data_NTO
# 
_chem_comp.id                                    NTO 
_chem_comp.name                                  "TRISULFOAMINO HEPARIN PENTASACCHARIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H53 N3 O49 S8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-03 
_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                        1508.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NTO 
_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        ? 
_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 
NTO O10  O10  O 0 1 N N N -92.047 -23.776 7.066  10.620  0.266  -1.681 O10  NTO 1   
NTO C12  C12  C 0 1 N N S -92.346 -22.895 8.152  10.111  0.732  -0.430 C12  NTO 2   
NTO C13  C13  C 0 1 N N R -91.034 -22.490 8.829  8.875   -0.084 -0.044 C13  NTO 3   
NTO O14  O14  O 0 1 N N N -91.284 -21.742 10.029 8.380   0.358  1.218  O14  NTO 4   
NTO C15  C15  C 0 1 N N N -90.332 -21.540 7.856  9.253   -1.564 0.048  C15  NTO 5   
NTO O16  O16  O 0 1 N N N -89.207 -20.896 8.460  8.081   -2.340 0.308  O16  NTO 6   
NTO S17  S17  S 0 1 N N N -88.596 -19.785 7.799  8.525   -3.793 0.387  S17  NTO 7   
NTO O18  O18  O 0 1 N N N -89.290 -18.524 8.221  9.225   -3.983 1.725  O18  NTO 8   
NTO O19  O19  O 0 1 N N N -88.709 -19.956 6.313  7.329   -4.558 0.465  O19  NTO 9   
NTO O1A  O1A  O 0 1 N N N -87.146 -19.712 8.173  9.534   -3.944 -0.602 O1A  NTO 10  
NTO C1B  C1B  C 0 1 N N R -93.292 -23.602 9.124  9.717   2.208  -0.552 C1B  NTO 11  
NTO O1C  O1C  O 0 1 N N N -94.578 -23.712 8.511  10.886  3.001  -0.767 O1C  NTO 12  
NTO C1E  C1E  C 0 1 N N R -93.423 -22.775 10.403 9.029   2.640  0.746  C1E  NTO 13  
NTO S1G  S1G  S 0 1 N N N -95.786 -22.914 11.227 8.517   5.037  1.889  S1G  NTO 14  
NTO O1H  O1H  O 0 1 N N N -96.314 -23.246 9.863  7.980   4.300  2.978  O1H  NTO 15  
NTO O1I  O1I  O 0 1 N N N -95.777 -21.425 11.411 8.008   6.270  1.398  O1I  NTO 16  
NTO O1J  O1J  O 0 1 N N N -96.676 -23.519 12.271 9.972   5.305  2.248  O1J  NTO 17  
NTO C1K  C1K  C 0 1 N N R -92.032 -22.514 10.981 7.875   1.681  1.044  C1K  NTO 18  
NTO O1L  O1L  O 0 1 N N N -91.353 -23.753 11.225 6.951   1.697  -0.045 O1L  NTO 19  
NTO C20  C20  C 0 1 N N S -90.635 -23.671 12.464 5.801   0.961  0.377  C20  NTO 20  
NTO C21  C21  C 0 1 N N S -89.510 -24.694 12.472 5.052   0.433  -0.848 C21  NTO 21  
NTO O22  O22  O 0 1 N N N -88.804 -24.697 13.724 3.918   -0.327 -0.432 O22  NTO 22  
NTO C23  C23  C 0 1 N N N -88.528 -24.332 11.354 5.973   -0.444 -1.657 C23  NTO 23  
NTO O24  O24  O 0 1 N N N -87.648 -23.482 11.607 6.920   0.110  -2.429 O24  NTO 24  
NTO O25  O25  O 0 1 N N N -88.652 -24.899 10.248 5.857   -1.646 -1.611 O25  NTO 25  
