data_MLR
# 
_chem_comp.id                                    MLR 
_chem_comp.name                                  MALTOTRIOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H32 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AMYLOTRIOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        504.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MLR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1URS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MLR C1A  C1A  C 0 1 N N S 16.624 5.481  18.029 1.458  -0.254 5.611  C1A  MLR 1  
MLR C2A  C2A  C 0 1 N N R 17.041 5.278  16.590 0.173  0.576  5.615  C2A  MLR 2  
MLR C3A  C3A  C 0 1 N N R 15.874 4.760  15.784 -0.721 0.117  4.458  C3A  MLR 3  
MLR C4A  C4A  C 0 1 N N S 15.468 3.388  16.404 0.089  0.175  3.158  C4A  MLR 4  
MLR C5A  C5A  C 0 1 N N R 15.001 3.644  17.886 1.381  -0.624 3.339  C5A  MLR 5  
MLR C6A  C6A  C 0 1 N N N 14.605 2.388  18.673 2.183  -0.598 2.036  C6A  MLR 6  
MLR O1X  O1X  O 0 1 N N N 15.598 6.474  18.132 1.129  -1.638 5.745  O1X  MLR 7  
MLR O2A  O2A  O 0 1 N N N 17.534 6.531  16.125 -0.514 0.391  6.854  O2A  MLR 8  
MLR O3A  O3A  O 0 1 N N N 16.317 4.578  14.425 -1.856 0.980  4.354  O3A  MLR 9  
MLR O4A  O4A  O 0 1 N N N 14.357 2.972  15.656 -0.676 -0.389 2.092  O4A  MLR 10 
MLR O5A  O5A  O 0 1 N N N 16.075 4.280  18.588 2.161  -0.051 4.387  O5A  MLR 11 
MLR O6A  O6A  O 0 1 N N N 14.248 2.754  20.031 3.353  -1.407 2.181  O6A  MLR 12 
MLR C1B  C1B  C 0 1 N N R 14.562 1.503  15.098 -1.506 0.655  1.582  C1B  MLR 13 
MLR C2B  C2B  C 0 1 N N R 14.366 1.502  13.566 -2.600 0.051  0.699  C2B  MLR 14 
MLR C3B  C3B  C 0 1 N N R 12.943 1.991  13.246 -1.944 -0.727 -0.446 C3B  MLR 15 
MLR C4B  C4B  C 0 1 N N S 11.927 1.099  13.930 -0.960 0.198  -1.168 C4B  MLR 16 
MLR C5B  C5B  C 0 1 N N R 12.165 1.074  15.469 0.009  0.794  -0.145 C5B  MLR 17 
MLR C6B  C6B  C 0 1 N N N 11.168 0.105  16.145 1.016  1.697  -0.862 C6B  MLR 18 
MLR O2B  O2B  O 0 1 N N N 15.326 2.370  12.971 -3.410 -0.833 1.476  O2B  MLR 19 
MLR O3B  O3B  O 0 1 N N N 12.725 1.947  11.810 -2.945 -1.172 -1.363 O3B  MLR 20 
MLR O4B  O4B  O 0 1 N N N 10.608 1.636  13.662 -0.228 -0.547 -2.143 O4B  MLR 21 
MLR O5B  O5B  O 0 1 N N N 13.530 0.609  15.713 -0.712 1.559  0.816  O5B  MLR 22 
MLR O6B  O6B  O 0 1 N N N 11.105 0.207  17.561 2.011  2.132  0.066  O6B  MLR 23 
MLR C1C  C1C  C 0 1 N N R 9.639  1.004  12.889 -1.054 -0.629 -3.306 C1C  MLR 24 
MLR C2C  C2C  C 0 1 N N R 9.039  2.092  11.952 -0.501 -1.702 -4.246 C2C  MLR 25 
MLR C3C  C3C  C 0 1 N N S 8.333  3.195  12.816 0.937  -1.337 -4.628 C3C  MLR 26 
MLR C4C  C4C  C 0 1 N N S 7.227  2.519  13.671 0.948  0.089  -5.188 C4C  MLR 27 
MLR C5C  C5C  C 0 1 N N R 7.874  1.435  14.567 0.286  1.026  -4.175 C5C  MLR 28 
MLR C6C  C6C  C 0 1 N N N 6.849  0.690  15.410 0.324  2.460  -4.709 C6C  MLR 29 
MLR O2C  O2C  O 0 1 N N N 10.069 2.638  11.161 -0.516 -2.970 -3.587 O2C  MLR 30 
MLR O3C  O3C  O 0 1 N N N 7.784  4.189  11.973 1.415  -2.248 -5.620 O3C  MLR 31 
MLR O4C  O4C  O 0 1 N N N 6.564  3.487  14.486 2.297  0.504  -5.413 O4C  MLR 32 
