data_NHW
# 
_chem_comp.id                                    NHW 
_chem_comp.name                                  2-oxopentadecyl-CoA 
_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                     2012-07-09 
_chem_comp.pdbx_modified_date                    2012-07-13 
_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                     NHW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4A95 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NHW S1   S1   S 0 1 N N N 33.077 42.274 66.916 9.466   1.562  -0.890 S1   NHW 1   
NHW C2   C2   C 0 1 N N N 33.103 44.052 67.485 8.060   2.187  0.070  C2   NHW 2   
NHW C3   C3   C 0 1 N N N 34.548 44.486 67.776 6.892   2.486  -0.872 C3   NHW 3   
NHW N4   N4   N 0 1 N N N 34.500 45.874 68.298 5.756   2.991  -0.096 N4   NHW 4   
NHW C5   C5   C 0 1 N N N 34.346 46.894 67.495 4.609   3.323  -0.720 C5   NHW 5   
NHW O5   O5   O 0 1 N N N 34.242 46.773 66.265 4.516   3.204  -1.923 O5   NHW 6   
NHW C6   C6   C 0 1 N N N 34.348 48.158 68.329 3.441   3.843  0.078  C6   NHW 7   
NHW C7   C7   C 0 1 N N N 34.739 49.429 67.433 2.272   4.142  -0.864 C7   NHW 8   
NHW N8   N8   N 0 1 N N N 36.149 49.238 67.045 1.137   4.647  -0.089 N8   NHW 9   
NHW C9   C9   C 0 1 N N N 37.197 49.185 67.876 -0.011  4.979  -0.712 C9   NHW 10  
NHW O9   O9   O 0 1 N N N 37.057 49.325 69.099 -0.074  4.948  -1.923 O9   NHW 11  
NHW CP   CP   C 0 1 N N N 32.559 41.450 68.447 10.730  1.270  0.379  CP   NHW 12  
NHW C10  C10  C 0 1 N N R 38.539 48.910 67.261 -1.216  5.388  0.095  C10  NHW 13  
NHW O10  O10  O 0 1 N N N 38.502 49.170 65.861 -0.827  5.611  1.452  O10  NHW 14  
NHW C11  C11  C 0 1 N N N 38.980 47.455 67.491 -2.267  4.278  0.042  C11  NHW 15  
NHW C12  C12  C 0 1 N N N 40.237 47.256 66.708 -3.425  4.626  0.978  C12  NHW 16  
NHW C13  C13  C 0 1 N N N 37.930 46.483 66.898 -2.791  4.140  -1.389 C13  NHW 17  
NHW C14  C14  C 0 1 N N N 39.254 47.276 68.999 -1.635  2.956  0.482  C14  NHW 18  
NHW N1A  N1A  N 0 1 Y N N 38.081 41.041 65.970 -10.002 -8.332 0.314  N1A  NHW 19  
NHW O1A  O1A  O 0 1 N N N 44.574 47.837 67.635 -9.052  3.221  1.143  O1A  NHW 20  
NHW P1A  P1A  P 0 1 N N N 44.594 47.714 66.154 -8.257  2.039  1.545  P1A  NHW 21  
NHW C1M  C1M  C 0 1 N N N 33.808 41.139 69.325 11.981  0.740  -0.272 C1M  NHW 22  
NHW O1M  O1M  O 0 1 N N N 34.131 41.880 70.260 12.017  0.575  -1.467 O1M  NHW 23  
NHW C1X  C1X  C 0 1 N N R 42.394 43.109 64.111 -9.989  -3.183 -0.368 C1X  NHW 24  
NHW C2A  C2A  C 0 1 Y N N 39.330 40.594 65.974 -10.328 -7.641 -0.763 C2A  NHW 25  
NHW O2A  O2A  O 0 1 N N N 45.636 48.463 65.404 -8.581  1.672  3.079  O2A  NHW 26  
