data_CTR
# 
_chem_comp.id                                    CTR 
_chem_comp.name                                  CELLOTRIOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C18 H32 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                     CTR 
_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        3A3H 
_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 
CTR C1A  C1A  C 0 1 N N S 57.655 50.176 37.840 -0.326 0.471  -3.481 C1A  CTR 1  
CTR C2A  C2A  C 0 1 N N R 57.037 50.790 39.086 -0.901 1.335  -4.605 C2A  CTR 2  
CTR C3A  C3A  C 0 1 N N S 55.845 51.655 38.714 -1.266 0.434  -5.790 C3A  CTR 3  
CTR C4A  C4A  C 0 1 N N S 56.341 52.708 37.700 -0.035 -0.396 -6.170 C4A  CTR 4  
CTR C5A  C5A  C 0 1 N N R 56.991 52.031 36.513 0.472  -1.131 -4.927 C5A  CTR 5  
CTR C6A  C6A  C 0 1 N N N 57.535 53.037 35.533 1.680  -1.992 -5.304 C6A  CTR 6  
CTR O2A  O2A  O 0 1 N N N 56.640 49.719 39.944 -2.070 2.012  -4.139 O2A  CTR 7  
CTR O3A  O3A  O 0 1 N N N 55.359 52.268 39.893 -1.665 1.240  -6.901 O3A  CTR 8  
CTR O4A  O4A  O 0 1 N N N 55.245 53.503 37.216 -0.393 -1.348 -7.175 O4A  CTR 9  
CTR O5A  O5A  O 0 1 N N N 58.114 51.239 36.976 0.856  -0.184 -3.932 O5A  CTR 10 
CTR O6A  O6A  O 0 1 N N N 58.383 53.963 36.163 2.153  -2.680 -4.144 O6A  CTR 11 
CTR C1B  C1B  C 0 1 N N S 61.219 46.521 36.732 0.729  0.155  1.525  C1B  CTR 12 
CTR C2B  C2B  C 0 1 N N R 61.567 47.929 36.310 1.881  -0.109 0.554  C2B  CTR 13 
CTR C3B  C3B  C 0 1 N N R 60.976 48.870 37.371 1.666  0.723  -0.714 C3B  CTR 14 
CTR C4B  C4B  C 0 1 N N S 59.461 48.593 37.349 0.267  0.426  -1.265 C4B  CTR 15 
CTR C5B  C5B  C 0 1 N N R 59.180 47.196 37.785 -0.764 0.648  -0.156 C5B  CTR 16 
CTR C6B  C6B  C 0 1 N N N 57.755 46.781 37.858 -2.168 0.384  -0.705 C6B  CTR 17 
CTR O2B  O2B  O 0 1 N N N 62.980 47.999 36.268 3.119  0.261  1.164  O2B  CTR 18 
CTR O3B  O3B  O 0 1 N N N 61.222 50.189 36.992 2.649  0.377  -1.692 O3B  CTR 19 
CTR O4B  O4B  O 0 1 N N N 58.788 49.458 38.299 -0.011 1.300  -2.360 O4B  CTR 20 
CTR O5B  O5B  O 0 1 N N N 59.808 46.324 36.807 -0.505 -0.238 0.929  O5B  CTR 21 
CTR O6B  O6B  O 0 1 N N N 57.115 46.834 36.621 -3.131 0.600  0.327  O6B  CTR 22 
CTR C1C  C1C  C 0 1 N N S 61.979 41.797 35.966 -0.883 -0.101 6.385  C1C  CTR 23 
CTR C2C  C2C  C 0 1 N N R 60.862 42.124 35.130 -1.762 -0.763 5.322  C2C  CTR 24 
CTR C3C  C3C  C 0 1 N N R 60.996 43.608 34.673 -0.871 -1.270 4.182  C3C  CTR 25 
CTR C4C  C4C  C 0 1 N N S 61.392 44.327 35.968 -0.005 -0.109 3.683  C4C  CTR 26 
CTR C5C  C5C  C 0 1 N N R 62.734 43.871 36.419 0.741  0.504  4.869  C5C  CTR 27 
CTR C6C  C6C  C 0 1 N N N 63.355 44.612 37.574 1.633  1.645  4.376  C6C  CTR 28 
CTR O1C  O1C  O 0 1 N Y N 62.931 40.804 35.666 0.068  -1.050 6.872  O1C  CTR 29 
CTR O2C  O2C  O 0 1 N N N 60.647 41.307 34.012 -2.471 -1.860 5.900  O2C  CTR 30 
CTR O3C  O3C  O 0 1 N N N 59.739 44.001 34.282 -1.686 -1.756 3.113  O3C  CTR 31 