NTO C26  C26  C 0 1 N N R -91.577 -23.912 13.647 4.868   1.878  1.176  C26  NTO 26  
NTO O27  O27  O 0 1 N N N -92.556 -22.870 13.725 5.502   2.260  2.398  O27  NTO 27  
NTO C29  C29  C 0 1 N N R -90.762 -23.953 14.941 3.574   1.114  1.481  C29  NTO 28  
NTO O2A  O2A  O 0 1 N N N -91.621 -24.244 16.047 2.632   1.995  2.096  O2A  NTO 29  
NTO C2C  C2C  C 0 1 N N R -89.660 -25.011 14.834 2.993   0.575  0.172  C2C  NTO 30  
NTO O2D  O2D  O 0 1 N N N -88.894 -25.036 16.049 1.769   -0.111 0.442  O2D  NTO 31  
NTO C30  C30  C 0 1 N N R -88.283 -26.315 16.281 1.163   -0.389 -0.823 C30  NTO 32  
NTO C31  C31  C 0 1 N N R -88.773 -26.856 17.616 -0.129  0.419  -0.960 C31  NTO 33  
NTO O32  O32  O 0 1 N N N -88.100 -28.073 17.978 -0.723  0.167  -2.232 O32  NTO 34  
NTO C33  C33  C 0 1 N N N -90.285 -27.083 17.521 0.189   1.910  -0.834 C33  NTO 35  
NTO O34  O34  O 0 1 N N N -90.632 -27.970 16.453 -1.029  2.657  -0.819 O34  NTO 36  
NTO S35  S35  S 0 1 N N N -92.003 -28.229 16.124 -0.644  4.124  -0.693 S35  NTO 37  
NTO O36  O36  O 0 1 N N N -92.504 -27.207 15.147 -1.863  4.829  -0.500 O36  NTO 38  
NTO O37  O37  O 0 1 N N N -92.842 -28.178 17.366 -0.116  4.575  -2.048 O37  NTO 39  
NTO O38  O38  O 0 1 N N N -92.125 -29.586 15.497 0.472   4.156  0.186  O38  NTO 40  
NTO C39  C39  C 0 1 N N R -86.757 -26.194 16.305 0.831   -1.882 -0.917 C39  NTO 41  
NTO O3A  O3A  O 0 1 N N N -86.275 -25.864 15.000 2.041   -2.642 -0.938 O3A  NTO 42  
NTO S3B  S3B  S 0 1 N N N -85.724 -24.545 15.006 2.139   -3.352 0.404  S3B  NTO 43  
NTO O3C  O3C  O 0 1 N N N -84.749 -24.405 16.138 1.095   -4.460 0.411  O3C  NTO 44  
NTO O3D  O3D  O 0 1 N N N -85.022 -24.291 13.705 3.399   -4.009 0.403  O3D  NTO 45  
NTO O3E  O3E  O 0 1 N N N -86.828 -23.545 15.178 1.705   -2.407 1.373  O3E  NTO 46  
NTO C3F  C3F  C 0 1 N N R -86.123 -27.511 16.760 0.043   -2.128 -2.207 C3F  NTO 47  
NTO S3H  S3H  S 0 1 N N N -83.907 -28.783 17.077 -0.482  -4.330 -3.686 S3H  NTO 48  
NTO O3I  O3I  O 0 1 N N N -83.680 -28.973 18.547 0.944   -4.466 -4.198 O3I  NTO 49  
NTO O3J  O3J  O 0 1 N N N -82.585 -28.794 16.367 -0.906  -5.649 -3.368 O3J  NTO 50  
NTO O3K  O3K  O 0 1 N N N -84.740 -29.908 16.539 -1.136  -3.452 -4.593 O3K  NTO 51  
NTO C3L  C3L  C 0 1 N N R -86.684 -27.877 18.135 -1.166  -1.189 -2.240 C3L  NTO 52  
NTO O3M  O3M  O 0 1 N N N -86.397 -26.790 19.031 -1.985  -1.429 -1.094 O3M  NTO 53  
NTO C40  C40  C 0 1 N N S -86.815 -27.031 20.385 -3.315  -1.636 -1.574 C40  NTO 54  
NTO C41  C41  C 0 1 N N R -86.991 -25.719 21.137 -4.087  -0.316 -1.530 C41  NTO 55  
NTO O42  O42  O 0 1 N N N -85.713 -25.188 21.517 -4.115  0.184  -0.194 O42  NTO 56  
