data_CT3
# 
_chem_comp.id                                    CT3 
_chem_comp.name                                  CELLOTRIOSE 
_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                         ? 
_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                     CT3 
_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        2BVW 
_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 
CT3 C1A  C1A  C 0 1 N N R -29.641 58.629 -23.723 -0.660 -0.264 6.382  C1A  CT3 1  
CT3 C2A  C2A  C 0 1 N N R -30.972 58.083 -24.223 -1.564 -0.911 5.330  C2A  CT3 2  
CT3 C3A  C3A  C 0 1 N N R -30.954 56.564 -24.225 -0.700 -1.393 4.159  C3A  CT3 3  
CT3 C4A  C4A  C 0 1 N N S -29.722 56.055 -24.967 0.147  -0.219 3.658  C4A  CT3 4  
CT3 C5A  C5A  C 0 1 N N R -28.451 56.702 -24.434 0.921  0.377  4.835  C5A  CT3 5  
CT3 C6A  C6A  C 0 1 N N N -27.197 56.343 -25.230 1.795  1.531  4.339  C6A  CT3 6  
CT3 O1X  O1X  O 0 1 N N N -29.611 60.029 -23.828 -1.453 0.162  7.492  O1X  CT3 7  
CT3 O2A  O2A  O 0 1 N N N -32.047 58.460 -23.415 -2.252 -2.022 5.906  O2A  CT3 8  
CT3 O3A  O3A  O 0 1 N N N -32.174 56.153 -24.795 -1.540 -1.864 3.102  O3A  CT3 9  
CT3 O4A  O4A  O 0 1 N N N -29.645 54.640 -24.838 1.066  -0.682 2.666  O4A  CT3 10 
CT3 O5A  O5A  O 0 1 N N N -28.558 58.124 -24.472 0.008  0.862  5.818  O5A  CT3 11 
CT3 O6A  O6A  O 0 1 N N N -26.038 56.566 -24.458 2.524  2.082  5.438  O6A  CT3 12 
CT3 C1B  C1B  C 0 1 N N S -29.680 53.875 -26.025 0.824  0.087  1.487  C1B  CT3 13 
CT3 C2B  C2B  C 0 1 N N R -29.148 52.498 -25.602 1.952  -0.153 0.481  C2B  CT3 14 
CT3 C3B  C3B  C 0 1 N N R -29.308 51.474 -26.733 1.700  0.700  -0.765 C3B  CT3 15 
CT3 C4B  C4B  C 0 1 N N S -30.713 51.499 -27.292 0.288  0.405  -1.285 C4B  CT3 16 
CT3 C5B  C5B  C 0 1 N N R -31.168 52.919 -27.624 -0.714 0.603  -0.146 C5B  CT3 17 
CT3 C6B  C6B  C 0 1 N N N -32.631 52.981 -28.071 -2.130 0.341  -0.663 C6B  CT3 18 
CT3 O2B  O2B  O 0 1 N N N -27.777 52.548 -25.304 3.203  0.212  1.067  O2B  CT3 19 
CT3 O3B  O3B  O 0 1 N N N -28.950 50.215 -26.191 2.659  0.376  -1.774 O3B  CT3 20 
CT3 O4B  O4B  O 0 1 N N N -30.737 50.772 -28.515 -0.022 1.298  -2.357 O4B  CT3 21 
CT3 O5B  O5B  O 0 1 N N N -30.999 53.758 -26.493 -0.423 -0.301 0.916  O5B  CT3 22 
CT3 O6B  O6B  O 0 1 N N N -32.870 54.260 -28.627 -3.068 0.534  0.397  O6B  CT3 23 
CT3 C1C  C1C  C 0 1 N N S -31.299 49.488 -28.413 -0.362 0.487  -3.483 C1C  CT3 24 
CT3 C2C  C2C  C 0 1 N N R -31.674 49.028 -29.820 -0.969 1.368  -4.577 C2C  CT3 25 
CT3 C3C  C3C  C 0 1 N N S -32.071 47.564 -29.809 -1.361 0.487  -5.768 C3C  CT3 26 
CT3 C4C  C4C  C 0 1 N N S -30.961 46.765 -29.103 -0.137 -0.331 -6.195 C4C  CT3 27 
CT3 C5C  C5C  C 0 1 N N R -30.682 47.325 -27.700 0.406  -1.084 -4.979 C5C  CT3 28 
CT3 C6C  C6C  C 0 1 N N N -29.554 46.542 -27.006 1.607  -1.932 -5.401 C6C  CT3 29 
CT3 O2C  O2C  O 0 1 N N N -32.741 49.834 -30.275 -2.129 2.030  -4.068 O2C  CT3 30 
CT3 O3C  O3C  O 0 1 N N N -32.284 47.056 -31.113 -1.792 1.311  -6.853 O3C  CT3 31 
