data_PRDCC_002568
# 
_chem_comp.id                                    PRD_002568 
_chem_comp.name                                  "Fluorinated GM1 ganglioside analogue" 
_chem_comp.formula                               "C49 H84 F2 N2 O27" 
_chem_comp.formula_weight                        1171.185 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  saccharide 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002568 C1  C1  C 0 1 N N R 57.690 3.739  2.783  0.780   -0.526 -0.618 GAL   1 C1   polymer     1 1 N N N 1   
PRD_002568 C2  C2  C 0 1 N N R 58.036 4.974  3.657  -0.492  -0.894 0.150  GAL   1 C2   polymer     1 1 N N N 2   
PRD_002568 C3  C3  C 0 1 N N S 57.213 5.095  4.921  -1.607  -1.219 -0.849 GAL   1 C3   polymer     1 1 N N N 3   
PRD_002568 C4  C4  C 0 1 N N R 56.665 3.808  5.386  -1.814  -0.017 -1.775 GAL   1 C4   polymer     1 1 N N N 4   
PRD_002568 C5  C5  C 0 1 N N R 57.680 2.696  5.064  -0.491  0.317  -2.469 GAL   1 C5   polymer     1 1 N N N 5   
PRD_002568 C6  C6  C 0 1 N N N 57.274 1.438  5.697  -0.676  1.554  -3.351 GAL   1 C6   polymer     1 1 N N N 6   
PRD_002568 O1  O1  O 0 1 N N N 59.436 4.905  3.972  -0.240  -2.035 0.972  GAL   1 O2   polymer     1 1 N N N 7   
PRD_002568 O2  O2  O 0 1 N N N 56.133 6.064  4.617  -2.818  -1.493 -0.142 GAL   1 O3   polymer     1 1 N N N 8   
PRD_002568 O3  O3  O 0 1 N N N 55.382 3.454  4.762  -2.249  1.107  -1.008 GAL   1 O4   polymer     1 1 N N N 9   
PRD_002568 O4  O4  O 0 1 N N N 57.811 2.493  3.558  0.509   0.579  -1.483 GAL   1 O5   polymer     1 1 N N N 10  
PRD_002568 O5  O5  O 0 1 N N N 57.399 1.585  7.069  0.522   1.794  -4.091 GAL   1 O6   polymer     1 1 N N N 11  
PRD_002568 C7  C7  C 0 1 N N R 54.320 3.722  5.662  -3.668  1.263  -0.956 NGA   2 C1   polymer     1 1 N N N 12  
PRD_002568 C8  C8  C 0 1 N N R 53.054 4.166  4.835  -4.022  2.413  -0.010 NGA   2 C2   polymer     1 1 N N N 13  
PRD_002568 C9  C9  C 0 1 N N R 51.884 4.532  5.664  -5.541  2.612  -0.006 NGA   2 C3   polymer     1 1 N N N 14  
PRD_002568 C10 C10 C 0 1 N N R 51.618 3.637  6.779  -6.014  2.873  -1.439 NGA   2 C4   polymer     1 1 N N N 15  
PRD_002568 C11 C11 C 0 1 N N R 52.867 2.994  7.444  -5.583  1.705  -2.331 NGA   2 C5   polymer     1 1 N N N 16  
PRD_002568 C12 C12 C 0 1 N N N 52.414 1.831  8.217  -5.999  1.985  -3.776 NGA   2 C6   polymer     1 1 N N N 17  
PRD_002568 C13 C13 C 0 1 N N N 52.954 5.629  2.701  -2.297  2.352  1.710  NGA   2 C7   polymer     1 1 N N N 18  
PRD_002568 C14 C14 C 0 1 N N N 53.504 6.888  1.973  -1.829  2.019  3.103  NGA   2 C8   polymer     1 1 N N N 19  
PRD_002568 N1  N1  N 0 1 N N N 53.490 5.325  4.035  -3.567  2.089  1.345  NGA   2 N2   polymer     1 1 N N N 20  
PRD_002568 O6  O6  O 0 1 N N N 50.664 4.517  4.766  -5.874  3.731  0.818  NGA   2 O3   polymer     1 1 N N N 21  
PRD_002568 O7  O7  O 0 1 N N N 50.701 2.583  6.344  -5.429  4.083  -1.923 NGA   2 O4   polymer     1 1 N N N 22  
PRD_002568 O8  O8  O 0 1 N N N 53.942 2.597  6.473  -4.163  1.555  -2.264 NGA   2 O5   polymer     1 1 N N N 23  
PRD_002568 O9  O9  O 0 1 N N N 53.510 1.349  8.929  -5.702  0.847  -4.587 NGA   2 O6   polymer     1 1 N N N 24  
PRD_002568 O10 O10 O 0 1 N N N 52.123 4.946  2.191  -1.530  2.855  0.917  NGA   2 O7   polymer     1 1 N N N 25  
