data_NT1
# 
_chem_comp.id                                    NT1 
_chem_comp.name                                  "HEPARIN HEPTASACCHARIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C55 H98 O54 S6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-20 
_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                        1815.724 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NT1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SR5 
_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 
NT1 C10  C10  C 0 1 N N N 31.759 7.524  38.679 8.094  13.103 9.024  C10  NT1 1   
NT1 C11  C11  C 0 1 N N S 32.395 6.958  40.044 7.288  11.873 9.435  C11  NT1 2   
NT1 O12  O12  O 0 1 N N N 31.335 6.777  41.075 8.157  10.925 10.059 O12  NT1 3   
NT1 C13  C13  C 0 1 N N N 33.485 7.914  40.587 6.666  11.190 8.219  C13  NT1 4   
NT1 O14  O14  O 0 1 N N N 34.113 7.253  41.686 5.245  11.326 8.308  O14  NT1 5   
NT1 C15  C15  C 0 1 N N N ?      ?      ?      4.710  11.997 7.175  C15  NT1 6   
NT1 C16  C16  C 0 1 N N S 30.671 6.547  38.203 8.808  13.718 10.230 C16  NT1 7   
NT1 O17  O17  O 0 1 N N N 30.108 7.021  37.007 9.736  14.724 9.809  O17  NT1 8   
NT1 C18  C18  C 0 1 N N N 29.818 5.913  35.868 9.712  15.894 10.614 C18  NT1 9   
NT1 C19  C19  C 0 1 N N R 29.578 6.376  39.350 9.602  12.639 10.983 C19  NT1 10  
NT1 O1A  O1A  O 0 1 N N N 28.565 5.520  38.969 10.018 13.183 12.244 O1A  NT1 11  
NT1 C1B  C1B  C 0 1 N N N 27.194 6.096  38.534 10.906 12.330 12.951 C1B  NT1 12  
NT1 C1C  C1C  C 0 1 N N N 30.237 5.858  40.658 8.730  11.412 11.271 C1C  NT1 13  
NT1 O1D  O1D  O 0 1 N N N 29.621 4.514  41.063 9.581  10.422 11.865 O1D  NT1 14  
NT1 C20  C20  C 0 1 N N S 29.733 4.227  42.541 9.049  9.093  11.813 C20  NT1 15  
NT1 C21  C21  C 0 1 N N R 31.093 3.563  43.266 8.998  8.543  13.244 C21  NT1 16  
NT1 O22  O22  O 0 1 N N N 30.433 3.287  44.576 8.599  7.171  13.216 O22  NT1 17  
NT1 C23  C23  C 0 1 N N N 32.082 4.772  43.219 7.975  9.295  14.104 C23  NT1 18  
NT1 C26  C26  C 0 1 N N R 28.472 3.274  42.470 9.979  8.233  10.944 C26  NT1 19  
NT1 O27  O27  O 0 1 N N N 27.331 3.937  41.851 9.777  8.617  9.576  O27  NT1 20  
NT1 C28  C28  C 0 1 N N N 26.603 3.208  40.532 10.312 9.897  9.268  C28  NT1 21  
NT1 C29  C29  C 0 1 N N R 28.156 2.717  44.074 9.633  6.743  11.076 C29  NT1 22  
NT1 O2A  O2A  O 0 1 N N N 27.026 1.834  43.923 10.677 5.994  10.443 O2A  NT1 23  
NT1 C2B  C2B  C 0 1 N N N 25.829 1.898  45.031 10.642 6.079  9.025  C2B  NT1 24  
NT1 C2C  C2C  C 0 1 N N S 29.520 2.008  44.564 9.549  6.337  12.553 C2C  NT1 25  
NT1 O24  O24  O 0 1 N N N ?      ?      ?      8.606  9.948  15.209 O24  NT1 26  
NT1 C25  C25  C 0 1 N N N ?      ?      ?      8.039  11.216 15.508 C25  NT1 27  
NT1 O30  O30  O 0 1 N N N 29.082 2.083  45.907 9.154  4.960  12.606 O30  NT1 28  
NT1 C32  C32  C 0 1 N N S 30.029 1.235  46.872 9.122  4.416  13.929 C32  NT1 29  
NT1 C33  C33  C 0 1 N N R 29.111 0.652  48.020 10.114 3.241  14.025 C33  NT1 30  
NT1 O34  O34  O 0 1 N N N 29.956 -0.188 48.922 9.966  2.556  15.274 O34  NT1 31  
NT1 C35  C35  C 0 1 N N N 28.027 -0.115 47.301 11.578 3.683  13.943 C35  NT1 32  
NT1 O36  O36  O 0 1 N N N 28.214 -1.433 47.735 12.303 2.842  13.054 O36  NT1 33  
NT1 S37  S37  S 0 1 N N N 27.335 -2.598 47.242 13.581 1.988  13.616 S37  NT1 34  
NT1 O38  O38  O 0 1 N N N 28.325 -3.400 46.606 14.757 2.309  12.533 O38  NT1 35  
NT1 O39  O39  O 0 1 N N N 26.361 -2.085 46.325 13.254 0.579  13.504 O39  NT1 36  