CT3 O4C  O4C  O 0 1 N N N -31.362 45.411 -28.992 -0.516 -1.266 -7.206 O4C  CT3 32 
CT3 O5C  O5C  O 0 1 N N N -30.252 48.674 -27.898 0.812  -0.154 -3.977 O5C  CT3 33 
CT3 O6C  O6C  O 0 1 N N N -29.121 47.123 -25.796 2.114  -2.639 -4.268 O6C  CT3 34 
CT3 H1A  H1A  H 0 1 N N N -29.544 58.309 -22.659 0.077  -0.991 6.722  H1A  CT3 35 
CT3 H2A  H2A  H 0 1 N N N -31.103 58.503 -25.247 -2.288 -0.179 4.972  H2A  CT3 36 
CT3 H3A  H3A  H 0 1 N N N -30.872 56.132 -23.200 -0.047 -2.199 4.493  H3A  CT3 37 
CT3 H4A  H4A  H 0 1 N N N -29.816 56.328 -26.043 -0.502 0.541  3.226  H4A  CT3 38 
CT3 H5A  H5A  H 0 1 N N N -28.347 56.311 -23.394 1.554  -0.392 5.277  H5A  CT3 39 
CT3 H6A1 1H6A H 0 0 N N N -27.239 55.299 -25.620 2.493  1.161  3.588  H6A1 CT3 40 
CT3 H6A2 2H6A H 0 0 N N N -27.156 56.884 -26.203 1.163  2.302  3.899  H6A2 CT3 41 
CT3 H1X  H1X  H 0 1 N N N -28.780 60.369 -23.516 -0.847 0.563  8.130  H1X  CT3 42 
CT3 HOA2 2HOA H 0 0 N N N -32.877 58.119 -23.726 -2.782 -1.674 6.637  HOA2 CT3 43 
CT3 HOA3 3HOA H 0 0 N N N -32.162 55.203 -24.796 -2.054 -2.600 3.460  HOA3 CT3 44 
CT3 HOA6 6HOA H 0 0 N N N -25.258 56.342 -24.952 3.061  2.804  5.082  HOA6 CT3 45 
CT3 H1B  H1B  H 0 1 N N N -29.083 54.335 -26.846 0.790  1.146  1.746  H1B  CT3 46 
CT3 H2B  H2B  H 0 1 N N N -29.738 52.200 -24.703 1.974  -1.207 0.203  H2B  CT3 47 
CT3 H3B  H3B  H 0 1 N N N -28.647 51.710 -27.599 1.782  1.756  -0.508 H3B  CT3 48 
CT3 H4B  H4B  H 0 1 N N N -31.384 51.059 -26.518 0.238  -0.623 -1.641 H4B  CT3 49 
CT3 H5B  H5B  H 0 1 N N N -30.535 53.268 -28.473 -0.646 1.627  0.220  H5B  CT3 50 
CT3 H6B1 1H6B H 0 0 N N N -32.903 52.152 -28.765 -2.354 1.032  -1.476 H6B1 CT3 51 
CT3 H6B2 2H6B H 0 0 N N N -33.342 52.729 -27.250 -2.200 -0.683 -1.028 H6B2 CT3 52 
CT3 HOB2 2HOB H 0 0 N N N -27.447 51.696 -25.042 3.322  -0.348 1.846  HOB2 CT3 53 
CT3 HOB3 3HOB H 0 0 N N N -29.049 49.580 -26.891 3.531  0.577  -1.406 HOB3 CT3 54 
CT3 HOB6 6HOB H 0 0 N N N -33.777 54.298 -28.904 -3.945 0.359  0.030  HOB6 CT3 55 
CT3 H1C  H1C  H 0 1 N N N -32.207 49.446 -27.768 -1.087 -0.267 -3.181 H1C  CT3 56 
CT3 H2C  H2C  H 0 1 N N N -30.801 49.133 -30.506 -0.237 2.110  -4.897 H2C  CT3 57 
CT3 H3C  H3C  H 0 1 N N N -33.038 47.462 -29.263 -2.168 -0.185 -5.476 H3C  CT3 58 
CT3 H4C  H4C  H 0 1 N N N -30.027 46.846 -29.707 0.630  0.337  -6.585 H4C  CT3 59 
CT3 H5C  H5C  H 0 1 N N N -31.591 47.250 -27.059 -0.371 -1.733 -4.577 H5C  CT3 60 
CT3 H6C1 1H6C H 0 0 N N N -29.852 45.479 -26.847 2.386  -1.284 -5.804 H6C1 CT3 61 
CT3 H6C2 2H6C H 0 0 N N N -28.694 46.392 -27.700 1.298  -2.646 -6.165 H6C2 CT3 62 
CT3 HOC2 2HOC H 0 0 N N N -32.974 49.547 -31.150 -1.838 2.567  -3.319 HOC2 CT3 63 
CT3 HOC3 3HOC H 0 0 N N N -32.532 46.139 -31.106 -2.554 1.815  -6.536 HOC3 CT3 64 
CT3 HOC4 4HOC H 0 0 N N N -30.676 44.917 -28.556 -0.859 -0.751 -7.949 HOC4 CT3 65 
CT3 HOC6 6HOC H 0 0 N N N -28.424 46.639 -25.367 2.868  -3.160 -4.577 HOC6 CT3 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 
CT3 C1A C2A  SING N N 1  
CT3 C1A O1X  SING N N 2  