NHW P2A  P2A  P 0 1 N N N 42.033 49.071 66.159 -5.765  3.625  1.792  P2A  NHW 27  
NHW C2M  C2M  C 0 1 N N N 34.626 39.887 68.973 13.188  0.414  0.571  C2M  NHW 28  
NHW C2X  C2X  C 0 1 N N R 42.805 43.658 62.738 -11.486 -2.785 -0.344 C2X  NHW 29  
NHW O2X  O2X  O 0 1 N N N 42.436 42.704 61.717 -12.240 -3.579 -1.262 O2X  NHW 30  
NHW N3A  N3A  N 0 1 Y N N 40.369 41.230 65.454 -10.280 -6.326 -0.801 N3A  NHW 31  
NHW O3A  O3A  O 0 1 N N N 43.192 48.101 65.520 -6.689  2.368  1.391  O3A  NHW 32  
NHW C3M  C3M  C 0 1 N N N 36.137 40.150 69.331 14.313  -0.103 -0.328 C3M  NHW 33  
NHW C3X  C3X  C 0 1 N N S 44.303 43.770 62.977 -11.437 -1.307 -0.804 C3X  NHW 34  
NHW O3X  O3X  O 0 1 N N N 45.003 42.577 62.963 -11.725 -1.208 -2.200 O3X  NHW 35  
NHW P3X  P3X  P 0 1 N N N 45.704 42.105 61.527 -12.946 -0.335 -2.783 P3X  NHW 36  
NHW C4A  C4A  C 0 1 Y N N 40.155 42.436 64.911 -9.893  -5.632 0.264  C4A  NHW 37  
NHW O4A  O4A  O 0 1 N N N 41.205 49.269 64.953 -5.407  3.549  3.359  O4A  NHW 38  
NHW C4M  C4M  C 0 1 N N N 36.995 38.942 68.982 15.538  -0.433 0.527  C4M  NHW 39  
NHW C4X  C4X  C 0 1 N N R 44.397 44.284 64.433 -9.986  -0.872 -0.520 C4X  NHW 40  
NHW O4X  O4X  O 0 1 N N N 43.126 43.984 65.007 -9.316  -1.990 0.087  O4X  NHW 41  
NHW C5A  C5A  C 0 1 Y N N 38.862 42.981 64.904 -9.535  -6.321 1.436  C5A  NHW 42  
NHW O5A  O5A  O 0 1 N N N 42.609 50.154 66.923 -6.494  4.882  1.512  O5A  NHW 43  
NHW C5M  C5M  C 0 1 N N N 38.533 39.167 69.215 16.663  -0.950 -0.372 C5M  NHW 44  
NHW C5X  C5X  C 0 1 N N N 44.450 45.812 64.429 -9.979  0.321  0.437  C5X  NHW 45  
NHW O5X  O5X  O 0 1 N N N 44.699 46.172 65.783 -8.639  0.791  0.603  O5X  NHW 46  
NHW C6A  C6A  C 0 1 Y N N 37.802 42.250 65.438 -9.603  -7.725 1.427  C6A  NHW 47  
NHW N6A  N6A  N 0 1 N N N 36.528 42.691 65.440 -9.264  -8.457 2.551  N6A  NHW 48  
NHW O6A  O6A  O 0 1 N N N 41.248 48.143 67.194 -4.407  3.589  0.929  O6A  NHW 49  
NHW C6M  C6M  C 0 1 N N N 39.274 37.868 68.867 17.888  -1.280 0.483  C6M  NHW 50  
NHW N7A  N7A  N 0 1 Y N N 38.940 44.195 64.284 -9.186  -5.390 2.355  N7A  NHW 51  
NHW O7A  O7A  O 0 1 N N N 46.140 40.651 61.641 -12.892 -0.345 -4.392 O7A  NHW 52  
NHW C7M  C7M  C 0 1 N N N 39.084 36.784 69.965 19.013  -1.797 -0.416 C7M  NHW 53  
NHW C8A  C8A  C 0 1 Y N N 40.221 44.392 63.922 -9.303  -4.202 1.836  C8A  NHW 54  
NHW O8A  O8A  O 0 1 N N N 44.788 42.335 60.288 -14.342 -0.967 -2.288 O8A  NHW 55  
NHW C8M  C8M  C 0 1 N N N 39.917 35.538 69.534 20.238  -2.128 0.439  C8M  NHW 56  
NHW N9A  N9A  N 0 1 Y N N 40.959 43.328 64.303 -9.737  -4.299 0.547  N9A  NHW 57  