CTR O4C  O4C  O 0 1 N N N 61.616 45.727 35.653 0.937  -0.594 2.724  O4C  CTR 32 
CTR O5C  O5C  O 0 1 N N N 62.458 42.582 37.005 -0.194 1.011  5.819  O5C  CTR 33 
CTR O6C  O6C  O 0 1 N N N 62.804 43.986 38.701 2.337  2.213  5.482  O6C  CTR 34 
CTR H1A  H1A  H 0 1 N N N 56.932 49.532 37.285 -1.063 -0.274 -3.184 H1A  CTR 35 
CTR H2A  H2A  H 0 1 N N N 57.773 51.445 39.606 -0.157 2.067  -4.920 H2A  CTR 36 
CTR H3A  H3A  H 0 1 N N N 55.018 51.062 38.257 -2.084 -0.228 -5.507 H3A  CTR 37 
CTR H4A  H4A  H 0 1 N N N 57.079 53.358 38.224 0.745  0.260  -6.552 H4A  CTR 38 
CTR H5A  H5A  H 0 1 N N N 56.214 51.405 36.014 -0.318 -1.769 -4.534 H5A  CTR 39 
CTR H6A1 1H6A H 0 0 N N N 58.042 52.537 34.674 2.472  -1.354 -5.697 H6A1 CTR 40 
CTR H6A2 2H6A H 0 0 N N N 56.715 53.547 34.975 1.386  -2.717 -6.062 H6A2 CTR 41 
CTR HO2A AHO2 H 0 0 N N N 56.253 50.102 40.722 -1.796 2.560  -3.391 HO2A CTR 42 
CTR HO3A AHO3 H 0 0 N N N 54.613 52.809 39.660 -2.432 1.754  -6.612 HO3A CTR 43 
CTR HO4A AHO4 H 0 0 N N N 55.550 54.151 36.592 -0.714 -0.844 -7.935 HO4A CTR 44 
CTR HO6A AHO6 H 0 0 N N N 58.726 54.597 35.544 2.913  -3.210 -4.425 HO6A CTR 45 
CTR H1B  H1B  H 0 1 N N N 61.687 46.298 37.718 0.693  1.218  1.764  H1B  CTR 46 
CTR H2B  H2B  H 0 1 N N N 61.160 48.215 35.312 1.905  -1.167 0.295  H2B  CTR 47 
CTR H3B  H3B  H 0 1 N N N 61.414 48.710 38.383 1.747  1.783  -0.474 H3B  CTR 48 
CTR H4B  H4B  H 0 1 N N N 59.102 48.767 36.307 0.220  -0.608 -1.603 H4B  CTR 49 
CTR H5B  H5B  H 0 1 N N N 59.565 47.129 38.829 -0.700 1.679  0.193  H5B  CTR 50 
CTR H6B1 1H6B H 0 0 N N N 57.656 45.769 38.316 -2.367 1.061  -1.536 H6B1 CTR 51 
CTR H6B2 2H6B H 0 0 N N N 57.202 47.379 38.619 -2.233 -0.646 -1.053 H6B2 CTR 52 
CTR HO2B BHO2 H 0 0 N N N 63.198 48.884 36.002 3.214  -0.285 1.956  HO2B CTR 53 
CTR HO3B BHO3 H 0 0 N N N 60.856 50.770 37.648 3.512  0.580  -1.305 HO3B CTR 54 
CTR HO6B BHO6 H 0 0 N N N 56.204 46.568 36.667 -4.000 0.423  -0.059 HO6B CTR 55 
CTR H1C  H1C  H 0 1 N N N 60.949 41.419 36.168 -1.507 0.240  7.211  H1C  CTR 56 
CTR H2C  H2C  H 0 1 N N N 59.965 41.946 35.769 -2.473 -0.034 4.932  H2C  CTR 57 
CTR H3C  H3C  H 0 1 N N N 61.717 43.799 33.844 -0.232 -2.073 4.548  H3C  CTR 58 
CTR H4C  H4C  H 0 1 N N N 60.595 44.138 36.724 -0.639 0.646  3.220  H4C  CTR 59 
CTR H5C  H5C  H 0 1 N N N 63.419 43.966 35.544 1.358  -0.259 5.341  H5C  CTR 60 
CTR H6C1 1H6C H 0 0 N N N 64.469 44.638 37.559 2.348  1.259  3.650  H6C1 CTR 61 
CTR H6C2 2H6C H 0 0 N N N 63.211 45.717 37.543 1.016  2.411  3.906  H6C2 CTR 62 
CTR HO1C CHO1 H 0 0 N N N 63.671 40.587 36.220 0.601  -0.595 7.538  HO1C CTR 63 
CTR HO2C CHO2 H 0 0 N N N 59.906 41.523 33.457 -3.017 -1.497 6.610  HO2C CTR 64 
CTR HO3C CHO3 H 0 0 N N N 59.820 44.905 34.003 -2.213 -2.483 3.471  HO3C CTR 65 
CTR HO6C CHO6 H 0 0 N N N 63.195 44.453 39.429 2.886  2.926  5.128  HO6C CTR 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 
CTR C1A C2A  SING N N 1  
CTR C1A O5A  SING N N 2  
CTR C1A O4B  SING N N 3  
CTR C1A H1A  SING N N 4  
