data_NHM
# 
_chem_comp.id                                    NHM 
_chem_comp.name                                  S-(2-OXO)PENTADECYLCOA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H64 N7 O17 P3 S" 
_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                        991.916 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NHM 
_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        2NMT 
_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 
NHM N6A  N6A  N 0 1 N N N 19.965 25.077 76.008 8.578  -1.980 -9.891  N6A  NHM 1   
NHM C6A  C6A  C 0 1 Y N N 19.090 24.250 76.755 7.759  -1.053 -10.512 C6A  NHM 2   
NHM N1A  N1A  N 0 1 Y N N 19.419 23.972 78.000 8.251  -0.203 -11.408 N1A  NHM 3   
NHM C2A  C2A  C 0 1 Y N N 18.624 23.201 78.731 7.478  0.683  -12.006 C2A  NHM 4   
NHM N3A  N3A  N 0 1 Y N N 17.495 22.628 78.388 6.189  0.779  -11.757 N3A  NHM 5   
NHM C4A  C4A  C 0 1 Y N N 17.037 22.865 77.032 5.606  -0.032 -10.880 C4A  NHM 6   
NHM C5A  C5A  C 0 1 Y N N 17.860 23.704 76.177 6.388  -0.990 -10.212 C5A  NHM 7   
NHM N9A  N9A  N 0 1 Y N N 15.950 22.459 76.313 4.330  -0.185 -10.402 N9A  NHM 8   
NHM N7A  N7A  N 0 1 Y N N 17.320 23.853 74.922 5.562  -1.671 -9.382  N7A  NHM 9   
NHM C8A  C8A  C 0 1 Y N N 16.198 23.080 75.118 4.353  -1.201 -9.492  C8A  NHM 10  
NHM CEM  CEM  C 0 1 N N N 24.994 17.313 88.340 5.589  0.348  27.089  CEM  NHM 11  
NHM CAM  CAM  C 0 1 N N N 23.392 18.648 83.969 3.810  0.081  22.428  CAM  NHM 12  
NHM CBM  CBM  C 0 1 N N N 24.444 18.066 84.910 3.578  0.668  23.821  CBM  NHM 13  
NHM CCM  CCM  C 0 1 N N N 23.868 17.232 86.038 4.699  0.215  24.758  CCM  NHM 14  
NHM CDM  CDM  C 0 1 N N N 24.947 16.675 86.959 4.468  0.802  26.152  CDM  NHM 15  
NHM C9M  C9M  C 0 1 N N N 22.919 20.076 84.337 2.689  0.535  21.490  C9M  NHM 16  
NHM C8M  C8M  C 0 1 N N N 21.970 20.675 83.316 2.920  -0.052 20.097  C8M  NHM 17  
NHM C7M  C7M  C 0 1 N N N 22.540 20.597 81.896 1.799  0.401  19.160  C7M  NHM 18  
NHM C6M  C6M  C 0 1 N N N 21.507 20.836 80.781 2.030  -0.186 17.766  C6M  NHM 19  
NHM C2M  C2M  C 0 1 N N N 24.240 24.211 78.677 0.251  -0.453 13.104  C2M  NHM 20  
NHM C3M  C3M  C 0 1 N N N 22.827 23.717 78.439 0.019  0.133  14.498  C3M  NHM 21  
NHM C4M  C4M  C 0 1 N N N 22.638 22.295 78.988 1.140  -0.320 15.435  C4M  NHM 22  
NHM C5M  C5M  C 0 1 N N N 21.636 22.225 80.151 0.909  0.267  16.829  C5M  NHM 23  
NHM C1M  C1M  C 0 1 N N N 24.889 24.684 77.427 -0.853 -0.007 12.181  C1M  NHM 24  
NHM O1M  O1M  O 0 1 N N N 25.377 23.878 76.683 -1.734 0.707  12.595  O1M  NHM 25  
NHM CP   CP   C 0 1 N N N 24.931 26.150 77.064 -0.857 -0.452 10.741  CP   NHM 26  