NHW O9A  O9A  O 0 1 N N N 46.959 42.923 61.266 -12.834 1.058  -2.294 O9A  NHW 58  
NHW C9M  C9M  C 0 1 N N N 39.847 34.422 70.622 21.363  -2.645 -0.460 C9M  NHW 59  
NHW CAM  CAM  C 0 1 N N N 40.499 34.879 71.936 22.588  -2.975 0.396  CAM  NHW 60  
NHW CBM  CBM  C 0 1 N N N 40.520 33.788 72.989 23.713  -3.492 -0.503 CBM  NHW 61  
NHW CCM  CCM  C 0 1 N N N 41.053 32.396 72.633 24.938  -3.822 0.352  CCM  NHW 62  
NHW CDM  CDM  C 0 1 N N N 40.995 31.509 73.900 26.063  -4.339 -0.547 CDM  NHW 63  
NHW CEM  CEM  C 0 1 N N N 41.524 30.126 73.465 27.288  -4.669 0.308  CEM  NHW 64  
NHW H2   H2   H 0 1 N N N 32.681 44.693 66.697 7.756   1.437  0.800  H2   NHW 65  
NHW H2A  H2A  H 0 1 N N N 32.501 44.151 68.400 8.352   3.101  0.588  H2A  NHW 66  
NHW H3   H3   H 0 1 N N N 34.997 43.818 68.526 7.196   3.237  -1.602 H3   NHW 67  
NHW H3A  H3A  H 0 1 N N N 35.144 44.453 66.852 6.600   1.573  -1.390 H3A  NHW 68  
NHW HN4  HN4  H 0 1 N N N 34.587 46.032 69.282 5.831   3.087  0.866  HN4  NHW 69  
NHW H6   H6   H 0 1 N N N 33.345 48.311 68.755 3.136   3.093  0.808  H6   NHW 70  
NHW H6A  H6A  H 0 1 N N N 35.080 48.052 69.143 3.732   4.756  0.596  H6A  NHW 71  
NHW H7   H7   H 0 1 N N N 34.100 49.477 66.539 2.577   4.892  -1.594 H7   NHW 72  
NHW H7A  H7A  H 0 1 N N N 34.625 50.356 68.015 1.981   3.228  -1.382 H7A  NHW 73  
NHW HN8  HN8  H 0 1 N N N 36.340 49.139 66.068 1.211   4.743  0.874  HN8  NHW 74  
NHW HP   HP   H 0 1 N N N 31.876 42.108 69.003 10.954  2.207  0.889  HP   NHW 75  
NHW HPA  HPA  H 0 1 N N N 32.043 40.511 68.200 10.358  0.543  1.100  HPA  NHW 76  
NHW H10  H10  H 0 1 N N N 39.281 49.569 67.736 -1.636  6.305  -0.319 H10  NHW 77  
NHW HO10 HO10 H 0 0 N N N 39.355 48.993 65.483 -0.444  4.836  1.884  HO10 NHW 78  
NHW H12  H12  H 0 1 N N N 40.577 46.216 66.820 -3.052  4.724  1.997  H12  NHW 79  
NHW H12A H12A H 0 0 N N N 40.044 47.467 65.646 -3.876  5.568  0.664  H12A NHW 80  
NHW H13  H13  H 0 1 N N N 38.254 45.445 67.067 -1.982  3.816  -2.043 H13  NHW 81  
NHW H13A H13A H 0 0 N N N 36.959 46.649 67.388 -3.595  3.403  -1.412 H13A NHW 82  
NHW H13B H13B H 0 0 N N N 37.831 46.665 65.818 -3.171  5.102  -1.731 H13B NHW 83  
NHW H14  H14  H 0 1 N N N 39.572 46.241 69.194 -1.261  3.054  1.502  H14  NHW 84  
NHW H14A H14A H 0 0 N N N 40.049 47.969 69.312 -2.383  2.164  0.444  H14A NHW 85  
NHW H14B H14B H 0 0 N N N 38.336 47.490 69.566 -0.809  2.707  -0.185 H14B NHW 86  
NHW H1X  H1X  H 0 1 N N N 42.678 42.052 64.223 -9.676  -3.438 -1.381 H1X  NHW 87  
NHW H2AA H2AA H 0 0 N N N 39.514 39.636 66.438 -10.646 -8.175 -1.647 H2AA NHW 88  
NHW H2M  H2M  H 0 1 N N N 34.254 39.028 69.550 13.521  1.313  1.090  H2M  NHW 89  
