data_UOQ
# 
_chem_comp.id                                    UOQ 
_chem_comp.name                                  "undeca-2-one coenzyme A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H56 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                     2011-06-10 
_chem_comp.pdbx_modified_date                    2014-07-25 
_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                        935.810 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UOQ 
_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        3SCB 
_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 
UOQ N1A  N1A  N 0 1 Y N N 13.736 -12.708 -17.397 -6.582  7.458  2.395  N1A  UOQ 1   
UOQ O1A  O1A  O 0 1 N N N 20.567 -7.995  -10.790 -8.301  -3.267 -0.043 O1A  UOQ 2   
UOQ P1A  P1A  P 0 1 N N N 21.643 -8.394  -11.839 -7.091  -2.401 -0.658 P1A  UOQ 3   
UOQ C1B  C1B  C 0 1 N N S 18.397 -11.269 -15.258 -7.501  3.444  -0.771 C1B  UOQ 4   
UOQ S1P  S1P  S 0 1 N N N 10.889 -1.020  -16.824 10.724  -0.715 0.735  S1P  UOQ 5   
UOQ C2A  C2A  C 0 1 Y N N 14.438 -11.577 -17.667 -6.821  7.469  1.097  C2A  UOQ 6   
UOQ O2A  O2A  O 0 1 N N N 22.944 -8.714  -11.151 -7.050  -2.584 -2.126 O2A  UOQ 7   
UOQ P2A  P2A  P 0 1 N N N 21.913 -5.709  -12.135 -4.713  -4.134 -0.303 P2A  UOQ 8   
UOQ C2B  C2B  C 0 1 N N S 18.847 -10.170 -16.210 -9.012  3.566  -1.066 C2B  UOQ 9   
UOQ O2B  O2B  O 0 1 N N N 18.268 -8.917  -16.131 -9.229  3.903  -2.437 O2B  UOQ 10  
UOQ C2P  C2P  C 0 1 N N N 10.163 -0.747  -15.208 9.223   -1.330 -0.075 C2P  UOQ 11  
UOQ N3A  N3A  N 0 1 Y N N 15.657 -11.340 -17.012 -7.039  6.368  0.409  N3A  UOQ 12  
UOQ O3A  O3A  O 0 1 N N N 21.848 -7.153  -12.813 -5.699  -2.894 -0.017 O3A  UOQ 13  
UOQ C3B  C3B  C 0 1 N N R 20.348 -10.308 -16.206 -9.569  2.157  -0.760 C3B  UOQ 14  
UOQ O3B  O3B  O 0 1 N N N 21.166 -9.383  -16.868 -10.147 1.582  -1.933 O3B  UOQ 15  
UOQ P3B  P3B  P 0 1 N N N 20.981 -7.834  -16.574 -11.684 1.111  -2.013 P3B  UOQ 16  
UOQ C3P  C3P  C 0 1 N N N 10.371 -1.849  -14.199 8.202   -1.742 0.987  C3P  UOQ 17  
UOQ C4A  C4A  C 0 1 Y N N 16.153 -12.277 -16.072 -7.026  5.181  1.008  C4A  UOQ 18  
UOQ O4A  O4A  O 0 1 N N N 21.471 -5.824  -10.645 -5.360  -5.482 0.293  O4A  UOQ 19  
UOQ C4B  C4B  C 0 1 N N R 20.698 -10.805 -14.783 -8.328  1.351  -0.316 C4B  UOQ 20  
UOQ O4B  O4B  O 0 1 N N N 19.434 -11.353 -14.195 -7.208  2.037  -0.917 O4B  UOQ 21  
UOQ N4P  N4P  N 0 1 N N N 11.753 -2.139  -13.891 6.989   -2.239 0.332  N4P  UOQ 22  