NHM P3X  P3X  P 0 1 N N N 10.933 21.020 78.584 -0.538 1.114  -13.584 P3X  NHM 27  
NHM O7A  O7A  O 0 1 N N N 9.727  20.063 78.001 -0.842 2.283  -14.648 O7A  NHM 28  
NHM O8A  O8A  O 0 1 N N N 10.575 22.595 78.370 -0.217 -0.254 -14.368 O8A  NHM 29  
NHM O9A  O9A  O 0 1 N N N 11.167 20.777 80.132 -1.719 0.919  -12.714 O9A  NHM 30  
NHM O3X  O3X  O 0 1 N N N 12.253 20.625 77.826 0.729  1.526  -12.682 O3X  NHM 31  
NHM S1   S1   S 0 1 N N N 23.521 26.743 76.082 -2.303 0.246  9.897   S1   NHM 32  
NHM N4   N4   N 0 1 N N N 22.964 24.989 72.582 -2.991 -0.516 5.975   N4   NHM 33  
NHM C5   C5   C 0 1 N N N 22.210 25.374 71.594 -3.872 -0.236 4.995   C5   NHM 34  
NHM O5   O5   O 0 1 N N N 21.183 26.003 71.746 -4.829 0.471  5.224   O5   NHM 35  
NHM C6   C6   C 0 1 N N N 22.712 24.986 70.181 -3.667 -0.802 3.613   C6   NHM 36  
NHM C7   C7   C 0 1 N N N 21.626 24.942 69.061 -4.800 -0.334 2.697   C7   NHM 37  
NHM N8   N8   N 0 1 N N N 20.428 24.352 69.570 -4.601 -0.884 1.354   N8   NHM 38  
NHM C9   C9   C 0 1 N N N 20.259 23.066 69.679 -5.482 -0.603 0.374   C9   NHM 39  
NHM O9   O9   O 0 1 N N N 21.093 22.201 69.352 -6.487 0.026  0.624   O9   NHM 40  
NHM C13  C13  C 0 1 N N N 19.536 23.248 72.731 -4.363 1.223  -1.518  C13  NHM 41  
NHM C11  C11  C 0 1 N N N 19.036 22.141 71.773 -4.059 -0.272 -1.629  C11  NHM 42  
NHM C14  C14  C 0 1 N N N 19.990 20.922 71.890 -2.773 -0.589 -0.864  C14  NHM 43  
NHM C12  C12  C 0 1 N N N 17.638 21.723 72.214 -3.883 -0.649 -3.102  C12  NHM 44  
NHM P1A  P1A  P 0 1 N N S 14.362 18.949 72.299 -1.396 -0.027 -7.426  P1A  NHM 45  
NHM O2A  O2A  O 0 1 N N N 12.987 18.388 71.657 -1.142 -1.484 -7.465  O2A  NHM 46  
NHM O1A  O1A  O 0 1 N N N 15.609 17.963 71.958 -2.794 0.294  -8.157  O1A  NHM 47  
NHM O3A  O3A  O 0 1 N N N 14.597 20.425 71.726 -1.466 0.464  -5.894  O3A  NHM 48  
NHM O5X  O5X  O 0 1 N N N 14.162 19.054 73.860 -0.203 0.745  -8.183  O5X  NHM 49  
NHM C4X  C4X  C 0 1 N N R 13.410 19.963 75.849 0.923  0.967  -10.309 C4X  NHM 50  
NHM O4X  O4X  O 0 1 N N N 14.776 20.247 76.276 2.197  0.657  -9.721  O4X  NHM 51  
NHM C1X  C1X  C 0 1 N N R 14.835 21.618 76.752 3.155  0.593  -10.800 C1X  NHM 52  
NHM C2X  C2X  C 0 1 N N R 13.440 22.244 76.481 2.377  -0.123 -11.932 C2X  NHM 53  
NHM O2X  O2X  O 0 1 N N N 13.127 23.241 77.456 2.914  0.214  -13.213 O2X  NHM 54  
NHM C3X  C3X  C 0 1 N N S 12.548 21.036 76.517 0.948  0.454  -11.762 C3X  NHM 55  
NHM C5X  C5X  C 0 1 N N N 13.280 19.991 74.361 -0.193 0.269  -9.530  C5X  NHM 56  
NHM P2A  P2A  P 0 1 N N R 15.732 20.700 70.678 -2.673 -0.345 -5.201  P2A  NHM 57  
