data_ST9
# 
_chem_comp.id                                    ST9 
_chem_comp.name                                  "STEAROYL-COENZYME A" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H70 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                     2009-04-30 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        1033.996 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ST9 
_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        2WH5 
_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 
ST9 C1   C1   C 0 1 N N N 19.509 54.444 53.738 -9.203  -2.540 -1.290 C1   ST9 1   
ST9 C2   C2   C 0 1 N N N 19.755 53.560 52.486 -10.552 -2.308 -1.921 C2   ST9 2   
ST9 O2   O2   O 0 1 N N N 18.235 55.029 53.774 -8.986  -2.153 -0.161 O2   ST9 3   
ST9 C3   C3   C 0 1 N N N 18.799 52.357 52.230 -11.457 -1.570 -0.932 C3   ST9 4   
ST9 C4   C4   C 0 1 N N N 19.355 51.114 51.487 -12.826 -1.334 -1.572 C4   ST9 5   
ST9 C5   C5   C 0 1 N N N 18.649 50.711 50.179 -13.731 -0.596 -0.584 C5   ST9 6   
ST9 C6   C6   C 0 1 N N N 18.591 49.212 49.767 -15.101 -0.360 -1.224 C6   ST9 7   
ST9 C7   C7   C 0 1 N N N 17.274 48.439 50.007 -16.005 0.378  -0.235 C7   ST9 8   
ST9 C8   C8   C 0 1 N N N 17.239 47.435 51.190 -17.375 0.614  -0.876 C8   ST9 9   
ST9 C9   C9   C 0 1 N N N 18.539 46.676 51.489 -18.280 1.352  0.113  C9   ST9 10  
ST9 C10  C10  C 0 1 N N N 18.663 45.945 52.848 -19.649 1.588  -0.527 C10  ST9 11  
ST9 C11  C11  C 0 1 N N N 19.284 46.732 54.016 -20.554 2.326  0.461  C11  ST9 12  
ST9 C12  C12  C 0 1 N N N 20.721 46.389 54.456 -21.923 2.562  -0.179 C12  ST9 13  
ST9 C13  C13  C 0 1 N N N 21.852 47.429 54.232 -22.828 3.300  0.810  C13  ST9 14  
ST9 C14  C14  C 0 1 N N N 21.733 48.829 54.877 -24.198 3.536  0.170  C14  ST9 15  
ST9 C15  C15  C 0 1 N N N 21.335 48.911 56.371 -25.103 4.274  1.158  C15  ST9 16  
ST9 C16  C16  C 0 1 N N N 22.369 49.457 57.375 -26.472 4.510  0.518  C16  ST9 17  
ST9 C17  C17  C 0 1 N N N 21.804 50.110 58.645 -27.377 5.248  1.507  C17  ST9 18  
ST9 C18  C18  C 0 1 N N N 21.182 51.490 58.436 -28.746 5.483  0.867  C18  ST9 19  
ST9 N1A  N1A  N 0 1 Y N N 29.993 54.447 62.554 9.518   8.722  0.189  N1A  ST9 20  
ST9 O1A  O1A  O 0 1 N N N 34.063 61.699 59.891 9.890   -1.518 2.679  O1A  ST9 21  
ST9 P1A  P1A  P 0 1 N N N 32.845 62.662 60.487 9.512   -1.809 1.278  P1A  ST9 22  
ST9 C1B  C1B  C 0 1 N N R 32.537 58.975 63.830 10.490  3.662  -0.472 C1B  ST9 23  
