data_CTT
# 
_chem_comp.id                                    CTT 
_chem_comp.name                                  beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose 
_chem_comp.type                                  "D-saccharide 1,4 and 1,4 linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C24 H42 O21" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CELLOTETRAOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-09 
_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                        666.578 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CTT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3F5J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
CTT O1B  O1B  O 0 1 N N N 2.581  -0.975 -26.809 10.220  -1.110 -0.184 O1B  CTT 1  
CTT C1B  C1B  C 0 1 N N R 1.370  -0.526 -26.175 9.019   -0.396 -0.486 C1B  CTT 2  
CTT C2B  C2B  C 0 1 N N R 0.870  -1.663 -25.298 7.863   -1.387 -0.646 C2B  CTT 3  
CTT O2B  O2B  O 0 1 N N N 0.548  -2.799 -26.105 8.131   -2.258 -1.747 O2B  CTT 4  
CTT C3B  C3B  C 0 1 N N R -0.354 -1.219 -24.514 6.569   -0.611 -0.910 C3B  CTT 5  
CTT O3B  O3B  O 0 1 N N N -0.749 -2.302 -23.654 5.472   -1.524 -0.988 O3B  CTT 6  
CTT O5B  O5B  O 0 1 N N N 1.661  0.649  -25.409 8.724   0.511  0.579  O5B  CTT 7  
CTT C5B  C5B  C 0 1 N N R 0.702  1.147  -24.468 7.550   1.297  0.366  C5B  CTT 8  
CTT C6B  C6B  C 0 1 N N N 1.495  2.025  -23.482 7.349   2.246  1.549  C6B  CTT 9  
CTT O6B  O6B  O 0 1 N N N 1.409  3.425  -23.766 8.428   3.182  1.598  O6B  CTT 10 
CTT C4B  C4B  C 0 1 N N S -0.029 0.030  -23.686 6.335   0.374  0.239  C4B  CTT 11 
CTT O4B  O4B  O 0 1 N N N -1.247 0.516  -23.107 5.169   1.155  -0.031 O4B  CTT 12 
CTT C1C  C1C  C 0 1 N N S -1.182 0.680  -21.652 3.958   0.584  0.470  C1C  CTT 13 
CTT C2C  C2C  C 0 1 N N R -2.436 1.387  -21.100 2.800   1.557  0.235  C2C  CTT 14 
CTT O2C  O2C  O 0 1 N N N -2.587 2.633  -21.778 3.035   2.765  0.961  O2C  CTT 15 
CTT C3C  C3C  C 0 1 N N R -2.324 1.624  -19.588 1.497   0.914  0.720  C3C  CTT 16 
CTT O3C  O3C  O 0 1 N N N -3.578 2.093  -19.051 0.400   1.785  0.438  O3C  CTT 17 
CTT O5C  O5C  O 0 1 N N N -0.973 -0.581 -20.992 3.693   -0.644 -0.210 O5C  CTT 18 
CTT C5C  C5C  C 0 1 N N R -0.711 -0.342 -19.594 2.512   -1.314 0.235  C5C  CTT 19 
CTT C6C  C6C  C 0 1 N N N -0.287 -1.644 -18.943 2.345   -2.623 -0.539 C6C  CTT 20 
CTT O6C  O6C  O 0 1 N N N 1.000  -1.828 -19.507 3.423   -3.506 -0.221 O6C  CTT 21 
CTT C4C  C4C  C 0 1 N N S -1.877 0.347  -18.852 1.295   -0.418 -0.009 C4C  CTT 22 
CTT O4C  O4C  O 0 1 N N N -1.444 0.712  -17.528 0.120   -1.062 0.488  O4C  CTT 23 
CTT C1D  C1D  C 0 1 N N S -2.374 0.410  -16.453 -1.074  -0.718 -0.218 C1D  CTT 24 
CTT C2D  C2D  C 0 1 N N R -1.654 0.427  -15.114 -2.241  -1.553 0.315  C2D  CTT 25 
CTT O2D  O2D  O 0 1 N N N -0.629 -0.556 -15.203 -1.986  -2.938 0.074  O2D  CTT 26 
