data_MTT
# 
_chem_comp.id                                    MTT 
_chem_comp.name                                  MALTOTETRAOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H42 O21" 
_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                        666.578 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTT 
_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        1QPK 
_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 
MTT O14  O14  O 0 1 N N N 35.383 86.374  10.573 -2.236 -2.238 -6.654 O14  MTT 1  
MTT C14  C14  C 0 1 N N S 36.626 86.708  11.125 -1.692 -0.917 -6.626 C14  MTT 2  
MTT C13  C13  C 0 1 N N S 37.577 87.162  10.018 -2.566 -0.021 -5.741 C13  MTT 3  
MTT O13  O13  O 0 1 N N N 37.832 86.177  9.058  -3.849 0.149  -6.346 O13  MTT 4  
MTT C12  C12  C 0 1 N N R 38.860 87.677  10.648 -1.880 1.341  -5.597 C12  MTT 5  
MTT O12  O12  O 0 1 N N N 39.714 88.197  9.634  -2.600 2.144  -4.659 O12  MTT 6  
MTT C11  C11  C 0 1 N N R 38.609 88.776  11.655 -0.449 1.129  -5.098 C11  MTT 7  
MTT C15  C15  C 0 1 N N R 36.387 87.914  12.032 -0.275 -0.959 -6.048 C15  MTT 8  
MTT O15  O15  O 0 1 N N N 37.645 88.342  12.589 0.282  0.352  -6.044 O15  MTT 9  
MTT C16  C16  C 0 1 N N N 35.531 87.624  13.227 0.596  -1.880 -6.904 C16  MTT 10 
MTT O16  O16  O 0 1 N N N 36.279 86.783  14.105 1.918  -1.923 -6.363 O16  MTT 11 
MTT O24  O24  O 0 1 N N N 38.098 89.989  11.125 -0.481 0.445  -3.844 O24  MTT 12 
MTT C24  C24  C 0 1 N N S 38.879 91.158  11.193 0.820  0.573  -3.269 C24  MTT 13 
MTT C23  C23  C 0 1 N N R 38.770 91.831  9.832  0.942  1.933  -2.574 C23  MTT 14 
MTT O23  O23  O 0 1 N N N 39.400 91.124  8.772  0.891  2.976  -3.549 O23  MTT 15 
MTT C22  C22  C 0 1 N N R 39.523 93.146  9.903  2.282  1.985  -1.830 C22  MTT 16 
MTT O22  O22  O 0 1 N N N 39.393 93.775  8.635  2.352  3.184  -1.055 O22  MTT 17 
MTT C21  C21  C 0 1 N N R 39.010 93.986  11.014 2.387  0.769  -0.907 C21  MTT 18 
MTT C25  C25  C 0 1 N N R 38.355 92.055  12.320 1.037  -0.537 -2.239 C25  MTT 19 
MTT O25  O25  O 0 1 N N N 39.105 93.271  12.254 2.344  -0.428 -1.679 O25  MTT 20 
MTT C26  C26  C 0 1 N N N 38.559 91.526  13.714 0.886  -1.900 -2.918 C26  MTT 21 
MTT O26  O26  O 0 1 N N N 39.942 91.710  14.064 0.952  -2.933 -1.933 O26  MTT 22 
MTT O34  O34  O 0 1 N N N 37.735 94.576  10.833 1.295  0.778  0.015  O34  MTT 23 
MTT C34  C34  C 0 1 N N S 37.485 95.889  11.185 1.618  -0.157 1.045  C34  MTT 24 
MTT C33  C33  C 0 1 N N R 37.022 96.663  9.964  2.484  0.527  2.108  C33  MTT 25 
MTT O33  O33  O 0 1 N N N 37.927 96.614  8.888  3.752  0.871  1.545  O33  MTT 26 
MTT C32  C32  C 0 1 N N R 36.882 98.135  10.339 2.684  -0.442 3.278  C32  MTT 27 