NTO C43  C43  C 0 1 N N N -87.699 -24.715 20.226 -3.411  0.689  -2.426 C43  NTO 57  
NTO O44  O44  O 0 1 N N N -88.939 -24.622 20.301 -3.346  0.471  -3.749 O44  NTO 58  
NTO O45  O45  O 0 1 N N N -86.989 -24.041 19.440 -2.927  1.690  -1.955 O45  NTO 59  
NTO C46  C46  C 0 1 N N S -85.769 -27.888 21.103 -4.029  -2.662 -0.686 C46  NTO 60  
NTO O47  O47  O 0 1 N N N -86.206 -29.251 21.111 -5.305  -2.976 -1.245 O47  NTO 61  
NTO C49  C49  C 0 1 N N R -85.589 -27.414 22.547 -4.209  -2.058 0.710  C49  NTO 62  
NTO O4A  O4A  O 0 1 N N N -84.645 -28.244 23.234 -2.931  -1.877 1.322  O4A  NTO 63  
NTO S4B  S4B  S 0 1 N N N -85.215 -28.885 24.381 -3.102  -2.193 2.801  S4B  NTO 64  
NTO O4C  O4C  O 0 1 N N N -85.854 -27.865 25.279 -3.296  -3.698 2.925  O4C  NTO 65  
NTO O4D  O4D  O 0 1 N N N -86.246 -29.886 23.947 -1.845  -1.915 3.403  O4D  NTO 66  
NTO O4E  O4E  O 0 1 N N N -84.124 -29.587 25.135 -4.342  -1.612 3.179  O4E  NTO 67  
NTO C4F  C4F  C 0 1 N N R -85.112 -25.959 22.571 -4.915  -0.706 0.583  C4F  NTO 68  
NTO O4G  O4G  O 0 1 N N N -85.352 -25.387 23.867 -6.180  -0.888 -0.056 O4G  NTO 69  
NTO C50  C50  C 0 1 N N S -84.730 -24.097 23.959 -6.935  0.302  0.177  C50  NTO 70  
NTO C51  C51  C 0 1 N N R -83.571 -24.125 24.943 -8.106  -0.009 1.112  C51  NTO 71  
NTO O52  O52  O 0 1 N N N -82.930 -22.840 24.954 -8.848  1.181  1.371  O52  NTO 72  
NTO C53  C53  C 0 1 N N N -82.538 -25.174 24.532 -7.567  -0.569 2.430  C53  NTO 73  
NTO O54  O54  O 0 1 N N N -81.902 -24.822 23.302 -8.660  -0.951 3.268  O54  NTO 74  
NTO S55  S55  S 0 1 N N N -81.003 -25.753 22.695 -8.063  -1.385 4.599  S55  NTO 75  
NTO O56  O56  O 0 1 N N N -81.796 -26.790 21.956 -9.151  -1.882 5.366  O56  NTO 76  
NTO O57  O57  O 0 1 N N N -80.177 -26.413 23.759 -7.591  -0.128 5.317  O57  NTO 77  
NTO O58  O58  O 0 1 N N N -80.095 -25.033 21.742 -6.884  -2.110 4.276  O58  NTO 78  
NTO C59  C59  C 0 1 N N R -85.743 -23.091 24.511 -7.485  0.831  -1.153 C59  NTO 79  
NTO O5A  O5A  O 0 1 N N N -86.856 -23.002 23.617 -6.404  1.265  -1.980 O5A  NTO 80  
NTO C5F  C5F  C 0 1 N N R -85.078 -21.719 24.639 -8.419  2.010  -0.861 C5F  NTO 81  
NTO S5H  S5H  S 0 1 N N N -85.719 -19.244 24.751 -9.401  4.038  -2.357 S5H  NTO 82  
NTO O5I  O5I  O 0 1 N N N -86.845 -18.788 23.872 -10.009 4.503  -1.161 O5I  NTO 83  
NTO O5J  O5J  O 0 1 N N N -84.435 -19.216 23.977 -9.975  4.112  -3.655 O5J  NTO 84  
NTO O5K  O5K  O 0 1 N N N -85.613 -18.327 25.935 -8.067  4.764  -2.453 O5K  NTO 85  
NTO C5L  C5L  C 0 1 N N S -83.802 -21.825 25.479 -9.478  1.570  0.152  C5L  NTO 86  