CTT C3D  C3D  C 0 1 N N R -2.640 0.108  -13.992 -3.528  -1.136 -0.403 C3D  CTT 27 
CTT O3D  O3D  O 0 1 N N N -2.031 0.117  -12.681 -4.634  -1.858 0.140  O3D  CTT 28 
CTT O5D  O5D  O 0 1 N N N -3.399 1.398  -16.330 -1.357  0.670  -0.028 O5D  CTT 29 
CTT C5D  C5D  C 0 1 N N R -4.429 1.076  -15.374 -2.523  1.128  -0.716 C5D  CTT 30 
CTT C6D  C6D  C 0 1 N N N -5.585 2.059  -15.535 -2.710  2.625  -0.463 C6D  CTT 31 
CTT O6D  O6D  O 0 1 N N N -5.966 2.149  -16.925 -1.621  3.345  -1.044 O6D  CTT 32 
CTT C4D  C4D  C 0 1 N N S -3.822 1.061  -13.975 -3.748  0.367  -0.202 C4D  CTT 33 
CTT O4D  O4D  O 0 1 N N N -4.671 0.424  -13.029 -4.907  0.781  -0.929 O4D  CTT 34 
CTT C1E  C1E  C 0 1 N N S -5.477 1.207  -12.086 -6.122  0.701  -0.181 C1E  CTT 35 
CTT C2E  C2E  C 0 1 N N R -5.794 0.349  -10.815 -7.271  1.281  -1.009 C2E  CTT 36 
CTT O2E  O2E  O 0 1 N N N -7.195 0.106  -10.524 -7.021  2.663  -1.270 O2E  CTT 37 
CTT C3E  C3E  C 0 1 N N S -5.126 0.869  -9.558  -8.579  1.136  -0.226 C3E  CTT 38 
CTT O3E  O3E  O 0 1 N N N -5.065 -0.163 -8.562  -9.667  1.608  -1.021 O3E  CTT 39 
CTT C4E  C4E  C 0 1 N N S -3.774 1.381  -10.030 -8.796  -0.341 0.115  C4E  CTT 40 
CTT O4E  O4E  O 0 1 N N N -3.024 1.605  -8.860  -9.976  -0.479 0.909  O4E  CTT 41 
CTT O5E  O5E  O 0 1 N N N -4.923 2.548  -11.864 -6.401  -0.666 0.128  O5E  CTT 42 
CTT C5E  C5E  C 0 1 N N R -4.087 2.728  -10.692 -7.588  -0.859 0.900  C5E  CTT 43 
CTT C6E  C6E  C 0 1 N N N -2.899 3.652  -11.039 -7.770  -2.350 1.193  C6E  CTT 44 
CTT O6E  O6E  O 0 1 N N N -1.779 2.958  -11.661 -6.701  -2.806 2.023  O6E  CTT 45 
CTT HO1B HO1B H 0 0 N N N 2.433  -1.074 -27.742 10.995  -0.544 -0.068 HO1B CTT 46 
CTT H1B  H1B  H 0 1 N N N 0.590  -0.265 -26.906 9.151   0.162  -1.412 H1B  CTT 47 
CTT H2B  H2B  H 0 1 N N N 1.665  -1.941 -24.590 7.757   -1.974 0.266  H2B  CTT 48 
CTT HO2B HO2B H 0 0 N N N 0.477  -2.532 -27.014 8.940   -2.778 -1.650 HO2B CTT 49 
CTT H3B  H3B  H 0 1 N N N -1.174 -0.964 -25.201 6.657   -0.063 -1.848 H3B  CTT 50 
CTT HO3B HO3B H 0 0 N N N -0.836 -3.098 -24.166 5.558   -2.182 -1.691 HO3B CTT 51 
CTT H5B  H5B  H 0 1 N N N -0.083 1.698  -25.007 7.662   1.878  -0.550 H5B  CTT 52 
CTT H6B  H6B  H 0 1 N N N 1.093  1.855  -22.472 6.408   2.782  1.430  H6B  CTT 53 
CTT H6BA H6BA H 0 0 N N N 2.554  1.739  -23.571 7.325   1.671  2.475  H6BA CTT 54 
CTT HO6B HO6B H 0 0 N N N 1.390  3.913  -22.951 8.366   3.816  2.326  HO6B CTT 55 
CTT H4B  H4B  H 0 1 N N N 0.687  -0.270 -22.906 6.198   -0.177 1.170  H4B  CTT 56 
CTT H1C  H1C  H 0 1 N N N -0.316 1.324  -21.438 4.062   0.393  1.538  H1C  CTT 57 
CTT H2C  H2C  H 0 1 N N N -3.314 0.747  -21.271 2.721   1.780  -0.829 H2C  CTT 58 
CTT HO2C HO2C H 0 0 N N N -2.621 3.338  -21.142 3.848   3.224  0.709  HO2C CTT 59 
CTT H3C  H3C  H 0 1 N N N -1.558 2.397  -19.429 1.555   0.737  1.794  H3C  CTT 60 