PRD_002568 C15 C15 C 0 1 N N R 49.874 5.647  4.954  -7.156  3.632  1.441  2FG   3 C1   polymer     1 1 N N N 26  
PRD_002568 C16 C16 C 0 1 N N R 48.816 5.676  3.850  -7.354  4.816  2.391  2FG   3 C2   polymer     1 1 N N N 27  
PRD_002568 F1  F1  F 0 1 N N N 49.309 6.443  2.784  -6.392  4.768  3.405  2FG   3 F2   polymer     1 1 N N N 28  
PRD_002568 C17 C17 C 0 1 N N S 47.497 6.258  4.257  -8.754  4.736  3.010  2FG   3 C3   polymer     1 1 N N N 29  
PRD_002568 O11 O11 O 0 1 N N N 46.643 5.152  4.705  -8.975  5.876  3.841  2FG   3 O3   polymer     1 1 N N N 30  
PRD_002568 C18 C18 C 0 1 N N R 47.574 7.244  5.342  -9.795  4.711  1.887  2FG   3 C4   polymer     1 1 N N N 31  
PRD_002568 O12 O12 O 0 1 N N N 46.231 7.560  5.795  -9.729  5.932  1.147  2FG   3 O4   polymer     1 1 N N N 32  
PRD_002568 C19 C19 C 0 1 N N R 48.410 6.808  6.524  -9.502  3.531  0.956  2FG   3 C5   polymer     1 1 N N N 33  
PRD_002568 O13 O13 O 0 1 N N N 49.242 5.585  6.268  -8.175  3.651  0.440  2FG   3 O5   polymer     1 1 N N N 34  
PRD_002568 C20 C20 C 0 1 N N N 47.521 6.462  7.682  -10.502 3.534  -0.202 2FG   3 C6   polymer     1 1 N N N 35  
PRD_002568 O14 O14 O 0 1 N N N 48.324 5.862  8.672  -10.304 2.370  -1.006 2FG   3 O6   polymer     1 1 N N N 36  
PRD_002568 C21 C21 C 0 1 N N N 54.901 8.094  5.206  -3.641  -3.135 -1.683 SIA   4 C1   polymer     1 1 N N N 37  
PRD_002568 C22 C22 C 0 1 N N R 56.077 7.224  5.602  -3.263  -2.846 -0.253 SIA   4 C2   polymer     1 1 N N N 38  
PRD_002568 C23 C23 C 0 1 N N N 57.330 8.074  5.540  -4.481  -3.059 0.650  SIA   4 C3   polymer     1 1 N N N 39  
PRD_002568 C24 C24 C 0 1 N N S 57.336 9.096  6.663  -4.915  -4.526 0.572  SIA   4 C4   polymer     1 1 N N N 40  
PRD_002568 C25 C25 C 0 1 N N R 57.074 8.528  8.013  -3.734  -5.418 0.968  SIA   4 C5   polymer     1 1 N N N 41  
PRD_002568 C26 C26 C 0 1 N N R 55.812 7.738  8.041  -2.545  -5.114 0.052  SIA   4 C6   polymer     1 1 N N N 42  
PRD_002568 C27 C27 C 0 1 N N R 55.655 7.012  9.337  -1.343  -5.959 0.479  SIA   4 C7   polymer     1 1 N N N 43  
PRD_002568 C28 C28 C 0 1 N N R 54.563 5.930  9.161  -0.121  -5.563 -0.352 SIA   4 C8   polymer     1 1 N N N 44  
PRD_002568 C29 C29 C 0 1 N N N 54.112 5.390  10.528 1.058   -6.468 0.013  SIA   4 C9   polymer     1 1 N N N 45  
PRD_002568 C30 C30 C 0 1 N N N 57.503 9.684  10.307 -4.758  -7.455 1.828  SIA   4 C10  polymer     1 1 N N N 46  
PRD_002568 C31 C31 C 0 1 N N N 57.352 10.955 11.194 -5.150  -8.903 1.681  SIA   4 C11  polymer     1 1 N N N 47  
PRD_002568 N2  N2  N 0 1 N N N 56.986 9.734  8.941  -4.115  -6.826 0.825  SIA   4 N5   polymer     1 1 N N N 48  
PRD_002568 O15 O15 O 0 1 N N N 55.070 9.074  4.402  -3.456  -2.301 -2.537 SIA   4 O1A  polymer     1 1 N N N 49  
PRD_002568 O16 O16 O 0 1 N N N 53.768 7.841  5.664  -4.185  -4.319 -2.007 SIA   4 O1B  polymer     1 1 N N N 50  
PRD_002568 O17 O17 O 0 1 N N N 58.612 9.806  6.673  -6.005  -4.751 1.468  SIA   4 O4   polymer     1 1 N N N 51  
PRD_002568 O18 O18 O 0 1 N N N 55.816 6.689  6.935  -2.213  -3.728 0.149  SIA   4 O6   polymer     1 1 N N N 52  
PRD_002568 O19 O19 O 0 1 N N N 56.857 6.400  9.727  -1.071  -5.733 1.864  SIA   4 O7   polymer     1 1 N N N 53  