NTO O5M  O5M  O 0 1 N N N -84.107 -22.101 26.855 -10.212 0.463  -0.377 O5M  NTO 87  
NTO C5N  C5N  C 0 1 N N N -82.911 -21.975 27.628 -11.326 0.253  0.492  C5N  NTO 88  
NTO N5G  N5G  N 0 1 N N N -86.017 -20.767 25.255 -9.074  2.435  -2.101 N5G  NTO 89  
NTO N3G  N3G  N 0 1 N N N -84.662 -27.358 16.823 -0.415  -3.519 -2.244 N3G  NTO 90  
NTO N1F  N1F  N 0 1 N N N -94.266 -23.481 11.379 8.509   4.001  0.597  N1F  NTO 91  
NTO HO10 HO10 H 0 0 N N N -91.981 -23.276 6.261  10.849  -0.666 -1.561 HO10 NTO 92  
NTO H12  H12  H 0 1 N N N -92.848 -21.983 7.795  10.876  0.621  0.339  H12  NTO 93  
NTO H13  H13  H 0 1 N N N -90.448 -23.387 9.077  8.104   0.046  -0.802 H13  NTO 94  
NTO H151 1H15 H 0 0 N N N -91.049 -20.770 7.536  9.700   -1.884 -0.893 H151 NTO 95  
NTO H152 2H15 H 0 0 N N N -89.971 -22.130 7.001  9.969   -1.706 0.858  H152 NTO 96  
NTO HO18 HO18 H 0 0 N N N -89.437 -18.542 9.159  9.502   -4.909 1.766  HO18 NTO 97  
NTO H1B  H1B  H 0 1 N N N -92.897 -24.599 9.369  9.030   2.335  -1.390 H1B  NTO 98  
NTO HO1C HO1C H 0 0 N N N -95.249 -23.736 9.183  11.291  2.686  -1.586 HO1C NTO 99  
NTO H1E  H1E  H 0 1 N N N -93.901 -21.812 10.171 9.748   2.612  1.566  H1E  NTO 100 
NTO HO1J HO1J H 0 0 N N N -96.183 -23.647 13.073 9.966   5.910  3.003  HO1J NTO 101 
NTO H1K  H1K  H 0 1 N N N -92.124 -21.971 11.933 7.367   1.997  1.955  H1K  NTO 102 
NTO H20  H20  H 0 1 N N N -90.208 -22.662 12.562 6.113   0.124  1.002  H20  NTO 103 
NTO H21  H21  H 0 1 N N N -89.943 -25.694 12.322 4.721   1.272  -1.460 H21  NTO 104 
NTO HO24 HO24 H 0 0 N N N -87.108 -23.346 10.838 7.555   -0.452 -2.894 HO24 NTO 105 
NTO H26  H26  H 0 1 N N N -92.096 -24.871 13.504 4.639   2.767  0.589  H26  NTO 106 
NTO HO27 HO27 H 0 0 N N N -92.773 -22.706 14.635 4.881   2.834  2.868  HO27 NTO 107 
NTO H29  H29  H 0 1 N N N -90.294 -22.971 15.102 3.791   0.284  2.154  H29  NTO 108 
NTO HO2A HO2A H 0 0 N N N -91.104 -24.309 16.842 1.835   1.475  2.270  HO2A NTO 109 
NTO H2C  H2C  H 0 1 N N N -90.114 -26.000 14.675 2.801   1.406  -0.508 H2C  NTO 110 
NTO H30  H30  H 0 1 N N N -88.561 -26.999 15.466 1.851   -0.117 -1.624 H30  NTO 111 
NTO H31  H31  H 0 1 N N N -88.548 -26.123 18.404 -0.824  0.129  -0.172 H31  NTO 112 
NTO H331 1H33 H 0 0 N N N -90.775 -26.114 17.345 0.736   2.088  0.092  H331 NTO 113 
NTO H332 2H33 H 0 0 N N N -90.619 -27.540 18.464 0.798   2.225  -1.682 H332 NTO 114 
NTO HO37 HO37 H 0 0 N N N -92.277 -28.167 18.130 0.126   5.507  -1.958 HO37 NTO 115 
NTO H39  H39  H 0 1 N N N -86.482 -25.399 17.013 0.229   -2.178 -0.058 H39  NTO 116 
NTO HO3C HO3C H 0 0 N N N -83.864 -24.375 15.793 1.165   -4.904 1.266  HO3C NTO 117 