NHM O4A  O4A  O 0 1 N N N 15.510 22.157 70.096 -2.400 -1.797 -5.275  O4A  NHM 58  
NHM O5A  O5A  O 0 1 N N N 15.696 19.620 69.518 -4.049 -0.017 -5.969  O5A  NHM 59  
NHM O6A  O6A  O 0 1 N N N 17.138 20.627 71.431 -2.801 0.099  -3.659  O6A  NHM 60  
NHM C10  C10  C 0 1 N N S 18.937 22.677 70.299 -5.218 -1.073 -1.033  C10  NHM 61  
NHM O10  O10  O 0 1 N N N 18.395 21.714 69.431 -6.390 -0.880 -1.827  O10  NHM 62  
NHM C3   C3   C 0 1 N N N 22.688 25.274 73.973 -3.190 0.033  7.318   C3   NHM 63  
NHM C2   C2   C 0 1 N N N 23.898 26.026 74.496 -2.057 -0.434 8.234   C2   NHM 64  
NHM HN61 1HN6 H 0 0 N N N 19.710 25.292 75.044 8.207  -2.595 -9.239  HN61 NHM 65  
NHM HN62 2HN6 H 0 0 N N N 20.902 24.675 76.025 9.523  -2.013 -10.106 HN62 NHM 66  
NHM H2A  H2A  H 0 1 N N N 18.946 23.009 79.768 7.919  1.355  -12.727 H2A  NHM 67  
NHM H8A  H8A  H 0 1 N N N 15.476 22.954 74.293 3.496  -1.561 -8.943  H8A  NHM 68  
NHM HEM1 1HEM H 0 0 N N N 25.783 16.905 89.013 5.424  0.767  28.082  HEM1 NHM 69  
NHM HEM2 2HEM H 0 0 N N N 25.093 18.420 88.251 5.594  -0.739 27.150  HEM2 NHM 70  
NHM HEM3 3HEM H 0 0 N N N 23.994 17.248 88.830 6.548  0.695  26.703  HEM3 NHM 71  
NHM HAM1 1HAM H 0 0 N N N 23.755 18.619 82.915 4.768  0.427  22.042  HAM1 NHM 72  
NHM HAM2 2HAM H 0 0 N N N 22.519 17.958 83.889 3.814  -1.007 22.488  HAM2 NHM 73  
NHM HBM1 1HBM H 0 0 N N N 25.200 17.480 84.337 2.620  0.322  24.207  HBM1 NHM 74  
NHM HBM2 2HBM H 0 0 N N N 25.097 18.873 85.314 3.574  1.757  23.761  HBM2 NHM 75  
NHM HCM1 1HCM H 0 0 N N N 23.105 17.806 86.613 5.658  0.561  24.373  HCM1 NHM 76  
NHM HCM2 2HCM H 0 0 N N N 23.216 16.417 85.643 4.704  -0.873 24.819  HCM2 NHM 77  
NHM HDM1 1HDM H 0 0 N N N 25.946 16.739 86.468 3.510  0.456  26.538  HDM1 NHM 78  
NHM HDM2 2HDM H 0 0 N N N 24.847 15.568 87.047 4.464  1.890  26.091  HDM2 NHM 79  
NHM H9M1 1H9M H 0 0 N N N 22.466 20.093 85.356 1.730  0.188  21.876  H9M1 NHM 80  
NHM H9M2 2H9M H 0 0 N N N 23.790 20.749 84.510 2.684  1.623  21.430  H9M2 NHM 81  
NHM H8M1 1H8M H 0 0 N N N 20.960 20.204 83.374 3.879  0.294  19.711  H8M1 NHM 82  
NHM H8M2 2H8M H 0 0 N N N 21.691 21.720 83.584 2.925  -1.140 20.157  H8M2 NHM 83  
NHM H7M1 1H7M H 0 0 N N N 23.401 21.296 81.784 0.840  0.054  19.545  H7M1 NHM 84  
NHM H7M2 2H7M H 0 0 N N N 23.062 19.624 81.739 1.794  1.489  19.099  H7M2 NHM 85  
NHM H6M1 1H6M H 0 0 N N N 21.561 20.036 80.005 2.989  0.160  17.380  H6M1 NHM 86  
NHM H6M2 2H6M H 0 0 N N N 20.470 20.657 81.149 2.035  -1.274 17.827  H6M2 NHM 87  
NHM H2M1 1H2M H 0 0 N N N 24.264 24.998 79.466 1.209  -0.107 12.718  H2M1 NHM 88  