ST9 S1P  S1P  S 0 1 N N N 20.864 55.613 54.192 -7.978  -3.356 -2.165 S1P  ST9 24  
ST9 C2A  C2A  C 0 1 Y N N 29.817 55.235 63.677 10.009  8.107  -0.871 C2A  ST9 25  
ST9 O2A  O2A  O 0 1 N N N 33.372 63.862 61.135 10.419  -3.015 0.717  O2A  ST9 26  
ST9 P2A  P2A  P 0 1 N N N 31.461 62.111 58.154 7.010   -3.136 2.152  P2A  ST9 27  
ST9 C2B  C2B  C 0 1 N N R 33.781 59.727 63.528 12.028  3.513  -0.347 C2B  ST9 28  
ST9 O2B  O2B  O 0 1 N N N 34.951 59.132 63.994 12.702  4.435  -1.206 O2B  ST9 29  
ST9 C2P  C2P  C 0 1 N N N 20.291 56.542 55.672 -6.650  -3.340 -0.935 C2P  ST9 30  
ST9 N3A  N3A  N 0 1 Y N N 30.587 56.418 63.880 10.208  6.806  -0.905 N3A  ST9 31  
ST9 O3A  O3A  O 0 1 N N N 31.767 63.180 59.370 7.960   -2.232 1.218  O3A  ST9 32  
ST9 C3B  C3B  C 0 1 N N S 33.481 61.064 64.172 12.251  2.055  -0.818 C3B  ST9 33  
ST9 O3B  O3B  O 0 1 N N N 33.756 61.083 65.536 12.645  2.028  -2.192 O3B  ST9 34  
ST9 P3B  P3B  P 0 1 N N N 34.157 62.535 66.189 14.028  1.375  -2.695 P3B  ST9 35  
ST9 C3P  C3P  C 0 1 N N N 21.026 57.832 56.127 -5.415  -4.036 -1.510 C3P  ST9 36  
ST9 C4A  C4A  C 0 1 Y N N 31.513 56.775 62.967 9.916   6.049  0.147  C4A  ST9 37  
ST9 O4A  O4A  O 0 1 N N N 32.604 60.911 58.198 6.536   -2.276 3.428  O4A  ST9 38  
ST9 C4B  C4B  C 0 1 N N R 31.923 61.214 63.904 10.875  1.385  -0.638 C4B  ST9 39  
ST9 O4B  O4B  O 0 1 N N N 31.490 59.841 63.604 9.992   2.368  -0.072 O4B  ST9 40  
ST9 N4P  N4P  N 0 1 N N N 21.911 57.785 57.321 -4.340  -4.023 -0.515 N4P  ST9 41  
ST9 C5A  C5A  C 0 1 Y N N 31.697 56.014 61.887 9.390   6.655  1.300  C5A  ST9 42  
ST9 O5A  O5A  O 0 1 N N N 31.537 62.773 56.857 7.759   -4.327 2.611  O5A  ST9 43  
ST9 C5B  C5B  C 0 1 N N N 31.586 62.227 62.813 10.999  0.187  0.306  C5B  ST9 44  
ST9 O5B  O5B  O 0 1 N N N 32.005 61.732 61.564 9.746   -0.496 0.375  O5B  ST9 45  
ST9 C5P  C5P  C 0 1 N N N 23.305 57.882 56.952 -3.148  -4.584 -0.803 C5P  ST9 46  
ST9 O5P  O5P  O 0 1 N N N 23.568 57.599 55.841 -2.966  -5.100 -1.885 O5P  ST9 47  
ST9 C6A  C6A  C 0 1 Y N N 30.900 54.805 61.685 9.196   8.047  1.288  C6A  ST9 48  
ST9 N6A  N6A  N 0 1 N N N 31.133 54.006 60.496 8.682   8.700  2.395  N6A  ST9 49  
ST9 O6A  O6A  O 0 1 N N N 29.897 61.624 58.535 5.719   -3.604 1.311  O6A  ST9 50  
ST9 C6P  C6P  C 0 1 N N N 24.474 57.855 57.921 -2.042  -4.570 0.221  C6P  ST9 51  
ST9 N7A  N7A  N 0 1 Y N N 32.709 56.589 61.116 9.184   5.672  2.209  N7A  ST9 52  
ST9 O7A  O7A  O 0 1 N N N 33.204 63.606 65.857 14.007  -0.210 -2.414 O7A  ST9 53  