NTO H3F  H3F  H 0 1 N N N -86.359 -28.314 16.046 0.682   -1.931 -3.067 H3F  NTO 118 
NTO HO3I HO3I H 0 0 N N N -82.747 -29.013 18.721 0.895   -4.940 -5.040 HO3I NTO 119 
NTO H3L  H3L  H 0 1 N N N -86.237 -28.794 18.546 -1.744  -1.376 -3.145 H3L  NTO 120 
NTO H40  H40  H 0 1 N N N -87.780 -27.559 20.361 -3.280  -2.004 -2.599 H40  NTO 121 
NTO H41  H41  H 0 1 N N N -87.588 -25.900 22.043 -5.108  -0.481 -1.876 H41  NTO 122 
NTO HO44 HO44 H 0 0 N N N -89.246 -23.973 19.680 -2.912  1.116  -4.325 HO44 NTO 123 
NTO H46  H46  H 0 1 N N N -84.809 -27.797 20.574 -3.427  -3.568 -0.617 H46  NTO 124 
NTO HO47 HO47 H 0 0 N N N -86.303 -29.558 20.217 -5.718  -3.622 -0.656 HO47 NTO 125 
NTO H49  H49  H 0 1 N N N -86.561 -27.483 23.058 -4.815  -2.727 1.322  H49  NTO 126 
NTO HO4C HO4C H 0 0 N N N -85.989 -28.241 26.141 -3.404  -3.889 3.867  HO4C NTO 127 
NTO H4F  H4F  H 0 1 N N N -84.028 -25.940 22.386 -5.068  -0.282 1.576  H4F  NTO 128 
NTO H50  H50  H 0 1 N N N -84.376 -23.820 22.955 -6.295  1.057  0.633  H50  NTO 129 
NTO H51  H51  H 0 1 N N N -83.966 -24.374 25.939 -8.757  -0.747 0.644  H51  NTO 130 
NTO H531 1H53 H 0 0 N N N -83.045 -26.142 24.406 -6.943  -1.439 2.227  H531 NTO 131 
NTO H532 2H53 H 0 0 N N N -81.770 -25.232 25.317 -6.973  0.194  2.933  H532 NTO 132 
NTO HO57 HO57 H 0 0 N N N -79.295 -26.553 23.435 -7.214  -0.413 6.161  HO57 NTO 133 
NTO H59  H59  H 0 1 N N N -86.092 -23.422 25.500 -8.040  0.041  -1.659 H59  NTO 134 
NTO HO5A HO5A H 0 0 N N N -87.664 -22.982 24.117 -6.795  1.588  -2.804 HO5A NTO 135 
NTO H5F  H5F  H 0 1 N N N -84.807 -21.357 23.637 -7.843  2.838  -0.450 H5F  NTO 136 
NTO HO5K HO5K H 0 0 N N N -85.591 -18.841 26.733 -8.268  5.699  -2.602 HO5K NTO 137 
NTO H5L  H5L  H 0 1 N N N -83.288 -20.854 25.427 -10.161 2.398  0.345  H5L  NTO 138 
NTO H5N1 1H5N H 0 0 N N N -82.041 -21.943 26.956 -11.944 1.151  0.515  H5N1 NTO 139 
NTO H5N2 2H5N H 0 0 N N N -82.952 -21.048 28.219 -11.919 -0.586 0.127  H5N2 NTO 140 
NTO H5N3 3H5N H 0 0 N N N -82.819 -22.838 28.304 -10.967 0.034  1.498  H5N3 NTO 141 
NTO HN5G HN5G H 0 0 N N N -86.950 -21.018 24.998 -9.315  1.777  -2.772 HN5G NTO 142 
NTO HN3G HN3G H 0 0 N N N -84.343 -26.978 15.955 -0.679  -3.965 -1.424 HN3G NTO 143 
NTO HN1F HN1F H 0 0 N N N -94.248 -24.465 11.199 8.161   4.296  -0.259 HN1F NTO 144 
# 
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 
NTO O10 C12  SING N N 1   
NTO O10 HO10 SING N N 2   
NTO C12 C13  SING N N 3   
NTO C12 C1B  SING N N 4   
NTO C12 H12  SING N N 5   
NTO C13 O14  SING N N 6   
NTO C13 C15  SING N N 7   
NTO C13 H13  SING N N 8   
NTO O14 C1K  SING N N 9   
NTO C15 O16  SING N N 10  
NTO C15 H151 SING N N 11  
NTO C15 H152 SING N N 12  