NHW H2MA H2MA H 0 0 N N N 34.532 39.675 67.898 12.926  -0.351 1.301  H2MA NHW 90  
NHW H2X  H2X  H 0 1 N N N 42.358 44.648 62.563 -11.894 -2.866 0.663  H2X  NHW 91  
NHW HO2X HO2X H 0 0 N N N 42.688 43.039 60.864 -12.226 -4.526 -1.067 HO2X NHW 92  
NHW H3M  H3M  H 0 1 N N N 36.495 41.022 68.764 13.979  -1.001 -0.847 H3M  NHW 93  
NHW H3MA H3MA H 0 0 N N N 36.222 40.353 70.409 14.575  0.663  -1.059 H3MA NHW 94  
NHW H3X  H3X  H 0 1 N N N 44.739 44.513 62.293 -12.138 -0.705 -0.226 H3X  NHW 95  
NHW H4M  H4M  H 0 1 N N N 36.670 38.095 69.604 15.872  0.466  1.046  H4M  NHW 96  
NHW H4MA H4MA H 0 0 N N N 36.837 38.699 67.921 15.276  -1.198 1.257  H4MA NHW 97  
NHW H4X  H4X  H 0 1 N N N 45.246 43.839 64.972 -9.490  -0.605 -1.453 H4X  NHW 98  
NHW H5M  H5M  H 0 1 N N N 38.891 39.983 68.569 16.329  -1.849 -0.891 H5M  NHW 99  
NHW H5MA H5MA H 0 0 N N N 38.715 39.427 70.268 16.925  -0.185 -1.102 H5MA NHW 100 
NHW H5X  H5X  H 0 1 N N N 45.261 46.170 63.778 -10.595 1.120  0.026  H5X  NHW 101 
NHW H5XA H5XA H 0 0 N N N 43.493 46.232 64.086 -10.378 0.014  1.404  H5XA NHW 102 
NHW HN6A HN6A H 0 0 N N N 35.938 42.005 65.867 -9.315  -9.425 2.532  HN6A NHW 103 
NHW HN6B HN6B H 0 0 N N N 36.472 43.546 65.956 -8.975  -8.002 3.357  HN6B NHW 104 
NHW H6M  H6M  H 0 1 N N N 38.886 37.481 67.913 18.222  -0.382 1.002  H6M  NHW 105 
NHW H6MA H6MA H 0 0 N N N 40.347 38.087 68.764 17.626  -2.046 1.214  H6MA NHW 106 
NHW H7M  H7M  H 0 1 N N N 39.444 37.161 70.933 18.679  -2.696 -0.935 H7M  NHW 107 
NHW H7MA H7MA H 0 0 N N N 38.021 36.515 70.049 19.275  -1.032 -1.146 H7MA NHW 108 
NHW H8A  H8A  H 0 1 N N N 40.599 45.263 63.408 -9.089  -3.277 2.350  H8A  NHW 109 
NHW H8M  H8M  H 0 1 N N N 39.516 35.145 68.588 20.572  -1.229 0.958  H8M  NHW 110 
NHW H8MA H8MA H 0 0 N N N 40.966 35.837 69.391 19.976  -2.893 1.170  H8MA NHW 111 
NHW H9M  H9M  H 0 1 N N N 38.792 34.174 70.813 21.029  -3.543 -0.979 H9M  NHW 112 
NHW H9MA H9MA H 0 0 N N N 40.373 33.529 70.253 21.625  -1.879 -1.190 H9MA NHW 113 
NHW HAM  HAM  H 0 1 N N N 41.534 35.186 71.727 22.922  -2.076 0.914  HAM  NHW 114 
NHW HAMA HAMA H 0 0 N N N 39.934 35.737 72.329 22.326  -3.740 1.126  HAMA NHW 115 
NHW HBM  HBM  H 0 1 N N N 41.134 34.161 73.822 23.379  -4.391 -1.022 HBM  NHW 116 
NHW HBMA HBMA H 0 0 N N N 39.483 33.654 73.330 23.975  -2.727 -1.234 HBMA NHW 117 
NHW HCM  HCM  H 0 1 N N N 40.432 31.952 71.841 25.272  -2.924 0.871  HCM  NHW 118 
NHW HCMA HCMA H 0 0 N N N 42.093 32.475 72.283 24.676  -4.587 1.082  HCMA NHW 119 
NHW HDM  HDM  H 0 1 N N N 41.630 31.931 74.693 25.729  -5.238 -1.066 HDM  NHW 120 
NHW HDMA HDMA H 0 0 N N N 39.960 31.427 74.264 26.325  -3.574 -1.278 HDMA NHW 121 