PRD_002568 O20 O20 O 0 1 N N N 53.466 6.478  8.502  -0.422  -5.710 -1.741 SIA   4 O8   polymer     1 1 N N N 54  
PRD_002568 O21 O21 O 0 1 N N N 52.978 4.549  10.322 2.229   -6.025 -0.677 SIA   4 O9   polymer     1 1 N N N 55  
PRD_002568 O22 O22 O 0 1 N N N 57.992 8.697  10.727 -5.023  -6.856 2.849  SIA   4 O10  polymer     1 1 N N N 56  
PRD_002568 C32 C32 C 0 1 N N S 56.362 3.909  0.756  3.075   0.087  -0.303 A1H7V 5 C4   non-polymer 2 2 N N N 57  
PRD_002568 C33 C33 C 0 1 N N S 55.028 3.419  0.363  3.180   1.571  -0.669 A1H7V 5 C3   non-polymer 2 2 N N N 58  
PRD_002568 C34 C34 C 0 1 N N R 54.638 3.843  -1.011 4.570   1.846  -1.250 A1H7V 5 C2   non-polymer 2 2 N N N 59  
PRD_002568 C35 C35 C 0 1 N N R 54.459 5.350  -1.013 5.632   1.423  -0.232 A1H7V 5 C1   non-polymer 2 2 N N N 60  
PRD_002568 C36 C36 C 0 1 N N N 52.608 5.956  -2.562 8.002   1.365  0.124  A1H7V 5 CAA  non-polymer 2 2 N N N 61  
PRD_002568 C37 C37 C 0 1 N N N 51.631 5.761  -1.385 9.340   1.611  -0.574 A1H7V 5 CAB  non-polymer 2 2 N N N 62  
PRD_002568 C38 C38 C 0 1 N N R 56.611 5.335  0.347  4.195   -0.269 0.678  A1H7V 5 C5   non-polymer 2 2 N N N 63  
PRD_002568 C39 C39 C 0 1 N N N 58.040 5.325  -0.244 4.134   -1.764 1.000  A1H7V 5 C6   non-polymer 2 2 N N N 64  
PRD_002568 F2  F2  F 0 1 N N N 53.455 3.218  -1.377 4.701   3.212  -1.523 A1H7V 5 F1   non-polymer 2 2 N N N 65  
PRD_002568 O23 O23 O 0 1 N N N 56.401 3.849  2.257  1.808   -0.167 0.306  A1H7V 5 O4   non-polymer 2 2 N N N 66  
PRD_002568 O24 O24 O 0 1 N N N 54.992 1.950  0.430  2.183   1.895  -1.641 A1H7V 5 O3   non-polymer 2 2 N N N 67  
PRD_002568 O25 O25 O 0 1 N N N 54.049 5.785  -2.262 6.933   1.624  -0.788 A1H7V 5 O1   non-polymer 2 2 N N N 68  
PRD_002568 O26 O26 O 0 1 N N N 55.763 5.993  -0.669 5.460   0.041  0.088  A1H7V 5 O5   non-polymer 2 2 N N N 69  
PRD_002568 O27 O27 O 0 1 N N N 59.020 5.585  0.703  5.104   -2.075 2.003  A1H7V 5 O6   non-polymer 2 2 N N N 70  
PRD_002568 C40 C40 C 0 1 N N N ?      ?      ?      10.485  1.334  0.403  A1H7V 5 CAC  non-polymer 2 2 N N N 71  
PRD_002568 C41 C41 C 0 1 N N N ?      ?      ?      11.823  1.580  -0.296 A1H7V 5 CAD  non-polymer 2 2 N N N 72  
PRD_002568 C42 C42 C 0 1 N N N ?      ?      ?      12.967  1.302  0.680  A1H7V 5 CAE  non-polymer 2 2 N N N 73  
PRD_002568 C43 C43 C 0 1 N N N ?      ?      ?      14.306  1.549  -0.018 A1H7V 5 CAF  non-polymer 2 2 N N N 74  
PRD_002568 C44 C44 C 0 1 N N N ?      ?      ?      15.450  1.271  0.959  A1H7V 5 CAG  non-polymer 2 2 N N N 75  
PRD_002568 C45 C45 C 0 1 N N N ?      ?      ?      16.789  1.518  0.260  A1H7V 5 CAH  non-polymer 2 2 N N N 76  
PRD_002568 C46 C46 C 0 1 N N N ?      ?      ?      17.933  1.240  1.237  A1H7V 5 CAI  non-polymer 2 2 N N N 77  
PRD_002568 C47 C47 C 0 1 N N N ?      ?      ?      19.271  1.487  0.538  A1H7V 5 CAJ  non-polymer 2 2 N N N 78  
PRD_002568 C48 C48 C 0 1 N N N ?      ?      ?      20.416  1.209  1.515  A1H7V 5 CAK  non-polymer 2 2 N N N 79  
PRD_002568 C49 C49 C 0 1 N N N ?      ?      ?      21.754  1.455  0.816  A1H7V 5 CAL  non-polymer 2 2 N N N 80  
PRD_002568 H1  H1  H 0 1 N N N 58.418 3.706  1.959  1.106   -1.380 -1.212 GAL   1 H1   polymer     1 1 N N N 81  