ST9 C7P  C7P  C 0 1 N N N 25.616 57.392 57.012 -0.807  -5.266 -0.354 C7P  ST9 54  
ST9 C8A  C8A  C 0 1 Y N N 33.140 57.762 61.751 9.541   4.529  1.699  C8A  ST9 55  
ST9 O8A  O8A  O 0 1 N N N 34.228 62.385 67.814 14.202  1.638  -4.274 O8A  ST9 56  
ST9 N8P  N8P  N 0 1 N N N 27.004 57.635 57.364 0.268   -5.253 0.642  N8P  ST9 57  
ST9 N9A  N9A  N 0 1 Y N N 32.433 57.882 62.873 9.999   4.708  0.428  N9A  ST9 58  
ST9 O9A  O9A  O 0 1 N N N 35.615 62.774 65.471 15.158  1.991  -1.964 O9A  ST9 59  
ST9 C9P  C9P  C 0 1 N N N 27.421 58.920 57.881 1.459   -5.814 0.354  C9P  ST9 60  
ST9 O9P  O9P  O 0 1 N N N 26.746 59.529 58.635 1.612   -6.411 -0.691 O9P  ST9 61  
ST9 CAP  CAP  C 0 1 N N R 28.909 59.172 57.715 2.601   -5.700 1.331  CAP  ST9 62  
ST9 OAP  OAP  O 0 1 N N N 29.409 58.199 56.856 2.113   -5.205 2.579  OAP  ST9 63  
ST9 CBP  CBP  C 0 1 N N N 29.657 59.184 59.042 3.652   -4.736 0.776  CBP  ST9 64  
ST9 CCP  CCP  C 0 1 N N N 29.662 60.639 59.530 4.738   -4.504 1.829  CCP  ST9 65  
ST9 CDP  CDP  C 0 1 N N N 31.059 58.663 58.775 4.282   -5.337 -0.482 CDP  ST9 66  
ST9 CEP  CEP  C 0 1 N N N 28.959 58.305 60.071 2.988   -3.403 0.428  CEP  ST9 67  
ST9 H2   H2   H 0 1 N N N 19.693 54.217 51.606 -10.433 -1.708 -2.823 H2   ST9 68  
ST9 H2A  H2A  H 0 1 N N N 20.774 53.154 52.570 -11.002 -3.267 -2.179 H2A  ST9 69  
ST9 H3   H3   H 0 1 N N N 18.439 52.014 53.211 -11.576 -2.170 -0.030 H3   ST9 70  
ST9 H3A  H3A  H 0 1 N N N 17.952 52.736 51.640 -11.007 -0.611 -0.674 H3A  ST9 71  
ST9 H4   H4   H 0 1 N N N 20.410 51.314 51.247 -12.707 -0.734 -2.474 H4   ST9 72  
ST9 H4A  H4A  H 0 1 N N N 19.292 50.259 52.176 -13.276 -2.293 -1.831 H4A  ST9 73  
ST9 H5   H5   H 0 1 N N N 17.609 51.061 50.256 -13.850 -1.196 0.318  H5   ST9 74  
ST9 H5A  H5A  H 0 1 N N N 19.157 51.247 49.364 -13.281 0.363  -0.325 H5A  ST9 75  
ST9 H6   H6   H 0 1 N N N 18.807 49.161 48.690 -14.982 0.240  -2.126 H6   ST9 76  
ST9 H6A  H6A  H 0 1 N N N 19.382 48.690 50.325 -15.551 -1.319 -1.482 H6A  ST9 77  
ST9 H7   H7   H 0 1 N N N 16.483 49.183 50.182 -16.124 -0.222 0.666  H7   ST9 78  
ST9 H7A  H7A  H 0 1 N N N 17.051 47.875 49.089 -15.555 1.337  0.023  H7A  ST9 79  
ST9 H8   H8   H 0 1 N N N 16.965 47.996 52.095 -17.256 1.214  -1.777 H8   ST9 80  
ST9 H8A  H8A  H 0 1 N N N 16.460 46.689 50.971 -17.825 -0.345 -1.134 H8A  ST9 81  
ST9 H9   H9   H 0 1 N N N 18.665 45.920 50.700 -18.399 0.751  1.015  H9   ST9 82  