NT1 O3A  O3A  O 0 1 N N N 26.840 -3.186 48.393 13.989 2.540  14.895 O3A  NT1 37  
NT1 C3B  C3B  C 0 1 N N R 31.243 2.050  47.618 7.685  3.933  14.199 C3B  NT1 38  
NT1 O3C  O3C  O 0 1 N N N 32.103 2.613  46.581 6.839  5.080  14.373 O3C  NT1 39  
NT1 C3D  C3D  C 0 1 N N N 33.271 3.410  46.922 7.125  5.804  15.562 C3D  NT1 40  
NT1 C3E  C3E  C 0 1 N N R 32.047 0.980  48.624 7.630  3.123  15.502 C3E  NT1 41  
NT1 O3F  O3F  O 0 1 N N N 33.177 1.518  49.361 6.302  2.608  15.640 O3F  NT1 42  
NT1 C3G  C3G  C 0 1 N N N 32.952 2.884  50.262 5.498  3.354  16.543 C3G  NT1 43  
NT1 C3H  C3H  C 0 1 N N R 31.037 0.387  49.685 8.664  1.992  15.463 C3H  NT1 44  
NT1 O3I  O3I  O 0 1 N N N 30.539 1.497  50.541 8.300  1.066  14.435 O3I  NT1 45  
NT1 C40  C40  C 0 1 N N S 29.823 1.272  51.842 8.456  -0.315 14.806 C40  NT1 46  
NT1 C41  C41  C 0 1 N N S 28.517 2.285  51.978 9.005  -1.040 13.554 C41  NT1 47  
NT1 O42  O42  O 0 1 N N N 27.843 2.069  53.235 7.969  -1.755 12.865 O42  NT1 48  
NT1 C43  C43  C 0 1 N N N 27.423 2.112  50.817 10.133 -2.033 13.868 C43  NT1 49  
NT1 O44  O44  O 0 1 N N N 26.822 0.983  50.639 11.353 -1.584 13.285 O44  NT1 50  
NT1 O45  O45  O 0 1 N N N 27.113 3.101  50.040 9.811  -3.335 13.406 O45  NT1 51  
NT1 C46  C46  C 0 1 N N R 30.812 1.547  53.153 7.072  -0.837 15.243 C46  NT1 52  
NT1 O47  O47  O 0 1 N N N 32.057 0.701  53.176 7.178  -2.175 15.744 O47  NT1 53  
NT1 C48  C48  C 0 1 N N N 32.043 -0.741 53.538 6.301  -2.437 16.831 C48  NT1 54  
NT1 C49  C49  C 0 1 N N R 29.920 1.292  54.460 6.072  -0.873 14.059 C49  NT1 55  
NT1 O4A  O4A  O 0 1 N N N 30.651 1.501  55.646 5.277  0.320  14.033 O4A  NT1 56  
NT1 C4B  C4B  C 0 1 N N N 30.399 0.425  56.591 3.928  0.088  13.651 C4B  NT1 57  
NT1 C4C  C4C  C 0 1 N N R 28.654 2.211  54.393 6.796  -0.959 12.702 C4C  NT1 58  
NT1 O4D  O4D  O 0 1 N N N 27.900 1.970  55.529 5.938  -1.572 11.732 O4D  NT1 59  
NT1 C50  C50  C 0 1 N N R 27.185 3.027  56.172 6.244  -1.257 10.369 C50  NT1 60  
NT1 C51  C51  C 0 1 N N R 27.951 3.576  57.480 5.475  0.023  10.001 C51  NT1 61  
NT1 O52  O52  O 0 1 N N N 27.155 4.646  58.143 5.663  0.350  8.619  O52  NT1 62  
NT1 C53  C53  C 0 1 N N N 29.349 4.141  57.131 5.956  1.226  10.814 C53  NT1 63  
NT1 O54  O54  O 0 1 N N N 29.154 5.115  56.111 4.897  1.641  11.678 O54  NT1 64  
NT1 S55  S55  S 0 1 N N N 30.377 5.906  55.510 4.292  3.150  11.518 S55  NT1 65  
NT1 O56  O56  O 0 1 N N N 30.304 5.576  54.124 4.581  3.808  12.982 O56  NT1 66  
NT1 O57  O57  O 0 1 N N N 31.633 5.439  56.196 5.097  3.867  10.547 O57  NT1 67  
NT1 O58  O58  O 0 1 N N N 29.989 7.244  55.749 2.854  3.051  11.357 O58  NT1 68  
NT1 C59  C59  C 0 1 N N S 25.807 2.529  56.596 5.809  -2.410 9.442  C59  NT1 69  
NT1 O5A  O5A  O 0 1 N N N 25.127 2.051  55.459 6.680  -3.530 9.637  O5A  NT1 70  
NT1 S5B  S5B  S 0 1 N N N 24.618 0.516  55.500 6.771  -4.284 11.087 S5B  NT1 71  
NT1 O5C  O5C  O 0 1 N N N 23.705 0.327  56.579 6.606  -5.862 10.712 O5C  NT1 72  
NT1 O5D  O5D  O 0 1 N N N 24.041 0.440  54.300 8.119  -4.094 11.591 O5D  NT1 73  
NT1 O5E  O5E  O 0 1 N N N 25.823 -0.296 55.677 5.630  -3.899 11.896 O5E  NT1 74  
NT1 C5F  C5F  C 0 1 N N R 25.020 3.718  57.326 5.938  -1.971 7.980  C5F  NT1 75  
NT1 O5G  O5G  O 0 1 N N N 23.768 3.298  57.724 5.400  -2.988 7.137  O5G  NT1 76  
NT1 S5H  S5H  S 0 1 N N N 22.652 4.308  58.079 6.186  -4.406 6.938  S5H  NT1 77  