PRD_002568 H2  H2  H 0 1 N N N 57.853 5.871  3.048  -0.797  -0.054 0.774  GAL   1 H2   polymer     1 1 N N N 82  
PRD_002568 H3  H3  H 0 1 N N N 57.852 5.515  5.711  -1.324  -2.091 -1.440 GAL   1 H3   polymer     1 1 N N N 83  
PRD_002568 H4  H4  H 0 1 N N N 56.534 3.848  6.478  -2.568  -0.261 -2.525 GAL   1 H4   polymer     1 1 N N N 84  
PRD_002568 H5  H5  H 0 1 N N N 58.660 2.999  5.460  -0.182  -0.526 -3.087 GAL   1 H5   polymer     1 1 N N N 85  
PRD_002568 H6  H6  H 0 1 N N N 56.229 1.211  5.440  -1.503  1.388  -4.041 GAL   1 H61  polymer     1 1 N N N 86  
PRD_002568 H7  H7  H 0 1 N N N 57.922 0.620  5.349  -0.894  2.418  -2.723 GAL   1 H62  polymer     1 1 N N N 87  
PRD_002568 H8  H8  H 0 1 N Y N 59.677 5.651  4.509  0.460   -1.901 1.627  GAL   1 HO2  polymer     1 1 N N N 88  
PRD_002568 H9  H9  H 0 1 N Y N 57.140 0.779  7.500  0.477   2.566  -4.673 GAL   1 HO6  polymer     1 1 N N N 89  
PRD_002568 H10 H10 H 0 1 N N N 54.597 4.562  6.316  -4.122  0.340  -0.593 NGA   2 H1   polymer     1 1 N N N 90  
PRD_002568 H11 H11 H 0 1 N N N 52.779 3.340  4.162  -3.535  3.327  -0.350 NGA   2 H2   polymer     1 1 N N N 91  
PRD_002568 H12 H12 H 0 1 N N N 52.024 5.554  6.045  -6.025  1.715  0.380  NGA   2 H3   polymer     1 1 N N N 92  
PRD_002568 H13 H13 H 0 1 N N N 51.110 4.219  7.562  -7.100  2.961  -1.454 NGA   2 H4   polymer     1 1 N N N 93  
PRD_002568 H14 H14 H 0 1 N N N 53.290 3.734  8.139  -6.062  0.788  -1.986 NGA   2 H5   polymer     1 1 N N N 94  
PRD_002568 H15 H15 H 0 1 N N N 51.615 2.129  8.912  -7.070  2.189  -3.813 NGA   2 H61  polymer     1 1 N N N 95  
PRD_002568 H16 H16 H 0 1 N N N 52.036 1.052  7.537  -5.452  2.851  -4.150 NGA   2 H62  polymer     1 1 N N N 96  
PRD_002568 H17 H17 H 0 1 N N N 53.010 6.992  0.996  -1.432  1.004  3.121  NGA   2 H81  polymer     1 1 N N N 97  
PRD_002568 H18 H18 H 0 1 N N N 53.302 7.781  2.583  -1.049  2.719  3.402  NGA   2 H82  polymer     1 1 N N N 98  
PRD_002568 H19 H19 H 0 1 N N N 54.589 6.782  1.826  -2.668  2.092  3.796  NGA   2 H83  polymer     1 1 N N N 99  
PRD_002568 H20 H20 H 0 1 N N N 54.185 5.934  4.419  -4.181  1.686  1.979  NGA   2 HN2  polymer     1 1 N N N 100 
PRD_002568 H21 H21 H 0 1 N Y N 50.525 1.996  7.070  -5.685  4.311  -2.827 NGA   2 HO4  polymer     1 1 N N N 101 
PRD_002568 H22 H22 H 0 1 N Y N 53.247 0.593  9.441  -5.941  0.954  -5.518 NGA   2 HO6  polymer     1 1 N N N 102 
PRD_002568 H23 H23 H 0 1 N N N 50.482 6.560  4.881  -7.216  2.701  2.004  2FG   3 H1   polymer     1 1 N N N 103 
PRD_002568 H24 H24 H 0 1 N N N 48.648 4.642  3.515  -7.253  5.749  1.837  2FG   3 H2   polymer     1 1 N N N 104 
PRD_002568 H25 H25 H 0 1 N N N 47.036 6.731  3.377  -8.837  3.828  3.606  2FG   3 H3   polymer     1 1 N N N 105 
PRD_002568 H26 H26 H 0 1 N Y N 45.797 5.492  4.970  -8.346  5.959  4.571  2FG   3 HO3  polymer     1 1 N N N 106 
PRD_002568 H27 H27 H 0 1 N N N 48.027 8.161  4.937  -10.791 4.598  2.316  2FG   3 H4   polymer     1 1 N N N 107 
PRD_002568 H28 H28 H 0 1 N Y N 46.276 8.198  6.497  -9.901  6.722  1.677  2FG   3 HO4  polymer     1 1 N N N 108 
PRD_002568 H29 H29 H 0 1 N N N 49.072 7.637  6.816  -9.593  2.598  1.512  2FG   3 H5   polymer     1 1 N N N 109 