ST9 H9A  H9A  H 0 1 N N N 19.362 47.404 51.434 -17.830 2.310  0.371  H9A  ST9 83  
ST9 H10  H10  H 0 1 N N N 17.651 45.642 53.154 -19.530 2.188  -1.429 H10  ST9 84  
ST9 H10A H10A H 0 0 N N N 19.281 45.049 52.687 -20.099 0.629  -0.785 H10A ST9 85  
ST9 H11  H11  H 0 1 N N N 19.277 47.794 53.731 -20.673 1.725  1.363  H11  ST9 86  
ST9 H11A H11A H 0 0 N N N 18.633 46.583 54.890 -20.104 3.284  0.720  H11A ST9 87  
ST9 H12  H12  H 0 1 N N N 20.685 46.181 55.536 -21.804 3.162  -1.081 H12  ST9 88  
ST9 H12A H12A H 0 0 N N N 21.013 45.476 53.916 -22.374 1.603  -0.437 H12A ST9 89  
ST9 H13  H13  H 0 1 N N N 22.781 46.979 54.612 -22.947 2.699  1.712  H13  ST9 90  
ST9 H13A H13A H 0 0 N N N 21.936 47.582 53.146 -22.378 4.258  1.068  H13A ST9 91  
ST9 H14  H14  H 0 1 N N N 22.711 49.322 54.772 -24.079 4.136  -0.732 H14  ST9 92  
ST9 H14A H14A H 0 0 N N N 20.977 49.389 54.306 -24.648 2.577  -0.089 H14A ST9 93  
ST9 H15  H15  H 0 1 N N N 20.446 49.556 56.436 -25.222 3.673  2.060  H15  ST9 94  
ST9 H15A H15A H 0 0 N N N 21.074 47.893 56.694 -24.652 5.232  1.417  H15A ST9 95  
ST9 H16  H16  H 0 1 N N N 23.010 48.619 57.686 -26.353 5.110  -0.384 H16  ST9 96  
ST9 H16A H16A H 0 0 N N N 22.978 50.210 56.853 -26.922 3.551  0.260  H16A ST9 97  
ST9 H17  H17  H 0 1 N N N 21.030 49.445 59.056 -27.496 4.647  2.409  H17  ST9 98  
ST9 H17A H17A H 0 0 N N N 22.624 50.211 59.371 -26.927 6.206  1.765  H17A ST9 99  
ST9 H18  H18  H 0 1 N N N 20.808 51.873 59.397 -29.391 6.009  1.571  H18  ST9 100 
ST9 H18A H18A H 0 0 N N N 21.942 52.178 58.038 -28.627 6.084  -0.035 H18A ST9 101 
ST9 H18B H18B H 0 0 N N N 20.348 51.412 57.723 -29.196 4.525  0.608  H18B ST9 102 
ST9 H1B  H1B  H 0 1 N N N 32.552 58.597 64.863 10.208  3.881  -1.502 H1B  ST9 103 
ST9 H2AA H2AA H 0 0 N N N 29.082 54.949 64.415 10.257  8.694  -1.743 H2AA ST9 104 
ST9 HO2A HO2A H 0 0 N N N 34.321 63.857 61.088 10.225  -3.260 -0.198 HO2A ST9 105 
ST9 H2B  H2B  H 0 1 N N N 33.845 59.876 62.440 12.349  3.641  0.687  H2B  ST9 106 
ST9 HO2B HO2B H 0 0 N N N 35.696 59.673 63.761 12.520  5.363  -1.006 HO2B ST9 107 
ST9 H2P  H2P  H 0 1 N N N 19.246 56.826 55.480 -6.402  -2.310 -0.682 H2P  ST9 108 
ST9 H2PA H2PA H 0 0 N N N 20.331 55.841 56.519 -6.979  -3.865 -0.038 H2PA ST9 109 
ST9 H3B  H3B  H 0 1 N N N 34.014 61.865 63.638 13.001  1.564  -0.198 H3B  ST9 110 
ST9 H3P  H3P  H 0 1 N N N 21.646 58.163 55.281 -5.663  -5.067 -1.763 H3P  ST9 111 
ST9 H3PA H3PA H 0 0 N N N 20.252 58.587 56.331 -5.086  -3.511 -2.407 H3PA ST9 112 