MTT O32  O32  O 0 1 N N N 36.408 98.812  9.180  3.363  0.226  4.343  O32  MTT 28 
MTT C31  C31  C 0 1 N N R 36.028 98.301  11.537 1.315  -0.924 3.765  C31  MTT 29 
MTT C35  C35  C 0 1 N N R 36.500 96.043  12.338 0.330  -0.663 1.699  C35  MTT 30 
MTT O35  O35  O 0 1 N N N 36.424 97.435  12.603 0.645  -1.616 2.713  O35  MTT 31 
MTT C36  C36  C 0 1 N N N 36.932 95.375  13.618 -0.554 -1.322 0.639  C36  MTT 32 
MTT O36  O36  O 0 1 N N N 38.170 95.879  14.108 -1.787 -1.732 1.236  O36  MTT 33 
MTT O44  O44  O 0 1 N N N 34.690 98.132  11.232 0.531  0.199  4.168  O44  MTT 34 
MTT C44  C44  C 0 1 N N S 33.589 98.627  11.898 -0.575 -0.314 4.912  C44  MTT 35 
MTT C43  C43  C 0 1 N N R 33.350 100.053 11.362 -0.162 -0.512 6.374  C43  MTT 36 
MTT O43  O43  O 0 1 N N N 34.483 100.902 11.572 0.820  -1.546 6.460  O43  MTT 37 
MTT C42  C42  C 0 1 N N R 32.186 100.666 12.124 -1.402 -0.909 7.184  C42  MTT 38 
MTT O42  O42  O 0 1 N N N 31.879 101.933 11.625 -1.071 -0.955 8.574  O42  MTT 39 
MTT C41  C41  C 0 1 N N S 31.086 99.738  12.457 -2.502 0.129  6.952  C41  MTT 40 
MTT O41  O41  O 0 1 N Y N 29.829 100.242 12.378 -2.029 1.418  7.349  O41  MTT 41 
MTT C45  C45  C 0 1 N N R 32.351 97.768  11.601 -1.738 0.677  4.850  C45  MTT 42 
MTT O45  O45  O 0 1 N N N 31.192 98.383  12.109 -2.854 0.159  5.571  O45  MTT 43 
MTT C46  C46  C 0 1 N N N 32.374 96.340  12.089 -2.137 0.906  3.390  C46  MTT 44 
MTT O46  O46  O 0 1 N N N 32.491 96.360  13.531 -3.173 1.887  3.328  O46  MTT 45 
MTT HO14 HO14 H 0 0 N N N 34.791 86.091  11.261 -3.129 -2.164 -7.017 HO14 MTT 46 
MTT H141 1H14 H 0 0 N N N 37.060 85.834  11.665 -1.662 -0.513 -7.638 H141 MTT 47 
MTT H131 1H13 H 0 0 N N N 37.074 87.983  9.456  -2.682 -0.478 -4.758 H131 MTT 48 
MTT HO13 HO13 H 0 0 N N N 38.423 86.459  8.369  -4.358 0.728  -5.762 HO13 MTT 49 
MTT H121 1H12 H 0 0 N N N 39.330 86.814  11.175 -1.858 1.843  -6.565 H121 MTT 50 
MTT HO12 HO12 H 0 0 N N N 40.516 88.519  10.027 -2.131 2.987  -4.595 HO12 MTT 51 
MTT H111 1H11 H 0 0 N N N 39.615 88.982  12.088 0.036  2.097  -4.970 H111 MTT 52 
MTT H151 1H15 H 0 0 N N N 35.883 88.667  11.383 -0.312 -1.341 -5.027 H151 MTT 53 
MTT H161 1H16 H 0 0 N N N 35.157 88.548  13.726 0.633  -1.499 -7.925 H161 MTT 54 
MTT H162 2H16 H 0 0 N N N 34.539 87.192  12.954 0.171  -2.884 -6.906 H162 MTT 55 
MTT HO16 HO16 H 0 0 N N N 35.736 86.599  14.862 2.433  -2.512 -6.931 HO16 MTT 56 
MTT H241 1H24 H 0 0 N N N 39.948 90.940  11.421 1.574  0.495  -4.053 H241 MTT 57 
MTT H231 1H23 H 0 0 N N N 37.677 91.909  9.621  0.125  2.056  -1.864 H231 MTT 58 
MTT HO23 HO23 H 0 0 N N N 39.332 91.544  7.922  0.971  3.812  -3.069 HO23 MTT 59 