PRD_002568 H30 H30 H 0 1 N N N 47.052 7.374  8.081  -11.518 3.533  0.195  2FG   3 H61  polymer     1 1 N N N 110 
PRD_002568 H31 H31 H 0 1 N N N 46.738 5.760  7.357  -10.351 4.426  -0.811 2FG   3 H62  polymer     1 1 N N N 111 
PRD_002568 H32 H32 H 0 1 N N N 47.787 5.631  9.420  -10.905 2.306  -1.761 2FG   3 HO6  polymer     1 1 N N N 112 
PRD_002568 H33 H33 H 0 1 N N N 58.213 7.424  5.637  -4.219  -2.811 1.679  SIA   4 H32  polymer     1 1 N N N 113 
PRD_002568 H34 H34 H 0 1 N N N 57.365 8.598  4.573  -5.298  -2.419 0.317  SIA   4 H31  polymer     1 1 N N N 114 
PRD_002568 H35 H35 H 0 1 N N N 56.541 9.825  6.446  -5.224  -4.761 -0.447 SIA   4 H4   polymer     1 1 N N N 115 
PRD_002568 H36 H36 H 0 1 N N N 57.918 7.893  8.321  -3.457  -5.218 2.003  SIA   4 H5   polymer     1 1 N N N 116 
PRD_002568 H37 H37 H 0 1 N N N 54.954 8.411  7.893  -2.809  -5.353 -0.978 SIA   4 H6   polymer     1 1 N N N 117 
PRD_002568 H38 H38 H 0 1 N N N 55.320 7.721  10.108 -1.565  -7.014 0.320  SIA   4 H7   polymer     1 1 N N N 118 
PRD_002568 H39 H39 H 0 1 N N N 54.987 5.098  8.579  0.140   -4.525 -0.144 SIA   4 H8   polymer     1 1 N N N 119 
PRD_002568 H40 H40 H 0 1 N N N 54.927 4.810  10.987 1.231   -6.424 1.088  SIA   4 H92  polymer     1 1 N N N 120 
PRD_002568 H41 H41 H 0 1 N N N 53.841 6.227  11.188 0.832   -7.494 -0.277 SIA   4 H91  polymer     1 1 N N N 121 
PRD_002568 H42 H42 H 0 0 N N N 57.759 10.754 12.196 -4.342  -9.536 2.047  SIA   4 H111 polymer     1 1 N N N 122 
PRD_002568 H43 H43 H 0 0 N N N 57.902 11.789 10.735 -6.053  -9.095 2.260  SIA   4 H113 polymer     1 1 N N N 123 
PRD_002568 H44 H44 H 0 0 N N N 56.287 11.219 11.277 -5.338  -9.123 0.631  SIA   4 H112 polymer     1 1 N N N 124 
PRD_002568 H45 H45 H 0 1 N N N 56.565 10.578 8.608  -3.903  -7.305 0.009  SIA   4 HN5  polymer     1 1 N N N 125 
PRD_002568 H46 H46 H 0 0 N N N 53.140 8.466  5.320  -4.411  -4.458 -2.937 SIA   4 HO1B polymer     1 1 N N N 126 
PRD_002568 H47 H47 H 0 1 N Y N 58.613 10.445 7.376  -6.786  -4.212 1.280  SIA   4 HO4  polymer     1 1 N N N 127 
PRD_002568 H48 H48 H 0 1 N Y N 57.430 7.048  10.120 -0.864  -4.813 2.080  SIA   4 HO7  polymer     1 1 N N N 128 
PRD_002568 H49 H49 H 0 1 N Y N 52.795 5.813  8.395  -0.663  -6.610 -1.998 SIA   4 HO8  polymer     1 1 N N N 129 
PRD_002568 H50 H50 H 0 1 N Y N 52.683 4.204  11.157 3.017   -6.554 -0.492 SIA   4 HO9  polymer     1 1 N N N 130 
PRD_002568 H51 H51 H 0 1 N N N 57.144 3.260  0.336  3.174   -0.518 -1.204 A1H7V 5 H4   non-polymer 2 2 N N N 131 
PRD_002568 H52 H52 H 0 1 N N N 54.287 3.820  1.071  3.029   2.178  0.223  A1H7V 5 H3   non-polymer 2 2 N N N 132 
PRD_002568 H53 H53 H 0 1 N N N 55.446 3.582  -1.710 4.700   1.276  -2.170 A1H7V 5 H2   non-polymer 2 2 N N N 133 
PRD_002568 H54 H54 H 0 1 N N N 53.716 5.618  -0.248 5.527   2.021  0.673  A1H7V 5 H1   non-polymer 2 2 N N N 134 
PRD_002568 H55 H55 H 0 1 N N N 52.340 5.227  -3.342 7.951   0.328  0.458  A1H7V 5 H20  non-polymer 2 2 N N N 135 
PRD_002568 H56 H56 H 0 1 N N N 52.465 6.976  -2.948 7.914   2.027  0.985  A1H7V 5 H19  non-polymer 2 2 N N N 136 
PRD_002568 H57 H57 H 0 0 N N N 52.007 4.859  -0.881 9.428   0.949  -1.435 A1H7V 5 H603 non-polymer 2 2 N N N 137 