NT1 O5I  O5I  O 0 1 N N N 22.336 3.858  59.398 6.709  -4.353 5.394  O5I  NT1 78  
NT1 O5J  O5J  O 0 1 N N N 21.670 4.042  57.143 5.202  -5.468 7.032  O5J  NT1 79  
NT1 O5K  O5K  O 0 1 N N N 23.173 5.685  57.927 7.350  -4.405 7.805  O5K  NT1 80  
NT1 C5L  C5L  C 0 1 N N R 25.803 4.193  58.551 5.189  -0.660 7.725  C5L  NT1 81  
NT1 O5M  O5M  O 0 1 N N N 25.768 3.016  59.438 3.775  -0.866 7.851  O5M  NT1 82  
NT1 C60  C60  C 0 1 N N S 26.412 3.005  60.726 2.983  0.246  7.432  C60  NT1 83  
NT1 C61  C61  C 0 1 N N R 26.954 1.517  61.053 2.867  1.310  8.536  C61  NT1 84  
NT1 O62  O62  O 0 1 N N N 25.948 0.761  61.760 2.096  2.407  8.040  O62  NT1 85  
NT1 C63  C63  C 0 1 N N N 27.311 0.636  59.833 2.334  0.827  9.900  C63  NT1 86  
NT1 O64  O64  O 0 1 N N N 28.510 0.287  59.670 3.349  1.067  10.873 O64  NT1 87  
NT1 O65  O65  O 0 1 N N N 26.406 0.258  59.008 2.043  -0.561 9.845  O65  NT1 88  
NT1 C66  C66  C 0 1 N N R 25.375 3.546  61.829 1.592  -0.248 6.998  C66  NT1 89  
NT1 O67  O67  O 0 1 N N N 25.534 4.933  62.011 1.766  -1.096 5.850  O67  NT1 90  
NT1 C68  C68  C 0 1 N N N 24.310 5.659  61.801 0.633  -1.911 5.577  C68  NT1 91  
NT1 C69  C69  C 0 1 N N R 25.568 2.848  63.197 0.724  0.953  6.574  C69  NT1 92  
NT1 O6A  O6A  O 0 1 N N N 24.647 3.359  64.131 -0.659 0.581  6.466  O6A  NT1 93  
NT1 C6B  C6B  C 0 1 N N N 25.335 4.280  65.292 -1.359 1.200  5.397  C6B  NT1 94  
NT1 C6C  C6C  C 0 1 N N R 25.387 1.324  62.982 0.774  2.084  7.621  C6C  NT1 95  
NT1 O6D  O6D  O 0 1 N N N 25.929 0.614  64.108 0.057  3.240  7.146  O6D  NT1 96  
NT1 C70  C70  C 0 1 N N S 25.323 -0.642 64.303 0.682  4.516  7.387  C70  NT1 97  
NT1 C71  C71  C 0 1 N N R 24.344 -0.646 65.541 0.737  4.773  8.911  C71  NT1 98  
NT1 O72  O72  O 0 1 N N N 23.767 -1.951 65.708 -0.347 5.609  9.322  O72  NT1 99  
NT1 C73  C73  C 0 1 N N N 23.253 0.326  65.376 2.082  5.347  9.376  C73  NT1 100 
NT1 O74  O74  O 0 1 N N N 22.575 -0.075 64.259 2.576  4.563  10.456 O74  NT1 101 
NT1 S75  S75  S 0 1 N N N 21.297 0.761  63.733 3.196  5.293  11.779 S75  NT1 102 
NT1 O76  O76  O 0 1 N N N 21.623 1.203  62.386 4.611  4.519  12.025 O76  NT1 103 
NT1 O77  O77  O 0 1 N N N 21.098 1.891  64.629 2.326  5.006  12.905 O77  NT1 104 
NT1 O78  O78  O 0 1 N N N 20.174 -0.166 63.750 3.502  6.664  11.417 O78  NT1 105 
NT1 C79  C79  C 0 1 N N S 26.402 -1.679 64.510 -0.197 5.546  6.651  C79  NT1 106 
NT1 O7A  O7A  O 0 1 N N N 27.350 -1.712 63.367 0.238  5.566  5.283  O7A  NT1 107 
NT1 C7B  C7B  C 0 1 N N N 28.818 -1.811 63.601 -0.256 4.473  4.520  C7B  NT1 108 
NT1 C7C  C7C  C 0 1 N N S 25.740 -3.042 64.698 -0.015 6.933  7.265  C7C  NT1 109 
NT1 O7D  O7D  O 0 1 N N N 26.755 -4.114 64.885 -0.896 7.857  6.623  O7D  NT1 110 
NT1 S7E  S7E  S 0 1 N N N 26.908 -5.299 63.875 -0.527 8.477  5.156  S7E  NT1 111 
NT1 O7F  O7F  O 0 1 N N N 28.339 -5.133 63.299 -0.144 10.029 5.487  O7F  NT1 112 
NT1 O7G  O7G  O 0 1 N N N 25.949 -5.170 62.802 -1.720 8.476  4.331  O7G  NT1 113 
NT1 O7H  O7H  O 0 1 N N N 26.811 -6.561 64.570 0.680  7.819  4.693  O7H  NT1 114 
NT1 C7I  C7I  C 0 1 N N N 24.760 -3.000 65.894 -0.344 6.918  8.758  C7I  NT1 115 
NT1 H101 1H10 H 0 0 N N N 31.317 8.515  38.858 8.847  12.829 8.273  H101 NT1 116 
NT1 H102 2H10 H 0 0 N N N 32.541 7.618  37.911 7.438  13.840 8.548  H102 NT1 117 
NT1 H11  H11  H 0 1 N N N 32.857 5.985  39.821 6.497  12.141 10.147 H11  NT1 118 
NT1 H131 1H13 H 0 0 N N N 34.224 8.135  39.802 7.013  11.663 7.293  H131 NT1 119 