UOQ C5A  C5A  C 0 1 Y N N 15.445 -13.426 -15.792 -6.776  5.116  2.389  C5A  UOQ 23  
UOQ O5A  O5A  O 0 1 N N N 23.296 -5.134  -12.135 -4.518  -4.284 -1.762 O5A  UOQ 24  
UOQ C5B  C5B  C 0 1 N N N 21.649 -10.021 -13.904 -8.413  -0.086 -0.834 C5B  UOQ 25  
UOQ O5B  O5B  O 0 1 N N N 21.134 -9.682  -12.619 -7.318  -0.844 -0.318 O5B  UOQ 26  
UOQ C5P  C5P  C 0 1 N N N 12.108 -3.417  -13.293 5.946   -2.661 1.075  C5P  UOQ 27  
UOQ O5P  O5P  O 0 1 N N N 11.276 -4.293  -13.176 6.013   -2.629 2.286  O5P  UOQ 28  
UOQ C6A  C6A  C 0 1 Y N N 14.242 -13.660 -16.437 -6.549  6.319  3.080  C6A  UOQ 29  
UOQ N6A  N6A  N 0 1 N N N 13.496 -14.853 -16.155 -6.298  6.317  4.440  N6A  UOQ 30  
UOQ O6A  O6A  O 0 1 N N N 20.918 -4.729  -12.895 -3.291  -3.863 0.403  O6A  UOQ 31  
UOQ C6P  C6P  C 0 1 N N N 13.572 -3.736  -13.080 4.699   -3.171 0.401  C6P  UOQ 32  
UOQ N7A  N7A  N 0 1 Y N N 16.171 -14.166 -14.827 -6.819  3.809  2.741  N7A  UOQ 33  
UOQ O7A  O7A  O 0 1 N N N 22.358 -7.094  -16.670 -12.023 0.635  -3.513 O7A  UOQ 34  
UOQ C7P  C7P  C 0 1 N N N 13.836 -4.829  -12.066 3.678   -3.583 1.464  C7P  UOQ 35  
UOQ C8A  C8A  C 0 1 Y N N 17.373 -13.434 -14.508 -7.074  3.085  1.690  C8A  UOQ 36  
UOQ O8A  O8A  O 0 1 N N N 20.404 -7.642  -15.142 -11.925 -0.113 -0.994 O8A  UOQ 37  
UOQ N8P  N8P  N 0 1 N N N 15.157 -4.709  -11.462 2.465   -4.080 0.809  N8P  UOQ 38  
UOQ N9A  N9A  N 0 1 Y N N 17.368 -12.293 -15.252 -7.210  3.886  0.595  N9A  UOQ 39  
UOQ O9A  O9A  O 0 1 N N N 20.015 -7.259  -17.578 -12.566 2.241  -1.643 O9A  UOQ 40  
UOQ C9P  C9P  C 0 1 N N N 16.167 -5.665  -11.861 1.423   -4.502 1.552  C9P  UOQ 41  
UOQ O9P  O9P  O 0 1 N N N 15.847 -6.579  -12.597 1.453   -4.389 2.759  O9P  UOQ 42  
UOQ CAP  CAP  C 0 1 N N R 17.616 -5.365  -11.545 0.219   -5.113 0.882  CAP  UOQ 43  
UOQ OAP  OAP  O 0 1 N N N 17.820 -4.634  -10.369 0.490   -5.298 -0.508 OAP  UOQ 44  
UOQ CBP  CBP  C 0 1 N N N 18.392 -4.743  -12.739 -0.984  -4.183 1.049  CBP  UOQ 45  
UOQ CBW  CBW  C 0 1 N N N 9.529  -0.877  -17.971 11.796  -0.284 -0.663 CBW  UOQ 46  
UOQ CBX  CBX  C 0 1 N N N 8.162  -0.801  -17.306 13.106  0.252  -0.146 CBX  UOQ 47  
UOQ CBY  CBY  C 0 1 N N N 7.084  -0.442  -18.298 14.178  0.685  -1.113 CBY  UOQ 48  
UOQ CBZ  CBZ  C 0 1 N N N 6.883  -1.456  -19.380 15.396  1.184  -0.334 CBZ  UOQ 49  
UOQ CCA  CCA  C 0 1 N N N 6.939  -0.947  -20.808 16.484  1.623  -1.316 CCA  UOQ 50  
UOQ CCB  CCB  C 0 1 N N N 5.707  -1.223  -21.661 17.703  2.123  -0.537 CCB  UOQ 51  
UOQ CCC  CCC  C 0 1 N N N 5.664  -0.536  -23.012 18.791  2.562  -1.518 CCC  UOQ 52  