PRD_002568 H58 H58 H 0 0 N N N 51.812 6.639  -0.748 9.391   2.648  -0.907 A1H7V 5 H602 non-polymer 2 2 N N N 138 
PRD_002568 H59 H59 H 0 1 N N N 56.624 5.958  1.253  4.072   0.306  1.595  A1H7V 5 H5   non-polymer 2 2 N N N 139 
PRD_002568 H60 H60 H 0 1 N N N 58.100 6.093  -1.030 3.139   -2.016 1.367  A1H7V 5 H61  non-polymer 2 2 N N N 140 
PRD_002568 H61 H61 H 0 1 N N N 58.231 4.335  -0.683 4.346   -2.339 0.099  A1H7V 5 H62  non-polymer 2 2 N N N 141 
PRD_002568 H62 H62 H 0 1 N N N 55.239 1.666  1.302  2.191   2.821  -1.919 A1H7V 5 HO3  non-polymer 2 2 N N N 142 
PRD_002568 H63 H63 H 0 1 N N N 59.875 5.567  0.288  5.121   -3.007 2.257  A1H7V 5 HO6  non-polymer 2 2 N N N 143 
PRD_002568 H64 H64 H 0 1 N N N ?      ?      ?      10.397  1.996  1.263  A1H7V 5 H7   non-polymer 2 2 N N N 144 
PRD_002568 H65 H65 H 0 1 N N N ?      ?      ?      10.434  0.297  0.735  A1H7V 5 H8   non-polymer 2 2 N N N 145 
PRD_002568 H66 H66 H 0 1 N N N ?      ?      ?      11.911  0.917  -1.157 A1H7V 5 H9   non-polymer 2 2 N N N 146 
PRD_002568 H67 H67 H 0 1 N N N ?      ?      ?      11.873  2.617  -0.629 A1H7V 5 H10  non-polymer 2 2 N N N 147 
PRD_002568 H68 H68 H 0 1 N N N ?      ?      ?      12.879  1.965  1.541  A1H7V 5 H11  non-polymer 2 2 N N N 148 
PRD_002568 H69 H69 H 0 1 N N N ?      ?      ?      12.917  0.266  1.014  A1H7V 5 H12  non-polymer 2 2 N N N 149 
PRD_002568 H70 H70 H 0 1 N N N ?      ?      ?      14.394  0.886  -0.879 A1H7V 5 H13  non-polymer 2 2 N N N 150 
PRD_002568 H71 H71 H 0 1 N N N ?      ?      ?      14.356  2.586  -0.351 A1H7V 5 H14  non-polymer 2 2 N N N 151 
PRD_002568 H72 H72 H 0 1 N N N ?      ?      ?      15.362  1.934  1.819  A1H7V 5 H15  non-polymer 2 2 N N N 152 
PRD_002568 H73 H73 H 0 1 N N N ?      ?      ?      15.400  0.234  1.292  A1H7V 5 H16  non-polymer 2 2 N N N 153 
PRD_002568 H74 H74 H 0 1 N N N ?      ?      ?      16.877  0.855  -0.601 A1H7V 5 H17  non-polymer 2 2 N N N 154 
PRD_002568 H75 H75 H 0 1 N N N 51.749 6.582  -0.673 16.839  2.554  -0.073 A1H7V 5 H18  non-polymer 2 2 N N N 155 
PRD_002568 H76 H76 H 0 1 N N N ?      ?      ?      17.845  1.903  2.097  A1H7V 5 H21  non-polymer 2 2 N N N 156 
PRD_002568 H77 H77 H 0 1 N N N ?      ?      ?      17.883  0.203  1.570  A1H7V 5 H22  non-polymer 2 2 N N N 157 
PRD_002568 H78 H78 H 0 1 N N N ?      ?      ?      19.360  0.824  -0.323 A1H7V 5 H23  non-polymer 2 2 N N N 158 
PRD_002568 H79 H79 H 0 1 N N N ?      ?      ?      19.322  2.523  0.205  A1H7V 5 H24  non-polymer 2 2 N N N 159 
PRD_002568 H80 H80 H 0 1 N N N ?      ?      ?      20.328  1.871  2.375  A1H7V 5 H25  non-polymer 2 2 N N N 160 
PRD_002568 H81 H81 H 0 1 N N N ?      ?      ?      20.365  0.172  1.848  A1H7V 5 H26  non-polymer 2 2 N N N 161 
PRD_002568 H82 H82 H 0 1 N N N ?      ?      ?      21.805  2.492  0.483  A1H7V 5 H27  non-polymer 2 2 N N N 162 
PRD_002568 H83 H83 H 0 1 N N N ?      ?      ?      22.569  1.257  1.512  A1H7V 5 H28  non-polymer 2 2 N N N 163 
PRD_002568 H84 H84 H 0 1 N N N ?      ?      ?      21.842  0.793  -0.045 A1H7V 5 H29  non-polymer 2 2 N N N 164 
# 
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 
PRD_002568 C1  C2  SING N N 1   
PRD_002568 C1  O4  SING N N 2   
PRD_002568 C1  H1  SING N N 3   