NT1 H132 2H13 H 0 0 N N N 33.043 8.869  40.907 6.920  10.124 8.206  H132 NT1 120 
NT1 H151 1H15 H 0 0 N N N ?      ?      ?      3.627  12.076 7.302  H151 NT1 121 
NT1 H152 2H15 H 0 0 N N N ?      ?      ?      5.128  13.005 7.094  H152 NT1 122 
NT1 H153 3H15 H 0 0 N N N ?      ?      ?      4.914  11.429 6.262  H153 NT1 123 
NT1 H16  H16  H 0 1 N N N 31.105 5.557  38.000 8.080  14.169 10.918 H16  NT1 124 
NT1 H181 1H18 H 0 0 N N N 29.752 6.404  34.886 9.907  15.646 11.662 H181 NT1 125 
NT1 H182 2H18 H 0 0 N N N 30.636 5.177  35.856 8.757  16.417 10.519 H182 NT1 126 
NT1 H183 3H18 H 0 0 N N N 28.868 5.403  36.087 10.503 16.564 10.265 H183 NT1 127 
NT1 H19  H19  H 0 1 N N N 29.138 7.368  39.530 10.477 12.339 10.388 H19  NT1 128 
NT1 H1B1 1H1B H 0 0 N N N 26.556 6.233  39.419 11.814 12.150 12.369 H1B1 NT1 129 
NT1 H1B2 2H1B H 0 0 N N N 27.345 7.066  38.038 11.182 12.822 13.888 H1B2 NT1 130 
NT1 H1B3 3H1B H 0 0 N N N 26.708 5.398  37.836 10.414 11.382 13.189 H1B3 NT1 131 
NT1 H1C  H1C  H 0 1 N N N 30.546 5.607  41.684 7.939  11.670 11.989 H1C  NT1 132 
NT1 H20  H20  H 0 1 N N N 29.800 5.113  43.190 8.042  9.085  11.372 H20  NT1 133 
NT1 H21  H21  H 0 1 N N N 31.645 2.686  42.896 9.986  8.615  13.716 H21  NT1 134 
NT1 H231 1H23 H 0 0 N N N 32.154 5.617  43.920 7.398  10.021 13.523 H231 NT1 135 
NT1 H232 2H23 H 0 0 N N N 33.171 4.860  43.343 7.269  8.579  14.538 H232 NT1 136 
NT1 H26  H26  H 0 1 N N N 28.671 2.407  41.822 11.025 8.413  11.231 H26  NT1 137 
NT1 H281 1H28 H 0 0 N N N 26.443 3.956  39.741 11.390 9.922  9.449  H281 NT1 138 
NT1 H282 2H28 H 0 0 N N N 27.252 2.406  40.152 10.130 10.098 8.209  H282 NT1 139 
NT1 H283 3H28 H 0 0 N N N 25.635 2.784  40.836 9.811  10.669 9.859  H283 NT1 140 
NT1 H29  H29  H 0 1 N N N 27.902 3.474  44.831 8.673  6.552  10.577 H29  NT1 141 
NT1 H2B1 1H2B H 0 0 N N N 26.264 1.912  46.041 9.695  5.698  8.633  H2B1 NT1 142 
NT1 H2B2 2H2B H 0 0 N N N 25.234 2.810  44.875 11.455 5.468  8.624  H2B2 NT1 143 
NT1 H2B3 3H2B H 0 0 N N N 25.182 1.015  44.923 10.796 7.114  8.703  H2B3 NT1 144 
NT1 H2C  H2C  H 0 1 N N N 29.922 1.092  44.106 10.530 6.428  13.034 H2C  NT1 145 
NT1 H251 1H25 H 0 0 N N N ?      ?      ?      8.545  11.616 16.391 H251 NT1 146 
NT1 H252 2H25 H 0 0 N N N ?      ?      ?      8.186  11.918 14.683 H252 NT1 147 
NT1 H253 3H25 H 0 0 N N N ?      ?      ?      6.973  11.118 15.735 H253 NT1 148 
NT1 H32  H32  H 0 1 N N N 30.518 0.493  46.224 9.380  5.178  14.677 H32  NT1 149 
NT1 H33  H33  H 0 1 N N N 28.648 1.411  48.668 9.934  2.545  13.195 H33  NT1 150 
NT1 H351 1H35 H 0 0 N N N 27.026 0.258  47.565 12.033 3.622  14.939 H351 NT1 151 
NT1 H352 2H35 H 0 0 N N N 28.089 -0.015 46.207 11.651 4.726  13.615 H352 NT1 152 
NT1 H38  H38  H 0 1 N N N 28.061 -3.579 45.711 14.516 2.156  11.590 H38  NT1 153 
NT1 H3B  H3B  H 0 1 N N N 30.878 2.880  48.242 7.318  3.326  13.359 H3B  NT1 154 
NT1 H3D1 1H3D H 0 0 N N N 33.856 3.611  46.013 7.011  5.165  16.443 H3D1 NT1 155 
NT1 H3D2 2H3D H 0 0 N N N 32.948 4.362  47.368 8.139  6.213  15.522 H3D2 NT1 156 
NT1 H3D3 3H3D H 0 0 N N N 33.892 2.859  47.643 6.417  6.633  15.638 H3D3 NT1 157 
NT1 H3E  H3E  H 0 1 N N N 32.454 0.225  47.936 7.844  3.806  16.336 H3E  NT1 158 
NT1 H3G1 1H3G H 0 0 N N N 32.902 2.617  51.328 5.884  3.284  17.563 H3G1 NT1 159 
NT1 H3G2 2H3G H 0 0 N N N 33.792 3.575  50.096 5.437  4.401  16.232 H3G2 NT1 160 
NT1 H3G3 3H3G H 0 0 N N N 32.012 3.370  49.962 4.490  2.931  16.530 H3G3 NT1 161 