MTT H221 1H22 H 0 0 N N N 40.603 92.982  10.123 3.100  1.968  -2.550 H221 MTT 60 
MTT HO22 HO22 H 0 0 N N N 39.864 94.598  8.679  3.208  3.176  -0.605 HO22 MTT 61 
MTT H211 1H21 H 0 0 N N N 39.681 94.876  11.030 3.327  0.812  -0.356 H211 MTT 62 
MTT H251 1H25 H 0 0 N N N 37.255 92.150  12.161 0.294  -0.443 -1.446 H251 MTT 63 
MTT H261 1H26 H 0 0 N N N 37.862 91.984  14.454 -0.075 -1.946 -3.429 H261 MTT 64 
MTT H262 2H26 H 0 0 N N N 38.223 90.468  13.826 1.689  -2.036 -3.642 H262 MTT 65 
MTT HO26 HO26 H 0 0 N N N 40.070 91.376  14.944 0.853  -3.773 -2.401 HO26 MTT 66 
MTT H341 1H34 H 0 0 N N N 38.445 96.311  11.562 2.164  -0.998 0.616  H341 MTT 67 
MTT H331 1H33 H 0 0 N N N 36.063 96.192  9.644  1.984  1.429  2.462  H331 MTT 68 
MTT HO33 HO33 H 0 0 N N N 37.637 97.098  8.123  4.262  1.298  2.246  HO33 MTT 69 
MTT H321 1H32 H 0 0 N N N 37.857 98.584  10.638 3.275  -1.296 2.947  H321 MTT 70 
MTT HO32 HO32 H 0 0 N N N 36.320 99.728  9.413  3.468  -0.418 5.056  HO32 MTT 71 
MTT H311 1H31 H 0 0 N N N 36.169 99.348  11.891 1.449  -1.596 4.613  H311 MTT 72 
MTT H351 1H35 H 0 0 N N N 35.539 95.566  12.032 -0.201 0.176  2.145  H351 MTT 73 
MTT H361 1H36 H 0 0 N N N 36.135 95.445  14.395 -0.757 -0.608 -0.158 H361 MTT 74 
MTT H362 2H36 H 0 0 N N N 36.969 94.267  13.498 -0.043 -2.192 0.228  H362 MTT 75 
MTT HO36 HO36 H 0 0 N N N 38.442 95.457  14.914 -2.314 -2.141 0.536  HO36 MTT 76 
MTT H441 1H44 H 0 0 N N N 33.763 98.620  12.999 -0.887 -1.269 4.488  H441 MTT 77 
MTT H431 1H43 H 0 0 N N N 33.151 99.974  10.267 0.249  0.416  6.767  H431 MTT 78 
MTT HO43 HO43 H 0 0 N N N 34.335 101.780 11.241 1.050  -1.637 7.394  HO43 MTT 79 
MTT H421 1H42 H 0 0 N N N 32.514 100.870 13.169 -1.751 -1.889 6.860  H421 MTT 80 
MTT HO42 HO42 H 0 0 N N N 31.151 102.316 12.101 -1.876 -1.207 9.045  HO42 MTT 81 
MTT H411 1H41 H 0 0 N N N 31.304 99.668  13.548 -3.379 -0.133 7.544  H411 MTT 82 
MTT HO41 HO41 H 0 0 N N N 29.121 99.645  12.592 -2.750 2.042  7.187  HO41 MTT 83 
MTT H451 1H45 H 0 0 N N N 32.354 97.704  10.487 -1.428 1.624  5.293  H451 MTT 84 
MTT H461 1H46 H 0 0 N N N 31.496 95.750  11.736 -1.271 1.255  2.827  H461 MTT 85 
MTT H462 2H46 H 0 0 N N N 33.169 95.730  11.600 -2.496 -0.029 2.961  H462 MTT 86 
MTT HO46 HO46 H 0 0 N N N 32.505 95.461  13.838 -3.395 2.001  2.393  HO46 MTT 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 
MTT O14 C14  SING N N 1  
MTT O14 HO14 SING N N 2  
MTT C14 C13  SING N N 3  
MTT C14 C15  SING N N 4  
MTT C14 H141 SING N N 5  
MTT C13 O13  SING N N 6  
MTT C13 C12  SING N N 7  
MTT C13 H131 SING N N 8  
MTT O13 HO13 SING N N 9  
MTT C12 O12  SING N N 10 
MTT C12 C11  SING N N 11 
MTT C12 H121 SING N N 12 