ST9 HO4A HO4A H 0 0 N N N 33.258 61.120 58.855 6.038   -1.478 3.202  HO4A ST9 113 
ST9 H4B  H4B  H 0 1 N N N 31.453 61.544 64.842 10.493  1.057  -1.605 H4B  ST9 114 
ST9 HN4P HN4P H 0 0 N N N 21.583 57.697 58.262 -4.485  -3.611 0.351  HN4P ST9 115 
ST9 H5B  H5B  H 0 1 N N N 30.499 62.397 62.794 11.764  -0.493 -0.069 H5B  ST9 116 
ST9 H5BA H5BA H 0 0 N N N 32.102 63.176 63.022 11.279  0.535  1.300  H5BA ST9 117 
ST9 HN6A HN6A H 0 0 N N N 30.517 53.219 60.497 8.553   9.661  2.375  HN6A ST9 118 
ST9 HN6B HN6B H 0 0 N N N 30.962 54.562 59.682 8.451   8.196  3.191  HN6B ST9 119 
ST9 H6P  H6P  H 0 1 N N N 24.673 58.853 58.338 -1.794  -3.540 0.474  H6P  ST9 120 
ST9 H6PA H6PA H 0 0 N N N 24.299 57.143 58.741 -2.371  -5.096 1.118  H6PA ST9 121 
ST9 HO7A HO7A H 0 0 N N N 33.623 64.237 65.284 13.290  -0.679 -2.862 HO7A ST9 122 
ST9 H7P  H7P  H 0 1 N N N 25.508 56.303 56.906 -1.055  -6.297 -0.607 H7P  ST9 123 
ST9 H7PA H7PA H 0 0 N N N 25.453 57.874 56.037 -0.478  -4.741 -1.250 H7PA ST9 124 
ST9 H8AA H8AA H 0 0 N N N 33.902 58.441 61.397 9.482   3.578  2.209  H8AA ST9 125 
ST9 HO8A HO8A H 0 0 N N N 35.131 62.462 68.100 15.016  1.272  -4.646 HO8A ST9 126 
ST9 HN8P HN8P H 0 0 N N N 27.679 56.906 57.248 0.123   -4.841 1.508  HN8P ST9 127 
ST9 HAP  HAP  H 0 1 N N N 29.031 60.163 57.254 3.052   -6.681 1.480  HAP  ST9 128 
ST9 HOAP HOAP H 0 0 N N N 30.342 58.333 56.734 1.698   -4.334 2.522  HOAP ST9 129 
ST9 HCP  HCP  H 0 1 N N N 30.448 60.736 60.293 5.211   -5.454 2.078  HCP  ST9 130 
ST9 HCPA HCPA H 0 0 N N N 28.682 60.846 59.985 4.289   -4.077 2.726  HCPA ST9 131 
ST9 HDP  HDP  H 0 1 N N N 31.633 58.656 59.713 3.523   -5.429 -1.259 HDP  ST9 132 
ST9 HDPA HDPA H 0 0 N N N 31.000 57.640 58.374 5.084   -4.687 -0.833 HDPA ST9 133 
ST9 HDPB HDPB H 0 0 N N N 31.559 59.315 58.044 4.687   -6.322 -0.251 HDPB ST9 134 
ST9 HEP  HEP  H 0 1 N N N 29.519 58.332 61.017 2.539   -2.975 1.324  HEP  ST9 135 
ST9 HEPA HEPA H 0 0 N N N 27.938 58.677 60.239 3.736   -2.716 0.033  HEPA ST9 136 
ST9 HEPB HEPB H 0 0 N N N 28.916 57.270 59.700 2.214   -3.568 -0.322 HEPB ST9 137 
# 
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 
ST9 C2  C1   SING N N 1   
ST9 C1  O2   DOUB N N 2   
ST9 C1  S1P  SING N N 3   
ST9 C3  C2   SING N N 4   
ST9 C2  H2   SING N N 5   
ST9 C2  H2A  SING N N 6   
ST9 C4  C3   SING N N 7   
ST9 C3  H3   SING N N 8   
ST9 C3  H3A  SING N N 9   
ST9 C5  C4   SING N N 10  