NT1 H3H  H3H  H 0 1 N N N 31.501 -0.367 50.337 8.669  1.467  16.424 H3H  NT1 162 
NT1 H40  H40  H 0 1 N N N 29.501 0.220  51.838 9.191  -0.392 15.614 H40  NT1 163 
NT1 H41  H41  H 0 1 N N N 28.939 3.298  51.901 9.406  -0.308 12.841 H41  NT1 164 
NT1 H43  H43  H 0 1 N N N 28.354 2.233  51.390 10.287 -2.080 14.952 H43  NT1 165 
NT1 H44  H44  H 0 1 N N N 26.674 0.845  49.711 11.141 -1.167 12.432 H44  NT1 166 
NT1 H45  H45  H 0 1 N N N 27.037 3.896  50.554 10.288 -3.967 13.969 H45  NT1 167 
NT1 H46  H46  H 0 1 N N N 31.189 2.579  53.102 6.673  -0.187 16.030 H46  NT1 168 
NT1 H481 1H48 H 0 0 N N N 32.040 -1.350 52.622 6.518  -1.784 17.681 H481 NT1 169 
NT1 H482 2H48 H 0 0 N N N 32.938 -0.978 54.132 5.259  -2.315 16.519 H482 NT1 170 
NT1 H483 3H48 H 0 0 N N N 31.141 -0.962 54.128 6.448  -3.473 17.146 H483 NT1 171 
NT1 H49  H49  H 0 1 N N N 29.605 0.238  54.479 5.407  -1.741 14.156 H49  NT1 172 
NT1 H4B1 1H4B H 0 0 N N N 30.335 -0.531 56.051 3.880  -0.349 12.650 H4B1 NT1 173 
NT1 H4B2 2H4B H 0 0 N N N 31.220 0.379  57.322 3.409  1.050  13.631 H4B2 NT1 174 
NT1 H4B3 3H4B H 0 0 N N N 29.451 0.613  57.116 3.419  -0.564 14.366 H4B3 NT1 175 
NT1 H4C  H4C  H 0 1 N N N 29.023 3.246  54.335 7.088  0.037  12.349 H4C  NT1 176 
NT1 H50  H50  H 0 1 N N N 27.103 3.850  55.447 7.321  -1.080 10.248 H50  NT1 177 
NT1 H51  H51  H 0 1 N N N 28.073 2.721  58.161 4.401  -0.105 10.194 H51  NT1 178 
NT1 H531 1H53 H 0 0 N N N 29.809 4.601  58.018 6.213  2.060  10.151 H531 NT1 179 
NT1 H532 2H53 H 0 0 N N N 30.023 3.342  56.789 6.822  0.966  11.429 H532 NT1 180 
NT1 H56  H56  H 0 1 N N N 30.288 6.374  53.608 4.325  3.249  13.753 H56  NT1 181 
NT1 H59  H59  H 0 1 N N N 25.888 1.699  57.313 4.779  -2.710 9.667  H59  NT1 182 
NT1 H5C  H5C  H 0 1 N N N 24.186 0.285  57.397 7.207  -6.193 10.005 H5C  NT1 183 
NT1 H5F  H5F  H 0 1 N N N 24.912 4.548  56.612 7.006  -1.829 7.762  H5F  NT1 184 
NT1 H5I  H5I  H 0 1 N N N 22.266 2.911  59.402 7.181  -5.159 5.080  H5I  NT1 185 
NT1 H5L  H5L  H 0 1 N N N 25.392 5.072  59.070 5.428  -0.308 6.716  H5L  NT1 186 
NT1 H60  H60  H 0 1 N N N 27.287 3.671  60.733 3.445  0.698  6.542  H60  NT1 187 
NT1 H61  H61  H 0 1 N N N 27.871 1.715  61.627 3.872  1.712  8.719  H61  NT1 188 
NT1 H63  H63  H 0 1 N N N 26.552 0.758  59.046 1.433  1.370  10.197 H63  NT1 189 
NT1 H64  H64  H 0 1 N N N 28.691 0.199  58.742 2.905  1.137  11.735 H64  NT1 190 
NT1 H65  H65  H 0 1 N N N 25.579 0.164  59.466 1.392  -0.746 10.542 H65  NT1 191 
NT1 H66  H66  H 0 1 N N N 24.366 3.320  61.455 1.095  -0.812 7.797  H66  NT1 192 
NT1 H681 1H68 H 0 0 N N N 23.822 5.844  62.769 -0.221 -1.288 5.292  H681 NT1 193 
NT1 H682 2H68 H 0 0 N N N 24.533 6.619  61.313 0.878  -2.570 4.740  H682 NT1 194 
NT1 H683 3H68 H 0 0 N N N 23.639 5.068  61.160 0.366  -2.525 6.440  H683 NT1 195 
NT1 H69  H69  H 0 1 N N N 26.574 3.038  63.600 1.066  1.326  5.601  H69  NT1 196 
NT1 H6B1 1H6B H 0 0 N N N 25.490 3.675  66.197 -1.100 0.738  4.444  H6B1 NT1 197 
NT1 H6B2 2H6B H 0 0 N N N 26.304 4.658  64.934 -1.166 2.276  5.362  H6B2 NT1 198 
NT1 H6B3 3H6B H 0 0 N N N 24.674 5.128  65.527 -2.429 1.047  5.561  H6B3 NT1 199 
NT1 H6C  H6C  H 0 1 N N N 24.299 1.196  62.878 0.200  1.773  8.502  H6C  NT1 200 
NT1 H70  H70  H 0 1 N N N 24.725 -0.874 63.410 1.691  4.511  6.961  H70  NT1 201 
NT1 H71  H71  H 0 1 N N N 24.937 -0.369 66.425 0.589  3.821  9.435  H71  NT1 202 
NT1 H731 1H73 H 0 0 N N N 22.593 0.326  66.256 2.813  5.358  8.561  H731 NT1 203 