NTO O16 S17  SING N N 13  
NTO S17 O18  SING N N 14  
NTO S17 O19  DOUB N N 15  
NTO S17 O1A  DOUB N N 16  
NTO O18 HO18 SING N N 17  
NTO C1B O1C  SING N N 18  
NTO C1B C1E  SING N N 19  
NTO C1B H1B  SING N N 20  
NTO O1C HO1C SING N N 21  
NTO C1E C1K  SING N N 22  
NTO C1E N1F  SING N N 23  
NTO C1E H1E  SING N N 24  
NTO S1G O1H  DOUB N N 25  
NTO S1G O1I  DOUB N N 26  
NTO S1G O1J  SING N N 27  
NTO S1G N1F  SING N N 28  
NTO O1J HO1J SING N N 29  
NTO C1K O1L  SING N N 30  
NTO C1K H1K  SING N N 31  
NTO O1L C20  SING N N 32  
NTO C20 C21  SING N N 33  
NTO C20 C26  SING N N 34  
NTO C20 H20  SING N N 35  
NTO C21 O22  SING N N 36  
NTO C21 C23  SING N N 37  
NTO C21 H21  SING N N 38  
NTO O22 C2C  SING N N 39  
NTO C23 O24  SING N N 40  
NTO C23 O25  DOUB N N 41  
NTO O24 HO24 SING N N 42  
NTO C26 O27  SING N N 43  
NTO C26 C29  SING N N 44  
NTO C26 H26  SING N N 45  
NTO O27 HO27 SING N N 46  
NTO C29 O2A  SING N N 47  
NTO C29 C2C  SING N N 48  
NTO C29 H29  SING N N 49  
NTO O2A HO2A SING N N 50  
NTO C2C O2D  SING N N 51  
NTO C2C H2C  SING N N 52  
NTO O2D C30  SING N N 53  
NTO C30 C31  SING N N 54  
NTO C30 C39  SING N N 55  
NTO C30 H30  SING N N 56  
NTO C31 O32  SING N N 57  
NTO C31 C33  SING N N 58  
NTO C31 H31  SING N N 59  
NTO O32 C3L  SING N N 60  
NTO C33 O34  SING N N 61  
NTO C33 H331 SING N N 62  
NTO C33 H332 SING N N 63  
NTO O34 S35  SING N N 64  
NTO S35 O36  DOUB N N 65  
NTO S35 O37  SING N N 66  
NTO S35 O38  DOUB N N 67  
NTO O37 HO37 SING N N 68  
NTO C39 O3A  SING N N 69  
NTO C39 C3F  SING N N 70  
NTO C39 H39  SING N N 71  
NTO O3A S3B  SING N N 72  
NTO S3B O3C  SING N N 73  
NTO S3B O3D  DOUB N N 74  
NTO S3B O3E  DOUB N N 75  
NTO O3C HO3C SING N N 76  
NTO C3F C3L  SING N N 77  
NTO C3F N3G  SING N N 78  
NTO C3F H3F  SING N N 79  
NTO S3H O3I  SING N N 80  
NTO S3H O3J  DOUB N N 81  
NTO S3H O3K  DOUB N N 82  
NTO S3H N3G  SING N N 83  
NTO O3I HO3I SING N N 84  
NTO C3L O3M  SING N N 85  
NTO C3L H3L  SING N N 86  
NTO O3M C40  SING N N 87  
NTO C40 C41  SING N N 88  
NTO C40 C46  SING N N 89  
NTO C40 H40  SING N N 90  
NTO C41 O42  SING N N 91  
NTO C41 C43  SING N N 92  
NTO C41 H41  SING N N 93  
NTO O42 C4F  SING N N 94  
NTO C43 O44  SING N N 95  
NTO C43 O45  DOUB N N 96  
NTO O44 HO44 SING N N 97  
NTO C46 O47  SING N N 98  
NTO C46 C49  SING N N 99  
NTO C46 H46  SING N N 100 
NTO O47 HO47 SING N N 101 
NTO C49 O4A  SING N N 102 
NTO C49 C4F  SING N N 103 
NTO C49 H49  SING N N 104 
NTO O4A S4B  SING N N 105 
NTO S4B O4C  SING N N 106 
NTO S4B O4D  DOUB N N 107 
NTO S4B O4E  DOUB N N 108 
NTO O4C HO4C SING N N 109 