CTT HO3C HO3C H 0 0 N N N -3.501 2.196  -18.110 0.465   2.650  0.863  HO3C CTT 61 
CTT H5C  H5C  H 0 1 N N N 0.113  0.383  -19.519 2.596   -1.531 1.300  H5C  CTT 62 
CTT H6C  H6C  H 0 1 N N N -0.256 -1.572 -17.846 1.400   -3.091 -0.264 H6C  CTT 63 
CTT H6CA H6CA H 0 0 N N N -0.978 -2.481 -19.122 2.349   -2.415 -1.609 H6CA CTT 64 
CTT HO6C HO6C H 0 0 N N N 0.929  -1.869 -20.453 3.382   -4.357 -0.678 HO6C CTT 65 
CTT H4C  H4C  H 0 1 N N N -2.722 -0.356 -18.809 1.186   -0.235 -1.078 H4C  CTT 66 
CTT H1D  H1D  H 0 1 N N N -2.802 -0.573 -16.698 -0.939  -0.919 -1.281 H1D  CTT 67 
CTT H2D  H2D  H 0 1 N N N -1.222 1.413  -14.888 -2.351  -1.383 1.387  H2D  CTT 68 
CTT HO2D HO2D H 0 0 N N N -0.478 -0.775 -16.115 -1.182  -3.270 0.496  HO2D CTT 69 
CTT H3D  H3D  H 0 1 N N N -2.989 -0.911 -14.214 -3.437  -1.351 -1.468 H3D  CTT 70 
CTT HO3D HO3D H 0 0 N N N -1.085 0.119  -12.771 -4.558  -2.818 0.053  HO3D CTT 71 
CTT H5D  H5D  H 0 1 N N N -4.844 0.072  -15.548 -2.407  0.951  -1.785 H5D  CTT 72 
CTT H6D  H6D  H 0 1 N N N -6.445 1.709  -14.944 -3.645  2.956  -0.914 H6D  CTT 73 
CTT H6DA H6DA H 0 0 N N N -5.268 3.051  -15.182 -2.737  2.812  0.610  H6DA CTT 74 
CTT HO6D HO6D H 0 0 N N N -6.913 2.169  -16.994 -1.673  4.303  -0.923 HO6D CTT 75 
CTT H4D  H4D  H 0 1 N N N -3.609 2.109  -13.716 -3.888  0.575  0.859  H4D  CTT 76 
CTT H1E  H1E  H 0 1 N N N -6.461 1.435  -12.521 -6.017  1.268  0.744  H1E  CTT 77 
CTT H2E  H2E  H 0 1 N N N -5.363 -0.620 -11.107 -7.348  0.740  -1.953 H2E  CTT 78 
CTT HO2E HO2E H 0 0 N N N -7.319 0.053  -9.584  -6.204  2.830  -1.760 HO2E CTT 79 
CTT H3E  H3E  H 0 1 N N N -5.675 1.681  -9.059  -8.519  1.719  0.694  H3E  CTT 80 
CTT HO3E HO3E H 0 0 N N N -5.052 -1.013 -8.986  -9.592  2.537  -1.280 HO3E CTT 81 
CTT H4E  H4E  H 0 1 N N N -3.235 0.707  -10.712 -8.907  -0.915 -0.805 H4E  CTT 82 
CTT HO4E HO4E H 0 0 N N N -2.101 1.655  -9.080  -10.781 -0.166 0.475  HO4E CTT 83 
CTT H5E  H5E  H 0 1 N N N -4.616 3.267  -9.892  -7.503  -0.312 1.839  H5E  CTT 84 
CTT H6E  H6E  H 0 1 N N N -3.257 4.420  -11.741 -8.720  -2.506 1.705  H6E  CTT 85 
CTT H6EA H6EA H 0 0 N N N -2.532 4.076  -10.093 -7.767  -2.907 0.256  H6EA CTT 86 
CTT HO6E HO6E H 0 0 N N N -1.970 2.807  -12.579 -6.751  -3.745 2.249  HO6E CTT 87 
# 
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 
CTT O1B C1B  SING N N 1  
CTT O1B HO1B SING N N 2  
CTT C1B O5B  SING N N 3  
CTT C1B C2B  SING N N 4  
CTT C1B H1B  SING N N 5  
CTT O2B C2B  SING N N 6  
CTT C2B C3B  SING N N 7  
CTT C2B H2B  SING N N 8  
CTT O2B HO2B SING N N 9  
CTT C3B C4B  SING N N 10 
CTT C3B O3B  SING N N 11 
CTT C3B H3B  SING N N 12 
CTT O3B HO3B SING N N 13 
CTT O5B C5B  SING N N 14 
CTT C5B C4B  SING N N 15 
CTT C5B C6B  SING N N 16 
CTT C5B H5B  SING N N 17 
CTT O6B C6B  SING N N 18 
CTT C6B H6B  SING N N 19 
CTT C6B H6BA SING N N 20 
CTT O6B HO6B SING N N 21 