NHM H2M2 2H2M H 0 0 N N N 24.858 23.433 79.182 0.255  -1.542 13.165  H2M2 NHM 89  
NHM H3M1 1H3M H 0 0 N N N 22.070 24.421 78.855 -0.938 -0.212 14.884  H3M1 NHM 90  
NHM H3M2 2H3M H 0 0 N N N 22.545 23.782 77.362 0.015  1.221  14.437  H3M2 NHM 91  
NHM H4M1 1H4M H 0 0 N N N 22.350 21.589 78.173 2.099  0.026  15.049  H4M1 NHM 92  
NHM H4M2 2H4M H 0 0 N N N 23.617 21.848 79.280 1.145  -1.408 15.496  H4M2 NHM 93  
NHM H5M1 1H5M H 0 0 N N N 20.637 22.603 79.830 -0.049 -0.079 17.215  H5M1 NHM 94  
NHM H5M2 2H5M H 0 0 N N N 21.884 22.985 80.927 0.904  1.355  16.768  H5M2 NHM 95  
NHM HP1  1HP  H 0 1 N N N 25.046 26.770 77.983 0.051  -0.105 10.251  HP1  NHM 96  
NHM HP2  2HP  H 0 1 N N N 25.888 26.389 76.545 -0.902 -1.540 10.697  HP2  NHM 97  
NHM HO7A AHO7 H 0 0 N N N 9.935  19.144 78.125 -1.607 1.997  -15.166 HO7A NHM 98  
NHM HO8A AHO8 H 0 0 N N N 11.270 23.147 78.706 0.556  -0.084 -14.921 HO8A NHM 99  
NHM HN4  HN4  H 0 1 N N N 23.776 24.460 72.264 -2.225 -1.083 5.792   HN4  NHM 100 
NHM H61  1H6  H 0 1 N N N 23.544 25.661 69.875 -2.712 -0.456 3.217   H61  NHM 101 
NHM H62  2H6  H 0 1 N N N 23.251 24.011 70.224 -3.667 -1.891 3.663   H62  NHM 102 
NHM H71  1H7  H 0 1 N N N 21.441 25.947 68.616 -5.754 -0.680 3.094   H71  NHM 103 
NHM H72  2H7  H 0 1 N N N 21.991 24.424 68.143 -4.800 0.754  2.647   H72  NHM 104 
NHM HN8  HN8  H 0 1 N N N 19.623 24.896 69.882 -3.835 -1.450 1.171   HN8  NHM 105 
NHM H131 1H13 H 0 0 N N N 18.850 24.123 72.647 -5.279 1.449  -2.063  H131 NHM 106 
NHM H132 2H13 H 0 0 N N N 19.644 22.888 73.780 -4.488 1.491  -0.469  H132 NHM 107 
NHM H133 3H13 H 0 0 N N N 20.602 23.520 72.551 -3.537 1.794  -1.943  H133 NHM 108 
NHM H141 1H14 H 0 0 N N N 19.629 20.124 71.199 -2.617 -1.668 -0.846  H141 NHM 109 
NHM H142 2H14 H 0 0 N N N 21.056 21.194 71.710 -1.928 -0.109 -1.359  H142 NHM 110 
NHM H143 3H14 H 0 0 N N N 20.098 20.562 72.939 -2.856 -0.217 0.156   H143 NHM 111 
NHM H121 1H12 H 0 0 N N N 17.608 21.490 73.304 -3.667 -1.714 -3.181  H121 NHM 112 
NHM H122 2H12 H 0 0 N N N 16.932 22.586 72.201 -4.800 -0.423 -3.647  H122 NHM 113 
NHM HO1A AHO1 H 0 0 N N N 16.416 18.292 72.335 -2.920 1.252  -8.109  HO1A NHM 114 
NHM H4X  H4X  H 0 1 N N N 13.089 18.937 76.148 0.763  2.045  -10.300 H4X  NHM 115 
NHM H1X  H1X  H 0 1 N N N 15.075 21.572 77.839 3.449  1.596  -11.111 H1X  NHM 116 
NHM H2X  H2X  H 0 1 N N N 13.346 22.800 75.519 2.382  -1.203 -11.783 H2X  NHM 117 
NHM HO2X XHO2 H 0 0 N N N 12.273 23.624 77.290 3.832  -0.090 -13.221 HO2X NHM 118 
NHM H3X  H3X  H 0 1 N N N 11.565 21.233 76.027 0.201  -0.326 -11.904 H3X  NHM 119 
NHM H5X1 1H5X H 0 0 N N N 13.428 21.007 73.927 -0.020 -0.807 -9.534  H5X1 NHM 120 