UOQ CCD  CCD  C 0 1 N N N 4.562  -0.941  -23.974 20.009  3.061  -0.739 CCD  UOQ 53  
UOQ CCE  CCE  C 0 1 N N N 4.810  -0.651  -25.427 21.097  3.501  -1.721 CCE  UOQ 54  
UOQ CCF  CCF  C 0 1 N N N 3.666  -0.901  -26.361 22.316  4.000  -0.942 CCF  UOQ 55  
UOQ CCG  CCG  C 0 1 N N N 2.325  -0.351  -25.961 23.404  4.440  -1.924 CCG  UOQ 56  
UOQ OCH  OCH  O 0 1 N N N 7.840  -1.908  -16.516 13.297  0.334  1.044  OCH  UOQ 57  
UOQ CCP  CCP  C 0 1 N N N 19.753 -4.345  -12.205 -2.167  -4.732 0.248  CCP  UOQ 58  
UOQ CDP  CDP  C 0 1 N N N 18.500 -5.771  -13.860 -1.365  -4.101 2.528  CDP  UOQ 59  
UOQ CEP  CEP  C 0 1 N N N 17.683 -3.510  -13.257 -0.625  -2.787 0.536  CEP  UOQ 60  
UOQ HO1A HO1A H 0 0 N N N 20.944 -8.032  -9.919  -8.388  -3.195 0.917  HO1A UOQ 61  
UOQ H1B  H1B  H 0 1 N N N 17.361 -11.124 -15.598 -6.924  4.028  -1.488 H1B  UOQ 62  
UOQ H2A  H2A  H 0 1 N N N 14.060 -10.862 -18.383 -6.838  8.417  0.580  H2A  UOQ 63  
UOQ H2B  H2B  H 0 1 N N N 18.432 -10.307 -17.220 -9.470  4.308  -0.412 H2B  UOQ 64  
UOQ HO2B HO2B H 0 0 N N N 18.804 -8.290  -16.601 -8.847  4.751  -2.699 HO2B UOQ 65  
UOQ H2P  H2P  H 0 1 N N N 10.614 0.167   -14.795 8.799   -0.544 -0.700 H2P  UOQ 66  
UOQ H2PA H2PA H 0 0 N N N 9.078  -0.631  -15.350 9.471   -2.192 -0.695 H2PA UOQ 67  
UOQ H3B  H3B  H 0 1 N N N 20.664 -11.041 -16.963 -10.302 2.203  0.045  H3B  UOQ 68  
UOQ H3P  H3P  H 0 1 N N N 9.877  -1.545  -13.265 8.625   -2.529 1.612  H3P  UOQ 69  
UOQ H3PA H3PA H 0 0 N N N 9.920  -2.766  -14.607 7.953   -0.880 1.606  H3PA UOQ 70  
UOQ HO4A HO4A H 0 0 N N N 22.168 -5.508  -10.082 -5.516  -5.455 1.247  HO4A UOQ 71  
UOQ H4B  H4B  H 0 1 N N N 21.446 -11.606 -14.874 -8.239  1.359  0.770  H4B  UOQ 72  
UOQ HN4P HN4P H 0 0 N N N 12.463 -1.463  -14.088 6.936   -2.263 -0.636 HN4P UOQ 73  
UOQ H5B  H5B  H 0 1 N N N 22.549 -10.635 -13.753 -9.351  -0.535 -0.509 H5B  UOQ 74  
UOQ H5BA H5BA H 0 0 N N N 21.891 -9.083  -14.426 -8.371  -0.082 -1.923 H5BA UOQ 75  
UOQ HN6A HN6A H 0 0 N N N 12.661 -14.863 -16.706 -6.142  7.154  4.906  HN6A UOQ 76  
UOQ HN6B HN6B H 0 0 N N N 14.052 -15.654 -16.378 -6.276  5.479  4.929  HN6B UOQ 77  
UOQ H6P  H6P  H 0 1 N N N 13.989 -4.063  -14.044 4.276   -2.385 -0.223 H6P  UOQ 78  
UOQ H6PA H6PA H 0 0 N N N 14.068 -2.821  -12.725 4.947   -4.033 -0.218 H6PA UOQ 79  
UOQ HO7A HO7A H 0 0 N N N 22.313 -6.426  -17.344 -12.935 0.338  -3.635 HO7A UOQ 80  
UOQ H7P  H7P  H 0 1 N N N 13.079 -4.760  -11.271 4.101   -4.370 2.089  H7P  UOQ 81  
UOQ H7PA H7PA H 0 0 N N N 13.769 -5.802  -12.574 3.430   -2.721 2.083  H7PA UOQ 82  