CT3 C1A O5A  SING N N 3  
CT3 C1A H1A  SING N N 4  
CT3 C2A C3A  SING N N 5  
CT3 C2A O2A  SING N N 6  
CT3 C2A H2A  SING N N 7  
CT3 C3A C4A  SING N N 8  
CT3 C3A O3A  SING N N 9  
CT3 C3A H3A  SING N N 10 
CT3 C4A C5A  SING N N 11 
CT3 C4A O4A  SING N N 12 
CT3 C4A H4A  SING N N 13 
CT3 C5A C6A  SING N N 14 
CT3 C5A O5A  SING N N 15 
CT3 C5A H5A  SING N N 16 
CT3 C6A O6A  SING N N 17 
CT3 C6A H6A1 SING N N 18 
CT3 C6A H6A2 SING N N 19 
CT3 O1X H1X  SING N N 20 
CT3 O2A HOA2 SING N N 21 
CT3 O3A HOA3 SING N N 22 
CT3 O4A C1B  SING N N 23 
CT3 O6A HOA6 SING N N 24 
CT3 C1B C2B  SING N N 25 
CT3 C1B O5B  SING N N 26 
CT3 C1B H1B  SING N N 27 
CT3 C2B C3B  SING N N 28 
CT3 C2B O2B  SING N N 29 
CT3 C2B H2B  SING N N 30 
CT3 C3B C4B  SING N N 31 
CT3 C3B O3B  SING N N 32 
CT3 C3B H3B  SING N N 33 
CT3 C4B C5B  SING N N 34 
CT3 C4B O4B  SING N N 35 
CT3 C4B H4B  SING N N 36 
CT3 C5B C6B  SING N N 37 
CT3 C5B O5B  SING N N 38 
CT3 C5B H5B  SING N N 39 
CT3 C6B O6B  SING N N 40 
CT3 C6B H6B1 SING N N 41 
CT3 C6B H6B2 SING N N 42 
CT3 O2B HOB2 SING N N 43 
CT3 O3B HOB3 SING N N 44 
CT3 O4B C1C  SING N N 45 
CT3 O6B HOB6 SING N N 46 
CT3 C1C C2C  SING N N 47 
CT3 C1C O5C  SING N N 48 
CT3 C1C H1C  SING N N 49 
CT3 C2C C3C  SING N N 50 
CT3 C2C O2C  SING N N 51 
CT3 C2C H2C  SING N N 52 
CT3 C3C C4C  SING N N 53 
CT3 C3C O3C  SING N N 54 
CT3 C3C H3C  SING N N 55 
CT3 C4C C5C  SING N N 56 
CT3 C4C O4C  SING N N 57 
CT3 C4C H4C  SING N N 58 
CT3 C5C C6C  SING N N 59 
CT3 C5C O5C  SING N N 60 
CT3 C5C H5C  SING N N 61 
CT3 C6C O6C  SING N N 62 
CT3 C6C H6C1 SING N N 63 
CT3 C6C H6C2 SING N N 64 
CT3 O2C HOC2 SING N N 65 
CT3 O3C HOC3 SING N N 66 
CT3 O4C HOC4 SING N N 67 
CT3 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 
CT3 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                                                                                                                                      
CT3 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 
CT3 InChIKey         InChI                1.02b FYGDTMLNYKFZSV-CSHPIKHBBC                                                                                                                                                                         
CT3 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                                                                    
CT3 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                                                                                           
CT3 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                                                                 
CT3 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 
CT3 "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose                                                                                                            
CT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,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 
# 