ST9 C4  H4   SING N N 11  
ST9 C4  H4A  SING N N 12  
ST9 C6  C5   SING N N 13  
ST9 C5  H5   SING N N 14  
ST9 C5  H5A  SING N N 15  
ST9 C6  C7   SING N N 16  
ST9 C6  H6   SING N N 17  
ST9 C6  H6A  SING N N 18  
ST9 C7  C8   SING N N 19  
ST9 C7  H7   SING N N 20  
ST9 C7  H7A  SING N N 21  
ST9 C8  C9   SING N N 22  
ST9 C8  H8   SING N N 23  
ST9 C8  H8A  SING N N 24  
ST9 C9  C10  SING N N 25  
ST9 C9  H9   SING N N 26  
ST9 C9  H9A  SING N N 27  
ST9 C10 C11  SING N N 28  
ST9 C10 H10  SING N N 29  
ST9 C10 H10A SING N N 30  
ST9 C11 C12  SING N N 31  
ST9 C11 H11  SING N N 32  
ST9 C11 H11A SING N N 33  
ST9 C13 C12  SING N N 34  
ST9 C12 H12  SING N N 35  
ST9 C12 H12A SING N N 36  
ST9 C13 C14  SING N N 37  
ST9 C13 H13  SING N N 38  
ST9 C13 H13A SING N N 39  
ST9 C14 C15  SING N N 40  
ST9 C14 H14  SING N N 41  
ST9 C14 H14A SING N N 42  
ST9 C15 C16  SING N N 43  
ST9 C15 H15  SING N N 44  
ST9 C15 H15A SING N N 45  
ST9 C16 C17  SING N N 46  
ST9 C16 H16  SING N N 47  
ST9 C16 H16A SING N N 48  
ST9 C18 C17  SING N N 49  
ST9 C17 H17  SING N N 50  
ST9 C17 H17A SING N N 51  
ST9 C18 H18  SING N N 52  
ST9 C18 H18A SING N N 53  
ST9 C18 H18B SING N N 54  
ST9 C6A N1A  DOUB Y N 55  
ST9 N1A C2A  SING Y N 56  
ST9 O1A P1A  DOUB N N 57  
ST9 O3A P1A  SING N N 58  
ST9 P1A O2A  SING N N 59  
ST9 P1A O5B  SING N N 60  
ST9 N9A C1B  SING N N 61  
ST9 C2B C1B  SING N N 62  
ST9 O4B C1B  SING N N 63  
ST9 C1B H1B  SING N N 64  
ST9 S1P C2P  SING N N 65  
ST9 C2A N3A  DOUB Y N 66  
ST9 C2A H2AA SING N N 67  
ST9 O2A HO2A SING N N 68  
ST9 O5A P2A  DOUB N N 69  
ST9 P2A O4A  SING N N 70  
ST9 P2A O6A  SING N N 71  
ST9 P2A O3A  SING N N 72  
ST9 C2B O2B  SING N N 73  
ST9 C2B C3B  SING N N 74  
ST9 C2B H2B  SING N N 75  
ST9 O2B HO2B SING N N 76  
ST9 C2P C3P  SING N N 77  
ST9 C2P H2P  SING N N 78  
ST9 C2P H2PA SING N N 79  
ST9 C4A N3A  SING Y N 80  
ST9 C4B C3B  SING N N 81  
ST9 C3B O3B  SING N N 82  
ST9 C3B H3B  SING N N 83  
ST9 O3B P3B  SING N N 84  
ST9 O9A P3B  DOUB N N 85  
ST9 O7A P3B  SING N N 86  
ST9 P3B O8A  SING N N 87  
ST9 C3P N4P  SING N N 88  
ST9 C3P H3P  SING N N 89  
ST9 C3P H3PA SING N N 90  
ST9 C5A C4A  DOUB Y N 91  
ST9 N9A C4A  SING Y N 92  
ST9 O4A HO4A SING N N 93  
ST9 C5B C4B  SING N N 94  
ST9 O4B C4B  SING N N 95  
ST9 C4B H4B  SING N N 96  
ST9 C5P N4P  SING N N 97  
ST9 N4P HN4P SING N N 98  
ST9 N7A C5A  SING Y N 99  
ST9 C6A C5A  SING Y N 100 
ST9 O5B C5B  SING N N 101 