PRD_002568 C2  C3  SING N N 4   
PRD_002568 C2  O1  SING N N 5   
PRD_002568 C2  H2  SING N N 6   
PRD_002568 C3  C4  SING N N 7   
PRD_002568 C3  O2  SING N N 8   
PRD_002568 C3  H3  SING N N 9   
PRD_002568 C4  C5  SING N N 10  
PRD_002568 C4  O3  SING N N 11  
PRD_002568 C4  H4  SING N N 12  
PRD_002568 C5  C6  SING N N 13  
PRD_002568 C5  O4  SING N N 14  
PRD_002568 C5  H5  SING N N 15  
PRD_002568 C6  O5  SING N N 16  
PRD_002568 C6  H6  SING N N 17  
PRD_002568 C6  H7  SING N N 18  
PRD_002568 O1  H8  SING N N 19  
PRD_002568 O5  H9  SING N N 20  
PRD_002568 C7  C8  SING N N 21  
PRD_002568 C7  O8  SING N N 22  
PRD_002568 C7  H10 SING N N 23  
PRD_002568 C8  C9  SING N N 24  
PRD_002568 C8  N1  SING N N 25  
PRD_002568 C8  H11 SING N N 26  
PRD_002568 C9  C10 SING N N 27  
PRD_002568 C9  O6  SING N N 28  
PRD_002568 C9  H12 SING N N 29  
PRD_002568 C10 C11 SING N N 30  
PRD_002568 C10 O7  SING N N 31  
PRD_002568 C10 H13 SING N N 32  
PRD_002568 C11 C12 SING N N 33  
PRD_002568 C11 O8  SING N N 34  
PRD_002568 C11 H14 SING N N 35  
PRD_002568 C12 O9  SING N N 36  
PRD_002568 C12 H15 SING N N 37  
PRD_002568 C12 H16 SING N N 38  
PRD_002568 C13 C14 SING N N 39  
PRD_002568 C13 N1  SING N N 40  
PRD_002568 C13 O10 DOUB N N 41  
PRD_002568 C14 H17 SING N N 42  
PRD_002568 C14 H18 SING N N 43  
PRD_002568 C14 H19 SING N N 44  
PRD_002568 N1  H20 SING N N 45  
PRD_002568 O7  H21 SING N N 46  
PRD_002568 O9  H22 SING N N 47  
PRD_002568 O13 C15 SING N N 48  
PRD_002568 C15 C16 SING N N 49  
PRD_002568 C15 H23 SING N N 50  
PRD_002568 C17 C16 SING N N 51  
PRD_002568 C16 F1  SING N N 52  
PRD_002568 C16 H24 SING N N 53  
PRD_002568 C18 C17 SING N N 54  
PRD_002568 C17 O11 SING N N 55  
PRD_002568 C17 H25 SING N N 56  
PRD_002568 O11 H26 SING N N 57  
PRD_002568 C19 C18 SING N N 58  
PRD_002568 O12 C18 SING N N 59  
PRD_002568 C18 H27 SING N N 60  
PRD_002568 O12 H28 SING N N 61  
PRD_002568 C20 C19 SING N N 62  
PRD_002568 C19 O13 SING N N 63  
PRD_002568 C19 H29 SING N N 64  
PRD_002568 O14 C20 SING N N 65  
PRD_002568 C20 H30 SING N N 66  
PRD_002568 C20 H31 SING N N 67  
PRD_002568 O14 H32 SING N N 68  
PRD_002568 C21 C22 SING N N 69  
PRD_002568 C21 O15 DOUB N N 70  
PRD_002568 C21 O16 SING N N 71  
PRD_002568 C22 C23 SING N N 72  
PRD_002568 C22 O18 SING N N 73  
PRD_002568 C23 C24 SING N N 74  
PRD_002568 C23 H33 SING N N 75  
PRD_002568 C23 H34 SING N N 76  
PRD_002568 C24 C25 SING N N 77  
PRD_002568 C24 O17 SING N N 78  
PRD_002568 C24 H35 SING N N 79  
PRD_002568 C25 C26 SING N N 80  
PRD_002568 C25 N2  SING N N 81  
PRD_002568 C25 H36 SING N N 82  
PRD_002568 C26 C27 SING N N 83  
PRD_002568 C26 O18 SING N N 84  
PRD_002568 C26 H37 SING N N 85  
PRD_002568 C27 C28 SING N N 86  
PRD_002568 C27 O19 SING N N 87  
PRD_002568 C27 H38 SING N N 88  
PRD_002568 C28 C29 SING N N 89  
PRD_002568 C28 O20 SING N N 90  
PRD_002568 C28 H39 SING N N 91  
PRD_002568 C29 O21 SING N N 92  
PRD_002568 C29 H40 SING N N 93  
PRD_002568 C29 H41 SING N N 94  
PRD_002568 C30 C31 SING N N 95  
PRD_002568 C30 N2  SING N N 96  
PRD_002568 C30 O22 DOUB N N 97  
PRD_002568 C31 H42 SING N N 98  
PRD_002568 C31 H43 SING N N 99  
PRD_002568 C31 H44 SING N N 100 