NHM H5X2 2H5X H 0 0 N N N 12.232 19.838 74.010 -1.153 0.484  -10.000 H5X2 NHM 121 
NHM HO5A AHO5 H 0 0 N N N 16.383 19.786 68.883 -4.190 0.936  -5.898  HO5A NHM 122 
NHM H10  H10  H 0 1 N N N 18.289 23.578 70.404 -4.959 -2.132 -1.020  H10  NHM 123 
NHM HOA  HOA  H 0 1 N N N 17.563 21.469 69.820 -6.584 0.067  -1.812  HOA  NHM 124 
NHM H31  1H3  H 0 1 N N N 21.725 25.814 74.133 -4.144 -0.312 7.715   H31  NHM 125 
NHM H32  2H3  H 0 1 N N N 22.435 24.367 74.570 -3.190 1.122  7.269   H32  NHM 126 
NHM H21  1H2  H 0 1 N N N 24.266 26.786 73.768 -1.102 -0.088 7.838   H21  NHM 127 
NHM H22  2H2  H 0 1 N N N 24.808 25.383 74.531 -2.056 -1.523 8.284   H22  NHM 128 
# 
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 
NHM N6A C6A  SING N N 1   
NHM N6A HN61 SING N N 2   
NHM N6A HN62 SING N N 3   
NHM C6A N1A  DOUB Y N 4   
NHM C6A C5A  SING Y N 5   
NHM N1A C2A  SING Y N 6   
NHM C2A N3A  DOUB Y N 7   
NHM C2A H2A  SING N N 8   
NHM N3A C4A  SING Y N 9   
NHM C4A C5A  DOUB Y N 10  
NHM C4A N9A  SING Y N 11  
NHM C5A N7A  SING Y N 12  
NHM N9A C8A  SING Y N 13  
NHM N9A C1X  SING N N 14  
NHM N7A C8A  DOUB Y N 15  
NHM C8A H8A  SING N N 16  
NHM CEM CDM  SING N N 17  
NHM CEM HEM1 SING N N 18  
NHM CEM HEM2 SING N N 19  
NHM CEM HEM3 SING N N 20  
NHM CAM CBM  SING N N 21  
NHM CAM C9M  SING N N 22  
NHM CAM HAM1 SING N N 23  
NHM CAM HAM2 SING N N 24  
NHM CBM CCM  SING N N 25  
NHM CBM HBM1 SING N N 26  
NHM CBM HBM2 SING N N 27  
NHM CCM CDM  SING N N 28  
NHM CCM HCM1 SING N N 29  
NHM CCM HCM2 SING N N 30  
NHM CDM HDM1 SING N N 31  
NHM CDM HDM2 SING N N 32  
NHM C9M C8M  SING N N 33  
NHM C9M H9M1 SING N N 34  
NHM C9M H9M2 SING N N 35  
NHM C8M C7M  SING N N 36  
NHM C8M H8M1 SING N N 37  
NHM C8M H8M2 SING N N 38  
NHM C7M C6M  SING N N 39  
NHM C7M H7M1 SING N N 40  
NHM C7M H7M2 SING N N 41  
NHM C6M C5M  SING N N 42  
NHM C6M H6M1 SING N N 43  
NHM C6M H6M2 SING N N 44  
NHM C2M C3M  SING N N 45  
NHM C2M C1M  SING N N 46  
NHM C2M H2M1 SING N N 47  
NHM C2M H2M2 SING N N 48  
NHM C3M C4M  SING N N 49  
NHM C3M H3M1 SING N N 50  
NHM C3M H3M2 SING N N 51  
NHM C4M C5M  SING N N 52  
NHM C4M H4M1 SING N N 53  
NHM C4M H4M2 SING N N 54  
NHM C5M H5M1 SING N N 55  
NHM C5M H5M2 SING N N 56  
NHM C1M O1M  DOUB N N 57  
NHM C1M CP   SING N N 58  
NHM CP  S1   SING N N 59  
NHM CP  HP1  SING N N 60  
NHM CP  HP2  SING N N 61  
NHM P3X O7A  SING N N 62  
NHM P3X O8A  SING N N 63  
NHM P3X O9A  DOUB N N 64  
NHM P3X O3X  SING N N 65  
NHM O7A HO7A SING N N 66  
NHM O8A HO8A SING N N 67  
NHM O3X C3X  SING N N 68  
NHM S1  C2   SING N N 69  