NHW HEM  HEM  H 0 1 N N N 41.510 29.440 74.325 28.089  -5.038 -0.333 HEM  NHW 122 
NHW HEMA HEMA H 0 0 N N N 40.885 29.724 72.665 27.622  -3.771 0.827  HEMA NHW 123 
NHW HEMB HEMB H 0 0 N N N 42.555 30.228 73.094 27.026  -5.435 1.038  HEMB NHW 124 
NHW HO2A HO2A H 0 0 N N N 46.179 48.947 66.014 -8.094  0.905  3.411  HO2A NHW 125 
NHW HO4A HO4A H 0 0 N N N 41.121 50.198 64.775 -4.928  2.750  3.616  HO4A NHW 126 
NHW HO7A HO7A H 0 0 N N N 47.081 40.592 61.524 -13.600 0.162  -4.812 HO7A NHW 127 
NHW HO8A HO8A H 0 0 N N N 45.222 42.919 59.677 -14.483 -1.880 -2.573 HO8A NHW 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 
NHW S1  C2   SING N N 1   
NHW S1  CP   SING N N 2   
NHW C2  C3   SING N N 3   
NHW C3  N4   SING N N 4   
NHW N4  C5   SING N N 5   
NHW C5  O5   DOUB N N 6   
NHW C5  C6   SING N N 7   
NHW C6  C7   SING N N 8   
NHW C7  N8   SING N N 9   
NHW N8  C9   SING N N 10  
NHW C9  O9   DOUB N N 11  
NHW C9  C10  SING N N 12  
NHW CP  C1M  SING N N 13  
NHW C10 O10  SING N N 14  
NHW C10 C11  SING N N 15  
NHW C11 C12  SING N N 16  
NHW C11 C13  SING N N 17  
NHW C11 C14  SING N N 18  
NHW C12 O6A  SING N N 19  
NHW N1A C2A  DOUB Y N 20  
NHW N1A C6A  SING Y N 21  
NHW O1A P1A  DOUB N N 22  
NHW P1A O2A  SING N N 23  
NHW P1A O3A  SING N N 24  
NHW P1A O5X  SING N N 25  
NHW C1M O1M  DOUB N N 26  
NHW C1M C2M  SING N N 27  
NHW C1X C2X  SING N N 28  
NHW C1X O4X  SING N N 29  
NHW C1X N9A  SING N N 30  
NHW C2A N3A  SING Y N 31  
NHW P2A O3A  SING N N 32  
NHW P2A O4A  SING N N 33  
NHW P2A O5A  DOUB N N 34  
NHW P2A O6A  SING N N 35  
NHW C2M C3M  SING N N 36  
NHW C2X O2X  SING N N 37  
NHW C2X C3X  SING N N 38  
NHW N3A C4A  DOUB Y N 39  
NHW C3M C4M  SING N N 40  
NHW C3X O3X  SING N N 41  
NHW C3X C4X  SING N N 42  
NHW O3X P3X  SING N N 43  
NHW P3X O7A  SING N N 44  
NHW P3X O8A  SING N N 45  
NHW P3X O9A  DOUB N N 46  
NHW C4A C5A  SING Y N 47  
NHW C4A N9A  SING Y N 48  
NHW C4M C5M  SING N N 49  
NHW C4X O4X  SING N N 50  
NHW C4X C5X  SING N N 51  
NHW C5A C6A  DOUB Y N 52  
NHW C5A N7A  SING Y N 53  
NHW C5M C6M  SING N N 54  
NHW C5X O5X  SING N N 55  
NHW C6A N6A  SING N N 56  
NHW C6M C7M  SING N N 57  
NHW N7A C8A  DOUB Y N 58  
NHW C7M C8M  SING N N 59  
NHW C8A N9A  SING Y N 60  
NHW C8M C9M  SING N N 61  
NHW C9M CAM  SING N N 62  
NHW CAM CBM  SING N N 63  
NHW CBM CCM  SING N N 64  
NHW CCM CDM  SING N N 65  
NHW CDM CEM  SING N N 66  
NHW C2  H2   SING N N 67  
NHW C2  H2A  SING N N 68  
NHW C3  H3   SING N N 69  
NHW C3  H3A  SING N N 70  
NHW N4  HN4  SING N N 71  
NHW C6  H6   SING N N 72  