ST9 C5B H5B  SING N N 102 
ST9 C5B H5BA SING N N 103 
ST9 O5P C5P  DOUB N N 104 
ST9 C5P C6P  SING N N 105 
ST9 N6A C6A  SING N N 106 
ST9 N6A HN6A SING N N 107 
ST9 N6A HN6B SING N N 108 
ST9 O6A CCP  SING N N 109 
ST9 C7P C6P  SING N N 110 
ST9 C6P H6P  SING N N 111 
ST9 C6P H6PA SING N N 112 
ST9 N7A C8A  DOUB Y N 113 
ST9 O7A HO7A SING N N 114 
ST9 C7P N8P  SING N N 115 
ST9 C7P H7P  SING N N 116 
ST9 C7P H7PA SING N N 117 
ST9 C8A N9A  SING Y N 118 
ST9 C8A H8AA SING N N 119 
ST9 O8A HO8A SING N N 120 
ST9 N8P C9P  SING N N 121 
ST9 N8P HN8P SING N N 122 
ST9 CAP C9P  SING N N 123 
ST9 C9P O9P  DOUB N N 124 
ST9 OAP CAP  SING N N 125 
ST9 CAP CBP  SING N N 126 
ST9 CAP HAP  SING N N 127 
ST9 OAP HOAP SING N N 128 
ST9 CDP CBP  SING N N 129 
ST9 CBP CCP  SING N N 130 
ST9 CBP CEP  SING N N 131 
ST9 CCP HCP  SING N N 132 
ST9 CCP HCPA SING N N 133 
ST9 CDP HDP  SING N N 134 
ST9 CDP HDPA SING N N 135 
ST9 CDP HDPB SING N N 136 
ST9 CEP HEP  SING N N 137 
ST9 CEP HEPA SING N N 138 
ST9 CEP HEPB SING N N 139 
# 
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 
ST9 SMILES           ACDLabs              12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCCCCCCC" 
ST9 InChI            InChI                1.03  
;InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
;
ST9 InChIKey         InChI                1.03  SIARJEKBADXQJG-LFZQUHGESA-N 
ST9 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=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" 
ST9 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=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" 
ST9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=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" 
ST9 SMILES           "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=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 
ST9 "SYSTEMATIC NAME" ACDLabs              12.01 
;S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} octadecanethioate (non-preferred name)
;
ST9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 
"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] octadecanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ST9 "Create component"     2009-04-30 EBI  
ST9 "Modify aromatic_flag" 2011-06-04 RCSB 
ST9 "Modify descriptor"    2011-06-04 RCSB 
ST9 "Modify descriptor"    2012-02-16 EBI  
ST9 "Other modification"   2013-09-18 EBI  
ST9 "Modify descriptor"    2014-09-05 RCSB 
# 