NT1 H732 2H73 H 0 0 N N N 23.634 1.353  65.274 1.951  6.380  9.717  H732 NT1 204 
NT1 H76  H76  H 0 1 N N N 21.694 2.150  62.372 5.129  4.825  12.806 H76  NT1 205 
NT1 H79  H79  H 0 1 N N N 26.985 -1.418 65.406 -1.253 5.245  6.695  H79  NT1 206 
NT1 H7B1 1H7B H 0 0 N N N 29.343 -1.835 62.635 0.133  3.530  4.915  H7B1 NT1 207 
NT1 H7B2 2H7B H 0 0 N N N 29.156 -0.939 64.180 0.094  4.589  3.491  H7B2 NT1 208 
NT1 H7B3 3H7B H 0 0 N N N 29.038 -2.732 64.161 -1.349 4.455  4.514  H7B3 NT1 209 
NT1 H7C  H7C  H 0 1 N N N 25.173 -3.277 63.785 1.022  7.257  7.107  H7C  NT1 210 
NT1 H7F  H7F  H 0 1 N N N 28.297 -5.099 62.351 -0.781 10.513 6.062  H7F  NT1 211 
NT1 H7I1 1H7I H 0 0 N N N 25.326 -2.800 66.816 -1.334 7.348  8.946  H7I1 NT1 212 
NT1 H7I2 2H7I H 0 0 N N N 24.244 -3.969 65.964 0.364  7.547  9.311  H7I2 NT1 213 
# 
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 
NT1 C10 C11  SING N N 1   
NT1 C10 C16  SING N N 2   
NT1 C10 H101 SING N N 3   
NT1 C10 H102 SING N N 4   
NT1 C11 O12  SING N N 5   
NT1 C11 C13  SING N N 6   
NT1 C11 H11  SING N N 7   
NT1 O12 C1C  SING N N 8   
NT1 C13 O14  SING N N 9   
NT1 C13 H131 SING N N 10  
NT1 C13 H132 SING N N 11  
NT1 O14 C15  SING N N 12  
NT1 C15 H151 SING N N 13  
NT1 C15 H152 SING N N 14  
NT1 C15 H153 SING N N 15  
NT1 C16 O17  SING N N 16  
NT1 C16 C19  SING N N 17  
NT1 C16 H16  SING N N 18  
NT1 O17 C18  SING N N 19  
NT1 C18 H181 SING N N 20  
NT1 C18 H182 SING N N 21  
NT1 C18 H183 SING N N 22  
NT1 C19 O1A  SING N N 23  
NT1 C19 C1C  SING N N 24  
NT1 C19 H19  SING N N 25  
NT1 O1A C1B  SING N N 26  
NT1 C1B H1B1 SING N N 27  
NT1 C1B H1B2 SING N N 28  
NT1 C1B H1B3 SING N N 29  
NT1 C1C O1D  SING N N 30  
NT1 C1C H1C  SING N N 31  
NT1 O1D C20  SING N N 32  
NT1 C20 C21  SING N N 33  
NT1 C20 C26  SING N N 34  
NT1 C20 H20  SING N N 35  
NT1 C21 O22  SING N N 36  
NT1 C21 C23  SING N N 37  
NT1 C21 H21  SING N N 38  
NT1 O22 C2C  SING N N 39  
NT1 C23 O24  SING N N 40  
NT1 C23 H231 SING N N 41  
NT1 C23 H232 SING N N 42  
NT1 C26 O27  SING N N 43  
NT1 C26 C29  SING N N 44  
NT1 C26 H26  SING N N 45  
NT1 O27 C28  SING N N 46  
NT1 C28 H281 SING N N 47  
NT1 C28 H282 SING N N 48  
NT1 C28 H283 SING N N 49  
NT1 C29 O2A  SING N N 50  
NT1 C29 C2C  SING N N 51  
NT1 C29 H29  SING N N 52  
NT1 O2A C2B  SING N N 53  
NT1 C2B H2B1 SING N N 54  
NT1 C2B H2B2 SING N N 55  
NT1 C2B H2B3 SING N N 56  
NT1 C2C O30  SING N N 57  
NT1 C2C H2C  SING N N 58  
NT1 O24 C25  SING N N 59  
NT1 C25 H251 SING N N 60  
NT1 C25 H252 SING N N 61  
NT1 C25 H253 SING N N 62  
NT1 O30 C32  SING N N 63  
NT1 C32 C33  SING N N 64  
NT1 C32 C3B  SING N N 65  
NT1 C32 H32  SING N N 66  
NT1 C33 O34  SING N N 67  
NT1 C33 C35  SING N N 68  
NT1 C33 H33  SING N N 69  
NT1 O34 C3H  SING N N 70  
NT1 C35 O36  SING N N 71  
NT1 C35 H351 SING N N 72  
NT1 C35 H352 SING N N 73  
NT1 O36 S37  SING N N 74  
NT1 S37 O38  SING N N 75  
NT1 S37 O39  DOUB N N 76  
NT1 S37 O3A  DOUB N N 77  
NT1 O38 H38  SING N N 78  
NT1 C3B O3C  SING N N 79  
NT1 C3B C3E  SING N N 80  
NT1 C3B H3B  SING N N 81  
NT1 O3C C3D  SING N N 82  
NT1 C3D H3D1 SING N N 83  
NT1 C3D H3D2 SING N N 84  
NT1 C3D H3D3 SING N N 85  
NT1 C3E O3F  SING N N 86  
NT1 C3E C3H  SING N N 87  
NT1 C3E H3E  SING N N 88  
NT1 O3F C3G  SING N N 89  
NT1 C3G H3G1 SING N N 90  
NT1 C3G H3G2 SING N N 91  
NT1 C3G H3G3 SING N N 92  
NT1 C3H O3I  SING N N 93  
NT1 C3H H3H  SING N N 94  
NT1 O3I C40  SING N N 95  