UOQ H8A  H8A  H 0 1 N N N 18.137 -13.736 -13.807 -7.164  2.009  1.686  H8A  UOQ 83  
UOQ HO8A HO8A H 0 0 N N N 19.563 -7.203  -15.195 -11.379 -0.890 -1.177 HO8A UOQ 84  
UOQ HN8P HN8P H 0 0 N N N 15.358 -3.991  -10.795 2.412   -4.104 -0.159 HN8P UOQ 85  
UOQ HAP  HAP  H 0 1 N N N 18.045 -6.360  -11.357 -0.001  -6.077 1.341  HAP  UOQ 86  
UOQ HOAP HOAP H 0 0 N N N 18.750 -4.488  -10.243 0.694   -4.479 -0.981 HOAP UOQ 87  
UOQ HBW  HBW  H 0 1 N N N 9.674  0.043   -18.556 11.980  -1.172 -1.268 HBW  UOQ 88  
UOQ HBWA HBWA H 0 0 N N N 9.540  -1.763  -18.623 11.308  0.476  -1.273 HBWA UOQ 89  
UOQ HBY  HBY  H 0 1 N N N 6.137  -0.342  -17.747 14.467  -0.161 -1.737 HBY  UOQ 90  
UOQ HBYA HBYA H 0 0 N N N 7.365  0.509   -18.774 13.795  1.488  -1.743 HBYA UOQ 91  
UOQ HBZ  HBZ  H 0 1 N N N 7.679  -2.208  -19.272 15.107  2.029  0.290  HBZ  UOQ 92  
UOQ HBZA HBZA H 0 0 N N N 5.886  -1.896  -19.231 15.779  0.381  0.296  HBZA UOQ 93  
UOQ HCA  HCA  H 0 1 N N N 7.070  0.144   -20.763 16.773  0.778  -1.940 HCA  UOQ 94  
UOQ HCAA HCAA H 0 0 N N N 7.794  -1.435  -21.298 16.102  2.427  -1.946 HCAA UOQ 95  
UOQ HCB  HCB  H 0 1 N N N 5.671  -2.307  -21.844 17.414  2.968  0.088  HCB  UOQ 96  
UOQ HCC  HCC  H 0 1 N N N 5.538  0.540   -22.818 19.080  1.717  -2.143 HCC  UOQ 97  
UOQ HCD  HCD  H 0 1 N N N 4.426  -2.028  -23.876 19.720  3.907  -0.115 HCD  UOQ 98  
UOQ HCE  HCE  H 0 1 N N N 5.069  0.415   -25.507 21.386  2.656  -2.346 HCE  UOQ 99  
UOQ HCF  HCF  H 0 1 N N N 3.929  -0.439  -27.324 22.027  4.846  -0.318 HCF  UOQ 100 
UOQ HCG  HCG  H 0 1 N N N 1.580  -0.604  -26.730 23.021  5.243  -2.554 HCG  UOQ 101 
UOQ HCGA HCGA H 0 0 N N N 2.022  -0.789  -24.998 24.272  4.795  -1.369 HCGA UOQ 102 
UOQ HCP  HCP  H 0 1 N N N 19.830 -4.792  -11.203 -2.423  -5.726 0.614  HCP  UOQ 103 
UOQ HCPA HCPA H 0 0 N N N 19.762 -3.245  -12.180 -1.896  -4.791 -0.806 HCPA UOQ 104 
UOQ HDP  HDP  H 0 1 N N N 19.049 -5.334  -14.707 -0.563  -3.613 3.083  HDP  UOQ 105 
UOQ HDPA HDPA H 0 0 N N N 19.037 -6.658  -13.493 -2.284  -3.524 2.636  HDPA UOQ 106 
UOQ HDPB HDPB H 0 0 N N N 17.491 -6.063  -14.188 -1.518  -5.106 2.921  HDPB UOQ 107 
UOQ HEP  HEP  H 0 1 N N N 18.249 -3.088  -14.100 -0.354  -2.846 -0.519 HEP  UOQ 108 
UOQ HEPA HEPA H 0 0 N N N 16.672 -3.783  -13.595 -1.482  -2.125 0.654  HEPA UOQ 109 
UOQ HEPB HEPB H 0 0 N N N 17.612 -2.763  -12.453 0.218   -2.397 1.106  HEPB UOQ 110 
UOQ H51  H51  H 0 1 N N N 4.831  -0.880  -21.091 18.085  1.319  0.094  H51  UOQ 111 
UOQ H52  H52  H 0 1 N N N 6.619  -0.756  -23.511 18.408  3.365  -2.149 H52  UOQ 112 