NHW C6  H6A  SING N N 73  
NHW C7  H7   SING N N 74  
NHW C7  H7A  SING N N 75  
NHW N8  HN8  SING N N 76  
NHW CP  HP   SING N N 77  
NHW CP  HPA  SING N N 78  
NHW C10 H10  SING N N 79  
NHW O10 HO10 SING N N 80  
NHW C12 H12  SING N N 81  
NHW C12 H12A SING N N 82  
NHW C13 H13  SING N N 83  
NHW C13 H13A SING N N 84  
NHW C13 H13B SING N N 85  
NHW C14 H14  SING N N 86  
NHW C14 H14A SING N N 87  
NHW C14 H14B SING N N 88  
NHW C1X H1X  SING N N 89  
NHW C2A H2AA SING N N 90  
NHW C2M H2M  SING N N 91  
NHW C2M H2MA SING N N 92  
NHW C2X H2X  SING N N 93  
NHW O2X HO2X SING N N 94  
NHW C3M H3M  SING N N 95  
NHW C3M H3MA SING N N 96  
NHW C3X H3X  SING N N 97  
NHW C4M H4M  SING N N 98  
NHW C4M H4MA SING N N 99  
NHW C4X H4X  SING N N 100 
NHW C5M H5M  SING N N 101 
NHW C5M H5MA SING N N 102 
NHW C5X H5X  SING N N 103 
NHW C5X H5XA SING N N 104 
NHW N6A HN6A SING N N 105 
NHW N6A HN6B SING N N 106 
NHW C6M H6M  SING N N 107 
NHW C6M H6MA SING N N 108 
NHW C7M H7M  SING N N 109 
NHW C7M H7MA SING N N 110 
NHW C8A H8A  SING N N 111 
NHW C8M H8M  SING N N 112 
NHW C8M H8MA SING N N 113 
NHW C9M H9M  SING N N 114 
NHW C9M H9MA SING N N 115 
NHW CAM HAM  SING N N 116 
NHW CAM HAMA SING N N 117 
NHW CBM HBM  SING N N 118 
NHW CBM HBMA SING N N 119 
NHW CCM HCM  SING N N 120 
NHW CCM HCMA SING N N 121 
NHW CDM HDM  SING N N 122 
NHW CDM HDMA SING N N 123 
NHW CEM HEM  SING N N 124 
NHW CEM HEMA SING N N 125 
NHW CEM HEMB SING N N 126 
NHW O2A HO2A SING N N 127 
NHW O4A HO4A SING N N 128 
NHW O7A HO7A SING N N 129 
NHW O8A HO8A 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 
NHW InChI            InChI                1.03  
;InChI=1S/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)/p-4/t26-,29-,30-,31+,35-/m1/s1
;
NHW InChIKey         InChI                1.03  JKWHUJMJVNMKEF-UOCZADIYSA-J 
NHW SMILES           ACDLabs              12.01 "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" 
NHW SMILES_CANONICAL CACTVS               3.370 "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" 
NHW SMILES           CACTVS               3.370 "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" 
NHW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" 
NHW SMILES           "OpenEye OEToolkits" 1.7.6 "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 
NHW "SYSTEMATIC NAME" ACDLabs              12.01 
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-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)" 
NHW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylidenepentadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NHW "Create component" 2012-07-09 EBI 
# 