NT1 C40 C41  SING N N 96  
NT1 C40 C46  SING N N 97  
NT1 C40 H40  SING N N 98  
NT1 C41 O42  SING N N 99  
NT1 C41 C43  SING N N 100 
NT1 C41 H41  SING N N 101 
NT1 O42 C4C  SING N N 102 
NT1 C43 O44  SING N N 103 
NT1 C43 O45  SING N N 104 
NT1 C43 H43  SING N N 105 
NT1 O44 H44  SING N N 106 
NT1 O45 H45  SING N N 107 
NT1 C46 O47  SING N N 108 
NT1 C46 C49  SING N N 109 
NT1 C46 H46  SING N N 110 
NT1 O47 C48  SING N N 111 
NT1 C48 H481 SING N N 112 
NT1 C48 H482 SING N N 113 
NT1 C48 H483 SING N N 114 
NT1 C49 O4A  SING N N 115 
NT1 C49 C4C  SING N N 116 
NT1 C49 H49  SING N N 117 
NT1 O4A C4B  SING N N 118 
NT1 C4B H4B1 SING N N 119 
NT1 C4B H4B2 SING N N 120 
NT1 C4B H4B3 SING N N 121 
NT1 C4C O4D  SING N N 122 
NT1 C4C H4C  SING N N 123 
NT1 O4D C50  SING N N 124 
NT1 C50 C51  SING N N 125 
NT1 C50 C59  SING N N 126 
NT1 C50 H50  SING N N 127 
NT1 C51 O52  SING N N 128 
NT1 C51 C53  SING N N 129 
NT1 C51 H51  SING N N 130 
NT1 O52 C5L  SING N N 131 
NT1 C53 O54  SING N N 132 
NT1 C53 H531 SING N N 133 
NT1 C53 H532 SING N N 134 
NT1 O54 S55  SING N N 135 
NT1 S55 O56  SING N N 136 
NT1 S55 O57  DOUB N N 137 
NT1 S55 O58  DOUB N N 138 
NT1 O56 H56  SING N N 139 
NT1 C59 O5A  SING N N 140 
NT1 C59 C5F  SING N N 141 
NT1 C59 H59  SING N N 142 
NT1 O5A S5B  SING N N 143 
NT1 S5B O5C  SING N N 144 
NT1 S5B O5D  DOUB N N 145 
NT1 S5B O5E  DOUB N N 146 
NT1 O5C H5C  SING N N 147 
NT1 C5F O5G  SING N N 148 
NT1 C5F C5L  SING N N 149 
NT1 C5F H5F  SING N N 150 
NT1 O5G S5H  SING N N 151 
NT1 S5H O5I  SING N N 152 
NT1 S5H O5J  DOUB N N 153 
NT1 S5H O5K  DOUB N N 154 
NT1 O5I H5I  SING N N 155 
NT1 C5L O5M  SING N N 156 
NT1 C5L H5L  SING N N 157 
NT1 O5M C60  SING N N 158 
NT1 C60 C61  SING N N 159 
NT1 C60 C66  SING N N 160 
NT1 C60 H60  SING N N 161 
NT1 C61 O62  SING N N 162 
NT1 C61 C63  SING N N 163 
NT1 C61 H61  SING N N 164 
NT1 O62 C6C  SING N N 165 
NT1 C63 O64  SING N N 166 
NT1 C63 O65  SING N N 167 
NT1 C63 H63  SING N N 168 
NT1 O64 H64  SING N N 169 
NT1 O65 H65  SING N N 170 
NT1 C66 O67  SING N N 171 
NT1 C66 C69  SING N N 172 
NT1 C66 H66  SING N N 173 
NT1 O67 C68  SING N N 174 
NT1 C68 H681 SING N N 175 
NT1 C68 H682 SING N N 176 
NT1 C68 H683 SING N N 177 
NT1 C69 O6A  SING N N 178 
NT1 C69 C6C  SING N N 179 
NT1 C69 H69  SING N N 180 
NT1 O6A C6B  SING N N 181 
NT1 C6B H6B1 SING N N 182 
NT1 C6B H6B2 SING N N 183 
NT1 C6B H6B3 SING N N 184 
NT1 C6C O6D  SING N N 185 
NT1 C6C H6C  SING N N 186 
NT1 O6D C70  SING N N 187 
NT1 C70 C71  SING N N 188 
NT1 C70 C79  SING N N 189 
NT1 C70 H70  SING N N 190 
NT1 C71 O72  SING N N 191 
NT1 C71 C73  SING N N 192 
NT1 C71 H71  SING N N 193 
NT1 O72 C7I  SING N N 194 
NT1 C73 O74  SING N N 195 
NT1 C73 H731 SING N N 196 
NT1 C73 H732 SING N N 197 
NT1 O74 S75  SING N N 198 
NT1 S75 O76  SING N N 199 
NT1 S75 O77  DOUB N N 200 
NT1 S75 O78  DOUB N N 201 
NT1 O76 H76  SING N N 202 
NT1 C79 O7A  SING N N 203 
NT1 C79 C7C  SING N N 204 
NT1 C79 H79  SING N N 205 
NT1 O7A C7B  SING N N 206 
NT1 C7B H7B1 SING N N 207 
NT1 C7B H7B2 SING N N 208 
NT1 C7B H7B3 SING N N 209 
NT1 C7C O7D  SING N N 210 
NT1 C7C C7I  SING N N 211 
NT1 C7C H7C  SING N N 212 
NT1 O7D S7E  SING N N 213 
NT1 S7E O7F  SING N N 214 
NT1 S7E O7G  DOUB N N 215 
NT1 S7E O7H  DOUB N N 216 
NT1 O7F H7F  SING N N 217 
NT1 C7I H7I1 SING N N 218 
NT1 C7I H7I2 SING N N 219 
# 
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 