CTR C2A C3A  SING N N 5  
CTR C2A O2A  SING N N 6  
CTR C2A H2A  SING N N 7  
CTR C3A C4A  SING N N 8  
CTR C3A O3A  SING N N 9  
CTR C3A H3A  SING N N 10 
CTR C4A C5A  SING N N 11 
CTR C4A O4A  SING N N 12 
CTR C4A H4A  SING N N 13 
CTR C5A C6A  SING N N 14 
CTR C5A O5A  SING N N 15 
CTR C5A H5A  SING N N 16 
CTR C6A O6A  SING N N 17 
CTR C6A H6A1 SING N N 18 
CTR C6A H6A2 SING N N 19 
CTR O2A HO2A SING N N 20 
CTR O3A HO3A SING N N 21 
CTR O4A HO4A SING N N 22 
CTR O6A HO6A SING N N 23 
CTR C1B C2B  SING N N 24 
CTR C1B O5B  SING N N 25 
CTR C1B O4C  SING N N 26 
CTR C1B H1B  SING N N 27 
CTR C2B C3B  SING N N 28 
CTR C2B O2B  SING N N 29 
CTR C2B H2B  SING N N 30 
CTR C3B C4B  SING N N 31 
CTR C3B O3B  SING N N 32 
CTR C3B H3B  SING N N 33 
CTR C4B C5B  SING N N 34 
CTR C4B O4B  SING N N 35 
CTR C4B H4B  SING N N 36 
CTR C5B C6B  SING N N 37 
CTR C5B O5B  SING N N 38 
CTR C5B H5B  SING N N 39 
CTR C6B O6B  SING N N 40 
CTR C6B H6B1 SING N N 41 
CTR C6B H6B2 SING N N 42 
CTR O2B HO2B SING N N 43 
CTR O3B HO3B SING N N 44 
CTR O6B HO6B SING N N 45 
CTR C1C C2C  SING N N 46 
CTR C1C O1C  SING N N 47 
CTR C1C O5C  SING N N 48 
CTR C1C H1C  SING N N 49 
CTR C2C C3C  SING N N 50 
CTR C2C O2C  SING N N 51 
CTR C2C H2C  SING N N 52 
CTR C3C C4C  SING N N 53 
CTR C3C O3C  SING N N 54 
CTR C3C H3C  SING N N 55 
CTR C4C C5C  SING N N 56 
CTR C4C O4C  SING N N 57 
CTR C4C H4C  SING N N 58 
CTR C5C C6C  SING N N 59 
CTR C5C O5C  SING N N 60 
CTR C5C H5C  SING N N 61 
CTR C6C O6C  SING N N 62 
CTR C6C H6C1 SING N N 63 
CTR C6C H6C2 SING N N 64 
CTR O1C HO1C SING N N 65 
CTR O2C HO2C SING N N 66 
CTR O3C HO3C SING N N 67 
CTR 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 
CTR 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                                                                                                                                      
CTR 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 
CTR InChIKey         InChI                1.02b FYGDTMLNYKFZSV-RZDZXANRBD                                                                                                                                                                         
CTR 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                                                                   
CTR 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                                                                                           
CTR 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](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O                                                                     
CTR 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 
CTR "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose                                                                                                        
CTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