UOQ H53  H53  H 0 1 N N N 3.655  -0.392  -23.681 20.392  2.258  -0.109 H53  UOQ 113 
UOQ H54  H54  H 0 1 N N N 5.641  -1.295  -25.750 20.715  4.304  -2.351 H54  UOQ 114 
UOQ H55  H55  H 0 1 N N N 3.554  -1.992  -26.448 22.698  3.197  -0.312 H55  UOQ 115 
UOQ H56  H56  H 0 1 N N N 2.392  0.742   -25.862 23.693  3.595  -2.548 H56  UOQ 116 
# 
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 
UOQ N1A C6A  SING Y N 1   
UOQ O1A HO1A SING N N 2   
UOQ P1A O1A  SING N N 3   
UOQ P1A O2A  DOUB N N 4   
UOQ C1B N9A  SING N N 5   
UOQ C1B O4B  SING N N 6   
UOQ C1B H1B  SING N N 7   
UOQ S1P C2P  SING N N 8   
UOQ C2A N1A  DOUB Y N 9   
UOQ C2A N3A  SING Y N 10  
UOQ C2A H2A  SING N N 11  
UOQ P2A O4A  SING N N 12  
UOQ C2B C1B  SING N N 13  
UOQ C2B C3B  SING N N 14  
UOQ C2B O2B  SING N N 15  
UOQ C2B H2B  SING N N 16  
UOQ O2B HO2B SING N N 17  
UOQ C2P C3P  SING N N 18  
UOQ C2P H2P  SING N N 19  
UOQ C2P H2PA SING N N 20  
UOQ N3A C4A  DOUB Y N 21  
UOQ O3A P1A  SING N N 22  
UOQ O3A P2A  SING N N 23  
UOQ C3B C4B  SING N N 24  
UOQ C3B H3B  SING N N 25  
UOQ O3B C3B  SING N N 26  
UOQ O3B P3B  SING N N 27  
UOQ P3B O8A  SING N N 28  
UOQ C3P N4P  SING N N 29  
UOQ C3P H3P  SING N N 30  
UOQ C3P H3PA SING N N 31  
UOQ C4A C5A  SING Y N 32  
UOQ C4A N9A  SING Y N 33  
UOQ O4A HO4A SING N N 34  
UOQ C4B O4B  SING N N 35  
UOQ C4B C5B  SING N N 36  
UOQ C4B H4B  SING N N 37  
UOQ N4P C5P  SING N N 38  
UOQ N4P HN4P SING N N 39  
UOQ C5A N7A  SING Y N 40  
UOQ O5A P2A  DOUB N N 41  
UOQ C5B O5B  SING N N 42  
UOQ C5B H5B  SING N N 43  
UOQ C5B H5BA SING N N 44  
UOQ O5B P1A  SING N N 45  
UOQ C5P O5P  DOUB N N 46  
UOQ C5P C6P  SING N N 47  
UOQ C6A C5A  DOUB Y N 48  
UOQ C6A N6A  SING N N 49  
UOQ N6A HN6A SING N N 50  
UOQ N6A HN6B SING N N 51  
UOQ O6A P2A  SING N N 52  
UOQ O6A CCP  SING N N 53  
UOQ C6P C7P  SING N N 54  
UOQ C6P H6P  SING N N 55  
UOQ C6P H6PA SING N N 56  
UOQ N7A C8A  DOUB Y N 57  
UOQ O7A P3B  SING N N 58  
UOQ O7A HO7A SING N N 59  
UOQ C7P N8P  SING N N 60  
UOQ C7P H7P  SING N N 61  
UOQ C7P H7PA SING N N 62  
UOQ C8A H8A  SING N N 63  
UOQ O8A HO8A SING N N 64  
UOQ N8P HN8P SING N N 65  
UOQ N9A C8A  SING Y N 66  
UOQ O9A P3B  DOUB N N 67  
UOQ C9P N8P  SING N N 68  
UOQ C9P CAP  SING N N 69  
UOQ O9P C9P  DOUB N N 70  
UOQ CAP OAP  SING N N 71  
UOQ CAP HAP  SING N N 72  
UOQ OAP HOAP SING N N 73  
UOQ CBP CAP  SING N N 74  
UOQ CBP CCP  SING N N 75  
UOQ CBW S1P  SING N N 76  
UOQ CBW CBX  SING N N 77  