MTT O12 HO12 SING N N 13 
MTT C11 O15  SING N N 14 
MTT C11 O24  SING N N 15 
MTT C11 H111 SING N N 16 
MTT C15 O15  SING N N 17 
MTT C15 C16  SING N N 18 
MTT C15 H151 SING N N 19 
MTT C16 O16  SING N N 20 
MTT C16 H161 SING N N 21 
MTT C16 H162 SING N N 22 
MTT O16 HO16 SING N N 23 
MTT O24 C24  SING N N 24 
MTT C24 C23  SING N N 25 
MTT C24 C25  SING N N 26 
MTT C24 H241 SING N N 27 
MTT C23 O23  SING N N 28 
MTT C23 C22  SING N N 29 
MTT C23 H231 SING N N 30 
MTT O23 HO23 SING N N 31 
MTT C22 O22  SING N N 32 
MTT C22 C21  SING N N 33 
MTT C22 H221 SING N N 34 
MTT O22 HO22 SING N N 35 
MTT C21 O25  SING N N 36 
MTT C21 O34  SING N N 37 
MTT C21 H211 SING N N 38 
MTT C25 O25  SING N N 39 
MTT C25 C26  SING N N 40 
MTT C25 H251 SING N N 41 
MTT C26 O26  SING N N 42 
MTT C26 H261 SING N N 43 
MTT C26 H262 SING N N 44 
MTT O26 HO26 SING N N 45 
MTT O34 C34  SING N N 46 
MTT C34 C33  SING N N 47 
MTT C34 C35  SING N N 48 
MTT C34 H341 SING N N 49 
MTT C33 O33  SING N N 50 
MTT C33 C32  SING N N 51 
MTT C33 H331 SING N N 52 
MTT O33 HO33 SING N N 53 
MTT C32 O32  SING N N 54 
MTT C32 C31  SING N N 55 
MTT C32 H321 SING N N 56 
MTT O32 HO32 SING N N 57 
MTT C31 O35  SING N N 58 
MTT C31 O44  SING N N 59 
MTT C31 H311 SING N N 60 
MTT C35 O35  SING N N 61 
MTT C35 C36  SING N N 62 
MTT C35 H351 SING N N 63 
MTT C36 O36  SING N N 64 
MTT C36 H361 SING N N 65 
MTT C36 H362 SING N N 66 
MTT O36 HO36 SING N N 67 
MTT O44 C44  SING N N 68 
MTT C44 C43  SING N N 69 
MTT C44 C45  SING N N 70 
MTT C44 H441 SING N N 71 
MTT C43 O43  SING N N 72 
MTT C43 C42  SING N N 73 
MTT C43 H431 SING N N 74 
MTT O43 HO43 SING N N 75 
MTT C42 O42  SING N N 76 
MTT C42 C41  SING N N 77 
MTT C42 H421 SING N N 78 
MTT O42 HO42 SING N N 79 
MTT C41 O41  SING N N 80 
MTT C41 O45  SING N N 81 
MTT C41 H411 SING N N 82 
MTT O41 HO41 SING N N 83 
MTT C45 O45  SING N N 84 
MTT C45 C46  SING N N 85 
MTT C45 H451 SING N N 86 
MTT C46 O46  SING N N 87 
MTT C46 H461 SING N N 88 
MTT C46 H462 SING N N 89 
MTT O46 HO46 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 
MTT 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 
MTT 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 
MTT InChIKey         InChI                1.02b LUEWUZLMQUOBSB-ZLBHSGTGBQ 
MTT 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 
MTT 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 
MTT 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 
MTT 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 
MTT "SYSTEMATIC NAME" ACDLabs              10.04 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose 
MTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