MLR O5C  O5C  O 0 1 N N N 8.587  0.445  13.745 -1.068 0.633  -3.968 O5C  MLR 33 
MLR O6C  O6C  O 0 1 N N N 7.529  -0.045 16.419 -0.290 3.337  -3.763 O6C  MLR 34 
MLR H1A  H1A  H 0 1 N N N 17.544 5.791  18.576 2.089  0.050  6.446  H1A  MLR 35 
MLR H2A  H2A  H 0 1 N N N 17.843 4.511  16.485 0.420  1.631  5.489  H2A  MLR 36 
MLR H3A  H3A  H 0 1 N N N 15.007 5.461  15.796 -1.054 -0.904 4.637  H3A  MLR 37 
MLR H4A  H4A  H 0 1 N N N 16.296 2.642  16.393 0.331  1.211  2.925  H4A  MLR 38 
MLR H5A  H5A  H 0 1 N N N 14.081 4.270  17.813 1.135  -1.655 3.593  H5A  MLR 39 
MLR H6A1 1H6A H 0 0 N N N 13.795 1.813  18.166 1.570  -0.988 1.224  H6A1 MLR 40 
MLR H6A2 2H6A H 0 0 N N N 15.399 1.606  18.643 2.476  0.426  1.810  H6A2 MLR 41 
MLR H1X  H1X  H 0 1 N N N 15.336 6.601  19.036 1.964  -2.125 5.738  H1X  MLR 42 
MLR HOA2 2HOA H 0 0 N N N 17.796 6.403  15.220 0.082  0.692  7.553  HOA2 MLR 43 
MLR HOA3 3HOA H 0 0 N N N 15.582 4.252  13.917 -2.336 0.912  5.191  HOA3 MLR 44 
MLR HOA6 6HOA H 0 0 N N N 14.002 1.976  20.518 3.828  -1.363 1.340  HOA6 MLR 45 
MLR H1B  H1B  H 0 1 N N N 15.588 1.145  15.346 -1.966 1.191  2.413  H1B  MLR 46 
MLR H2B  H2B  H 0 1 N N N 14.503 0.472  13.159 -3.221 0.848  0.289  H2B  MLR 47 
MLR H3B  H3B  H 0 1 N N N 12.826 3.037  13.613 -1.408 -1.587 -0.043 H3B  MLR 48 
MLR H4B  H4B  H 0 1 N N N 12.022 0.058  13.541 -1.509 1.001  -1.660 H4B  MLR 49 
MLR H5B  H5B  H 0 1 N N N 12.015 2.095  15.891 0.541  -0.012 0.358  H5B  MLR 50 
MLR H6B1 1H6B H 0 0 N N N 10.151 0.226  15.703 1.492  1.141  -1.670 H6B1 MLR 51 
MLR H6B2 2H6B H 0 0 N N N 11.385 -0.946 15.842 0.498  2.563  -1.272 H6B2 MLR 52 
MLR HOB2 2HOB H 0 0 N N N 15.205 2.369  12.028 -3.803 -0.303 2.183  HOB2 MLR 53 
MLR HOB3 3HOB H 0 0 N N N 11.846 2.249  11.612 -3.541 -1.751 -0.867 HOB3 MLR 54 
MLR HOB6 6HOB H 0 0 N N N 10.492 -0.388 17.976 2.623  2.697  -0.424 HOB6 MLR 55 
MLR H1C  H1C  H 0 1 N N N 10.081 0.163  12.304 -2.070 -0.895 -3.011 H1C  MLR 56 
MLR H2C  H2C  H 0 1 N N N 8.275  1.643  11.274 -1.116 -1.751 -5.145 H2C  MLR 57 
MLR H3C  H3C  H 0 1 N N N 9.070  3.688  13.491 1.574  -1.390 -3.746 H3C  MLR 58 
MLR H4C  H4C  H 0 1 N N N 6.473  2.052  12.994 0.396  0.116  -6.127 H4C  MLR 59 
MLR H5C  H5C  H 0 1 N N N 8.578  1.971  15.244 0.826  0.978  -3.230 H5C  MLR 60 
MLR H6C1 1H6C H 0 0 N N N 6.070  1.368  15.830 -0.215 2.510  -5.655 H6C1 MLR 61 
MLR H6C2 2H6C H 0 0 N N N 6.178  0.046  14.793 1.360  2.762  -4.865 H6C2 MLR 62 
MLR HOC2 2HOC H 0 0 N N N 9.702  3.302  10.589 -1.437 -3.156 -3.360 HOC2 MLR 63 
MLR HOC3 3HOC H 0 0 N N N 7.356  4.856  12.496 1.379  -3.132 -5.229 HOC3 MLR 64 
MLR HOC4 4HOC H 0 0 N N N 5.887  3.073  15.009 2.678  -0.116 -6.049 HOC4 MLR 65 
MLR HOC6 6HOC H 0 0 N N N 6.889  -0.510 16.945 -0.245 4.227  -4.137 HOC6 MLR 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 
MLR C1A C2A  SING N N 1  
MLR C1A O1X  SING N N 2  
MLR C1A O5A  SING N N 3  
MLR C1A H1A  SING N N 4  
MLR C2A C3A  SING N N 5  
MLR C2A O2A  SING N N 6  
MLR C2A H2A  SING N N 7  
MLR C3A C4A  SING N N 8  
MLR C3A O3A  SING N N 9  
MLR C3A H3A  SING N N 10 
