6 OQ6  SING N N 30 
PRD_900114 C1A C2A  SING N N 31 
PRD_900114 C2A C3A  SING N N 32 
PRD_900114 C3A C4A  SING N N 33 
PRD_900114 C4A C5A  SING N N 34 
PRD_900114 C5A C6A  SING N N 35 
PRD_900114 C6A O6   SING N N 36 
PRD_900114 O1  H1   SING N N 37 
PRD_900114 O2  H2   SING N N 38 
PRD_900114 O3  H3   SING N N 39 
PRD_900114 CJ1 HJ1  SING N N 40 
PRD_900114 CJ2 HJ2  SING N N 41 
PRD_900114 CJ3 HJ3  SING N N 42 
PRD_900114 CJ4 HJ4  SING N N 43 
PRD_900114 CJ5 HJ5  SING N N 44 
PRD_900114 CJ6 HJ62 SING N N 45 
PRD_900114 CJ6 HJ61 SING N N 46 
PRD_900114 OJ2 HA   SING N N 47 
PRD_900114 OJ3 HB   SING N N 48 
PRD_900114 OJ6 HJ6  SING N N 49 
PRD_900114 CQ1 HQ1  SING N N 50 
PRD_900114 CQ2 HQ2  SING N N 51 
PRD_900114 CQ3 HQ3  SING N N 52 
PRD_900114 CQ4 HQ4  SING N N 53 
PRD_900114 CQ5 HQ5  SING N N 54 
PRD_900114 CQ6 HQ61 SING N N 55 
PRD_900114 CQ6 HQ62 SING N N 56 
PRD_900114 OQ2 HC   SING N N 57 
PRD_900114 OQ3 HD   SING N N 58 
PRD_900114 OQ4 HE   SING N N 59 
PRD_900114 OQ6 HQ6  SING N N 60 
PRD_900114 C1A H1A  SING N N 61 
PRD_900114 C2A H2A  SING N N 62 
PRD_900114 C3A H3A  SING N N 63 
PRD_900114 C4A H4A  SING N N 64 
PRD_900114 C5A H5A  SING N N 65 
PRD_900114 C6A H6A1 SING N N 66 
PRD_900114 C6A HC6A SING N N 67 
PRD_900114 O6  H6   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_900114 SMILES           ACDLabs              10.04 "O(C1C(OC(O)C(O)C1O)CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO"                                                                                                                                         
PRD_900114 SMILES_CANONICAL CACTVS               3.341 
;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_900114 SMILES           CACTVS               3.341 "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_900114 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;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)C
 O)O)O)O)O
;
PRD_900114 SMILES           "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O"                                                                                                                                       
PRD_900114 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_900114 InChIKey         InChI                1.03  FYGDTMLNYKFZSV-XJJKTWKOSA-N                                                                                                                                                                            
# 
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_900114 "SYSTEMATIC NAME" ACDLabs              10.04 "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose"                                                                                                        
PRD_900114 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymet
 hyl)oxan-2-yl]oxy-oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
;
# 