NT1 SMILES           ACDLabs              10.04 
O=S(=O)(OCC7OCC(OS(=O)(=O)O)C(OC)C7OC6OC(C(O)O)C(OC5OC(C(OC4OC(C(OC3OC(COS(=O)(=O)O)C(OC2OC(COC)C(OC1OC(CC(OC)C1OC)COC)C(OC)C2OC)C(OC)C3OC)C(OC)C4OC)C(O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)COS(=O)(=O)O)C(OC)C6OC)O 
NT1 InChI            InChI                1.02b 
;InChI=1/C55H98O54S6/c1-78-15-21-14-22(80-3)33(82-5)50(95-21)100-30-24(16-79-2)96-51(43(87-10)34(30)83-6)101-31-25(19-93-111(63,64)65)97-52(44(88-11)35(31)84-7)103-38-36(85-8)46(90-13)54(106-41(38)48(56)57)102-32-26(20-94-112(66,67)68)98-55(47(109-115(75,76)77)40(32)108-114(72,73)74)104-39-37(86-9)45(89-12)53(105-42(39)49(58)59)99-29-23(18-92-110(60,61)62)91-17-27(28(29)81-4)107-113(69,70)71/h21-59H,14-20H2,1-13H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t21-,22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,50?,51-,52+,53+,54+,55+/m0/s1/f/h60,63,66,69,72,75H
;
NT1 InChIKey         InChI                1.02b QNKPWFIPDVKGET-DNXIIWSPDF 
NT1 SMILES_CANONICAL CACTVS               3.341 
;COC[C@@H]1C[C@H](OC)[C@@H](OC)[C@H](O1)O[C@@H]2[C@@H](COC)O[C@@H](O[C@@H]3[C@@H](CO[S](O)(=O)=O)O[C@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]4C(O)O)O[C@@H]5[C@@H](CO[S](O)(=O)=O)O[C@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6C(O)O)O[C@@H]7[C@@H](CO[S](O)(=O)=O)OC[C@H](O[S](O)(=O)=O)[C@H]7OC)[C@H](O[S](O)(=O)=O)[C@H]5O[S](O)(=O)=O)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC
;
NT1 SMILES           CACTVS               3.341 
;COC[CH]1C[CH](OC)[CH](OC)[CH](O1)O[CH]2[CH](COC)O[CH](O[CH]3[CH](CO[S](O)(=O)=O)O[CH](O[CH]4[CH](OC)[CH](OC)[CH](O[CH]4C(O)O)O[CH]5[CH](CO[S](O)(=O)=O)O[CH](O[CH]6[CH](OC)[CH](OC)[CH](O[CH]6C(O)O)O[CH]7[CH](CO[S](O)(=O)=O)OC[CH](O[S](O)(=O)=O)[CH]7OC)[CH](O[S](O)(=O)=O)[CH]5O[S](O)(=O)=O)[CH](OC)[CH]3OC)[CH](OC)[CH]2OC
;
NT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;COC[C@@H]1C[C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OC)OC)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@H]6C(O)O)O[C@@H]7[C@H](OC[C@@H]([C@H]7OC)OS(=O)(=O)O)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)COC)OC)OC
;
NT1 SMILES           "OpenEye OEToolkits" 1.5.0 
COCC1CC(C(C(O1)OC2C(OC(C(C2OC)OC)OC3C(OC(C(C3OC)OC)OC4C(C(C(OC4C(O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC6C(C(C(OC6C(O)O)OC7C(OCC(C7OC)OS(=O)(=O)O)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)COC)OC)OC 
# 
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 
NT1 "SYSTEMATIC NAME" ACDLabs              10.04 
;[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-5-({(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-5-({(2R,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-5-{[(2R,3R,4S,6S)-3,4-dimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dimethoxy-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-3,4-dimethoxytetrahydro-2H-pyran-2-yl]oxy}-3,4-bis(sulfooxy)-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-3,4-dimethoxytetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-5-(sulfooxy)tetrahydro-2H-pyran-2-yl]methyl hydrogen sulfate (non-preferred name)
;
NT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-(dihydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-(dihydroxymethyl)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-4-methoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-5-[(3R,4S,6S)-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-oxan-2-yl]methyl hydrogen sulfate
;
# 