UOQ CBW HBW  SING N N 78  
UOQ CBW HBWA SING N N 79  
UOQ CBX OCH  DOUB N N 80  
UOQ CBY CBX  SING N N 81  
UOQ CBY HBY  SING N N 82  
UOQ CBY HBYA SING N N 83  
UOQ CBZ CBY  SING N N 84  
UOQ CBZ HBZ  SING N N 85  
UOQ CBZ HBZA SING N N 86  
UOQ CCA CBZ  SING N N 87  
UOQ CCA HCA  SING N N 88  
UOQ CCA HCAA SING N N 89  
UOQ CCB CCA  SING N N 90  
UOQ CCB HCB  SING N N 91  
UOQ CCC CCB  SING N N 92  
UOQ CCC HCC  SING N N 93  
UOQ CCD CCC  SING N N 94  
UOQ CCD HCD  SING N N 95  
UOQ CCE CCD  SING N N 96  
UOQ CCE HCE  SING N N 97  
UOQ CCF CCE  SING N N 98  
UOQ CCF CCG  SING N N 99  
UOQ CCF HCF  SING N N 100 
UOQ CCG HCG  SING N N 101 
UOQ CCG HCGA SING N N 102 
UOQ CCP HCP  SING N N 103 
UOQ CCP HCPA SING N N 104 
UOQ CDP CBP  SING N N 105 
UOQ CDP HDP  SING N N 106 
UOQ CDP HDPA SING N N 107 
UOQ CDP HDPB SING N N 108 
UOQ CEP CBP  SING N N 109 
UOQ CEP HEP  SING N N 110 
UOQ CEP HEPA SING N N 111 
UOQ CEP HEPB SING N N 112 
UOQ CCB H51  SING N N 113 
UOQ CCC H52  SING N N 114 
UOQ CCD H53  SING N N 115 
UOQ CCE H54  SING N N 116 
UOQ CCF H55  SING N N 117 
UOQ CCG H56  SING N N 118 
# 
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 
UOQ SMILES           ACDLabs              12.01 "O=C(CCCCCCCCC)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" 
UOQ InChI            InChI                1.03  
;InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-20,22,25-27,31,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t22-,25+,26+,27+,31+/m1/s1
;
UOQ InChIKey         InChI                1.03  JYQFMIDTWJSOBJ-BDQXTIGLSA-N 
UOQ SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCC(=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" 
UOQ SMILES           CACTVS               3.370 "CCCCCCCCCC(=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" 
UOQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCC(=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" 
UOQ SMILES           "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCC(=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 
UOQ "SYSTEMATIC NAME" ACDLabs              12.01 
"[(2R,3R,4S,5S)-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-oxoundecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)" 
UOQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 
;[[(2R,3R,4S,5S)-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-oxidanylideneundecylsulfanyl)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 
UOQ "Create component" 2011-06-10 RCSB 
UOQ "Initial release"  2014-07-30 RCSB 
# 