NTO C4F O4G  SING N N 110 
NTO C4F H4F  SING N N 111 
NTO O4G C50  SING N N 112 
NTO C50 C51  SING N N 113 
NTO C50 C59  SING N N 114 
NTO C50 H50  SING N N 115 
NTO C51 O52  SING N N 116 
NTO C51 C53  SING N N 117 
NTO C51 H51  SING N N 118 
NTO O52 C5L  SING N N 119 
NTO C53 O54  SING N N 120 
NTO C53 H531 SING N N 121 
NTO C53 H532 SING N N 122 
NTO O54 S55  SING N N 123 
NTO S55 O56  DOUB N N 124 
NTO S55 O57  SING N N 125 
NTO S55 O58  DOUB N N 126 
NTO O57 HO57 SING N N 127 
NTO C59 O5A  SING N N 128 
NTO C59 C5F  SING N N 129 
NTO C59 H59  SING N N 130 
NTO O5A HO5A SING N N 131 
NTO C5F C5L  SING N N 132 
NTO C5F N5G  SING N N 133 
NTO C5F H5F  SING N N 134 
NTO S5H O5I  DOUB N N 135 
NTO S5H O5J  DOUB N N 136 
NTO S5H O5K  SING N N 137 
NTO S5H N5G  SING N N 138 
NTO O5K HO5K SING N N 139 
NTO C5L O5M  SING N N 140 
NTO C5L H5L  SING N N 141 
NTO O5M C5N  SING N N 142 
NTO C5N H5N1 SING N N 143 
NTO C5N H5N2 SING N N 144 
NTO C5N H5N3 SING N N 145 
NTO N5G HN5G SING N N 146 
NTO N3G HN3G SING N N 147 
NTO N1F HN1F SING N N 148 
# 
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 
NTO SMILES           ACDLabs              10.04 O=S(=O)(O)NC5C(O)C(O)C(OC5OC1C(O)C(O)C(OC1C(=O)O)OC4C(OC(OC3C(O)C(OS(=O)(=O)O)C(OC2C(O)C(NS(=O)(=O)O)C(OC)OC2COS(=O)(=O)O)OC3C(=O)O)C(NS(=O)(=O)O)C4OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O 
NTO InChI            InChI                1.02b 
;InChI=1/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1/f/h41,43,45,48,51,54,57,60,63,66H
;
NTO InChIKey         InChI                1.02b KANJSNBRCNMZMV-IRMMNBLJDF 
NTO SMILES_CANONICAL CACTVS               3.341 
;CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5N[S](O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]3N[S](O)(=O)=O)[C@H](O)[C@H]2O[S](O)(=O)=O)C(O)=O)[C@H](O)[C@H]1N[S](O)(=O)=O
;
NTO SMILES           CACTVS               3.341 
;CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O[CH]2O[CH]([CH](O[CH]3O[CH](CO[S](O)(=O)=O)[CH](O[CH]4O[CH]([CH](O[CH]5O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]5N[S](O)(=O)=O)[CH](O)[CH]4O)C(O)=O)[CH](O[S](O)(=O)=O)[CH]3N[S](O)(=O)=O)[CH](O)[CH]2O[S](O)(=O)=O)C(O)=O)[CH](O)[CH]1N[S](O)(=O)=O
;
NTO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O
;
NTO SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=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 
NTO "SYSTEMATIC NAME" ACDLabs              10.04 
;methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside
;
NTO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-oxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-oxane-2-carboxylic acid
;
# 