CTT C4B O4B  SING N N 22 
CTT C4B H4B  SING N N 23 
CTT O4B C1C  SING N N 24 
CTT C1C C2C  SING N N 25 
CTT C1C O5C  SING N N 26 
CTT C1C H1C  SING N N 27 
CTT O2C C2C  SING N N 28 
CTT C2C C3C  SING N N 29 
CTT C2C H2C  SING N N 30 
CTT O2C HO2C SING N N 31 
CTT C3C O3C  SING N N 32 
CTT C3C C4C  SING N N 33 
CTT C3C H3C  SING N N 34 
CTT O3C HO3C SING N N 35 
CTT O5C C5C  SING N N 36 
CTT C5C C6C  SING N N 37 
CTT C5C C4C  SING N N 38 
CTT C5C H5C  SING N N 39 
CTT O6C C6C  SING N N 40 
CTT C6C H6C  SING N N 41 
CTT C6C H6CA SING N N 42 
CTT O6C HO6C SING N N 43 
CTT C4C O4C  SING N N 44 
CTT C4C H4C  SING N N 45 
CTT O4C C1D  SING N N 46 
CTT C1D O5D  SING N N 47 
CTT C1D C2D  SING N N 48 
CTT C1D H1D  SING N N 49 
CTT O2D C2D  SING N N 50 
CTT C2D C3D  SING N N 51 
CTT C2D H2D  SING N N 52 
CTT O2D HO2D SING N N 53 
CTT C3D C4D  SING N N 54 
CTT C3D O3D  SING N N 55 
CTT C3D H3D  SING N N 56 
CTT O3D HO3D SING N N 57 
CTT O5D C5D  SING N N 58 
CTT C6D C5D  SING N N 59 
CTT C5D C4D  SING N N 60 
CTT C5D H5D  SING N N 61 
CTT O6D C6D  SING N N 62 
CTT C6D H6D  SING N N 63 
CTT C6D H6DA SING N N 64 
CTT O6D HO6D SING N N 65 
CTT C4D O4D  SING N N 66 
CTT C4D H4D  SING N N 67 
CTT O4D C1E  SING N N 68 
CTT C1E O5E  SING N N 69 
CTT C1E C2E  SING N N 70 
CTT C1E H1E  SING N N 71 
CTT C2E O2E  SING N N 72 
CTT C2E C3E  SING N N 73 
CTT C2E H2E  SING N N 74 
CTT O2E HO2E SING N N 75 
CTT C4E C3E  SING N N 76 
CTT C3E O3E  SING N N 77 
CTT C3E H3E  SING N N 78 
CTT O3E HO3E SING N N 79 
CTT C5E C4E  SING N N 80 
CTT C4E O4E  SING N N 81 
CTT C4E H4E  SING N N 82 
CTT O4E HO4E SING N N 83 
CTT O5E C5E  SING N N 84 
CTT C6E C5E  SING N N 85 
CTT C5E H5E  SING N N 86 
CTT O6E C6E  SING N N 87 
CTT C6E H6E  SING N N 88 
CTT C6E H6EA SING N N 89 
CTT O6E HO6E SING N N 90 
# 
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 
CTT SMILES           ACDLabs              10.04 O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO 
CTT InChI            InChI                1.02b 
InChI=1/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1 
CTT InChIKey         InChI                1.02b LUEWUZLMQUOBSB-HGDSAIHNBZ 
CTT 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[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]1O 
CTT 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[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH]1O 
CTT 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[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O 
CTT SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)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 
CTT "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose 
CTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2R,3R,4R,5S,6R)-5-[(2S,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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