PRD_002568 N2  H45 SING N N 101 
PRD_002568 O16 H46 SING N N 102 
PRD_002568 O17 H47 SING N N 103 
PRD_002568 O19 H48 SING N N 104 
PRD_002568 O20 H49 SING N N 105 
PRD_002568 O21 H50 SING N N 106 
PRD_002568 C36 C37 SING N N 107 
PRD_002568 C36 O25 SING N N 108 
PRD_002568 O25 C35 SING N N 109 
PRD_002568 C35 O26 SING N N 110 
PRD_002568 C35 C34 SING N N 111 
PRD_002568 F2  C34 SING N N 112 
PRD_002568 O26 C38 SING N N 113 
PRD_002568 C34 C33 SING N N 114 
PRD_002568 O27 C39 SING N N 115 
PRD_002568 C38 C39 SING N N 116 
PRD_002568 C38 C32 SING N N 117 
PRD_002568 C33 C32 SING N N 118 
PRD_002568 C33 O24 SING N N 119 
PRD_002568 C32 O23 SING N N 120 
PRD_002568 C32 H51 SING N N 121 
PRD_002568 C33 H52 SING N N 122 
PRD_002568 C34 H53 SING N N 123 
PRD_002568 C35 H54 SING N N 124 
PRD_002568 C36 H55 SING N N 125 
PRD_002568 C36 H56 SING N N 126 
PRD_002568 C37 H57 SING N N 127 
PRD_002568 C37 H58 SING N N 128 
PRD_002568 C38 H59 SING N N 129 
PRD_002568 C39 H60 SING N N 130 
PRD_002568 C39 H61 SING N N 131 
PRD_002568 O24 H62 SING N N 132 
PRD_002568 O27 H63 SING N N 133 
PRD_002568 C37 C40 SING N N 134 
PRD_002568 C40 C41 SING N N 135 
PRD_002568 C41 C42 SING N N 136 
PRD_002568 C42 C43 SING N N 137 
PRD_002568 C43 C44 SING N N 138 
PRD_002568 C44 C45 SING N N 139 
PRD_002568 C40 H64 SING N N 140 
PRD_002568 C40 H65 SING N N 141 
PRD_002568 C41 H66 SING N N 142 
PRD_002568 C41 H67 SING N N 143 
PRD_002568 C42 H68 SING N N 144 
PRD_002568 C42 H69 SING N N 145 
PRD_002568 C43 H70 SING N N 146 
PRD_002568 C43 H71 SING N N 147 
PRD_002568 C44 H72 SING N N 148 
PRD_002568 C44 H73 SING N N 149 
PRD_002568 C45 H74 SING N N 150 
PRD_002568 C45 H75 SING N N 151 
PRD_002568 C45 C46 SING N N 152 
PRD_002568 C46 H76 SING N N 153 
PRD_002568 C46 H77 SING N N 154 
PRD_002568 C46 C47 SING N N 155 
PRD_002568 C47 H78 SING N N 156 
PRD_002568 C47 H79 SING N N 157 
PRD_002568 C47 C48 SING N N 158 
PRD_002568 C48 C49 SING N N 159 
PRD_002568 C48 H80 SING N N 160 
PRD_002568 C48 H81 SING N N 161 
PRD_002568 C49 H82 SING N N 162 
PRD_002568 C49 H83 SING N N 163 
PRD_002568 C49 H84 SING N N 164 
PRD_002568 O3  C7  SING N N 165 
PRD_002568 O2  C22 SING N N 166 
PRD_002568 O6  C15 SING N N 167 
PRD_002568 C1  O23 SING N N 168 
# 
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 
PRD_002568 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4F)[C@H]3NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1F"           
PRD_002568 SMILES           CACTVS               3.385 "CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4F)[CH]3NC(C)=O)[CH](O[C]5(C[CH](O)[CH](NC(C)=O)[CH](O5)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH](O)[CH]1F"                                             
PRD_002568 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)F)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)F" 
PRD_002568 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)F)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)F"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002568 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-2-yl]oxy-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3-oxidanyl-oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid" 
# 