MLR C4A C5A  SING N N 11 
MLR C4A O4A  SING N N 12 
MLR C4A H4A  SING N N 13 
MLR C5A C6A  SING N N 14 
MLR C5A O5A  SING N N 15 
MLR C5A H5A  SING N N 16 
MLR C6A O6A  SING N N 17 
MLR C6A H6A1 SING N N 18 
MLR C6A H6A2 SING N N 19 
MLR O1X H1X  SING N N 20 
MLR O2A HOA2 SING N N 21 
MLR O3A HOA3 SING N N 22 
MLR O4A C1B  SING N N 23 
MLR O6A HOA6 SING N N 24 
MLR C1B C2B  SING N N 25 
MLR C1B O5B  SING N N 26 
MLR C1B H1B  SING N N 27 
MLR C2B C3B  SING N N 28 
MLR C2B O2B  SING N N 29 
MLR C2B H2B  SING N N 30 
MLR C3B C4B  SING N N 31 
MLR C3B O3B  SING N N 32 
MLR C3B H3B  SING N N 33 
MLR C4B C5B  SING N N 34 
MLR C4B O4B  SING N N 35 
MLR C4B H4B  SING N N 36 
MLR C5B C6B  SING N N 37 
MLR C5B O5B  SING N N 38 
MLR C5B H5B  SING N N 39 
MLR C6B O6B  SING N N 40 
MLR C6B H6B1 SING N N 41 
MLR C6B H6B2 SING N N 42 
MLR O2B HOB2 SING N N 43 
MLR O3B HOB3 SING N N 44 
MLR O4B C1C  SING N N 45 
MLR O6B HOB6 SING N N 46 
MLR C1C C2C  SING N N 47 
MLR C1C O5C  SING N N 48 
MLR C1C H1C  SING N N 49 
MLR C2C C3C  SING N N 50 
MLR C2C O2C  SING N N 51 
MLR C2C H2C  SING N N 52 
MLR C3C C4C  SING N N 53 
MLR C3C O3C  SING N N 54 
MLR C3C H3C  SING N N 55 
MLR C4C C5C  SING N N 56 
MLR C4C O4C  SING N N 57 
MLR C4C H4C  SING N N 58 
MLR C5C C6C  SING N N 59 
MLR C5C O5C  SING N N 60 
MLR C5C H5C  SING N N 61 
MLR C6C O6C  SING N N 62 
MLR C6C H6C1 SING N N 63 
MLR C6C H6C2 SING N N 64 
MLR O2C HOC2 SING N N 65 
MLR O3C HOC3 SING N N 66 
MLR O4C HOC4 SING N N 67 
MLR 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 
MLR 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                                                                                                                                      
MLR InChI            InChI                1.02b InChI=1/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)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1 
MLR InChIKey         InChI                1.02b FYGDTMLNYKFZSV-PXXRMHSHBO                                                                                                                                                                         
MLR 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                                                                     
MLR 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                                                                                           
MLR 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)CO)O)O)O)O                                                                
MLR 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                                                                                                                                    
# 
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 
MLR "SYSTEMATIC NAME" ACDLabs              10.04 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose                                                                                                         
MLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