NHM N4  C5   SING N N 70  
NHM N4  C3   SING N N 71  
NHM N4  HN4  SING N N 72  
NHM C5  O5   DOUB N N 73  
NHM C5  C6   SING N N 74  
NHM C6  C7   SING N N 75  
NHM C6  H61  SING N N 76  
NHM C6  H62  SING N N 77  
NHM C7  N8   SING N N 78  
NHM C7  H71  SING N N 79  
NHM C7  H72  SING N N 80  
NHM N8  C9   SING N N 81  
NHM N8  HN8  SING N N 82  
NHM C9  O9   DOUB N N 83  
NHM C9  C10  SING N N 84  
NHM C13 C11  SING N N 85  
NHM C13 H131 SING N N 86  
NHM C13 H132 SING N N 87  
NHM C13 H133 SING N N 88  
NHM C11 C14  SING N N 89  
NHM C11 C12  SING N N 90  
NHM C11 C10  SING N N 91  
NHM C14 H141 SING N N 92  
NHM C14 H142 SING N N 93  
NHM C14 H143 SING N N 94  
NHM C12 O6A  SING N N 95  
NHM C12 H121 SING N N 96  
NHM C12 H122 SING N N 97  
NHM P1A O2A  DOUB N N 98  
NHM P1A O1A  SING N N 99  
NHM P1A O3A  SING N N 100 
NHM P1A O5X  SING N N 101 
NHM O1A HO1A SING N N 102 
NHM O3A P2A  SING N N 103 
NHM O5X C5X  SING N N 104 
NHM C4X O4X  SING N N 105 
NHM C4X C3X  SING N N 106 
NHM C4X C5X  SING N N 107 
NHM C4X H4X  SING N N 108 
NHM O4X C1X  SING N N 109 
NHM C1X C2X  SING N N 110 
NHM C1X H1X  SING N N 111 
NHM C2X O2X  SING N N 112 
NHM C2X C3X  SING N N 113 
NHM C2X H2X  SING N N 114 
NHM O2X HO2X SING N N 115 
NHM C3X H3X  SING N N 116 
NHM C5X H5X1 SING N N 117 
NHM C5X H5X2 SING N N 118 
NHM P2A O4A  DOUB N N 119 
NHM P2A O5A  SING N N 120 
NHM P2A O6A  SING N N 121 
NHM O5A HO5A SING N N 122 
NHM C10 O10  SING N N 123 
NHM C10 H10  SING N N 124 
NHM O10 HOA  SING N N 125 
NHM C3  C2   SING N N 126 
NHM C3  H31  SING N N 127 
NHM C3  H32  SING N N 128 
NHM C2  H21  SING N N 129 
NHM C2  H22  SING N N 130 
# 
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 
NHM SMILES           ACDLabs              10.04 O=C(CCCCCCCCCCCCC)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 
NHM InChI            InChI                1.02b 
;InChI=1/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31-,35-/m1/s1/f/h38-39,49-50,52,54H,37H2
;
NHM InChIKey         InChI                1.02b JKWHUJMJVNMKEF-MPXKXWNBDQ 
NHM SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 
NHM SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 
NHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O 
NHM SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=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 
NHM "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopentadecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)" 
NHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butoxy]phosphoryl] hydrogen phosphate"                     
# 
