data_A1IZD
# 
_chem_comp.id                                    A1IZD 
_chem_comp.name                                  "(S)-ketoprofenoyl-CoA" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H48 N7 O18 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-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] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        1003.799 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZD 
_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        9I30 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IZD C4  C1  C 0 1 N N N N N N -89.822  244.901 -28.112 -7.036  1.995  -0.690 C4  A1IZD 1   
A1IZD C14 C2  C 0 1 N N N N N N -90.763  238.629 -32.380 2.592   5.274  1.244  C14 A1IZD 2   
A1IZD C5  C3  C 0 1 N N N N N N -89.636  243.398 -28.395 -6.036  3.099  -1.034 C5  A1IZD 3   
A1IZD C6  C4  C 0 1 N N N N N N -87.672  243.492 -29.855 -4.066  4.136  -0.043 C6  A1IZD 4   
A1IZD C11 C5  C 0 1 N N N N N N -89.968  239.770 -31.736 1.911   5.233  2.614  C11 A1IZD 5   
A1IZD C7  C6  C 0 1 N N N N N N -86.229  243.094 -30.068 -3.053  4.260  1.066  C7  A1IZD 6   
A1IZD C8  C7  C 0 1 N N N N N N -85.917  242.463 -31.430 -2.052  5.365  0.721  C8  A1IZD 7   
A1IZD C9  C8  C 0 1 N N N N N N -87.529  240.619 -31.784 -0.082  6.401  1.712  C9  A1IZD 8   
A1IZD C10 C9  C 0 1 N N R N N N -88.724  240.136 -32.612 0.996   6.450  2.764  C10 A1IZD 9   
A1IZD C12 C10 C 0 1 N N N N N N -89.596  239.161 -30.376 1.082   3.953  2.734  C12 A1IZD 10  
A1IZD C13 C11 C 0 1 N N N N N N -90.823  241.037 -31.546 2.975   5.256  3.713  C13 A1IZD 11  
A1IZD N1  N1  N 0 1 N N N N N N -88.249  243.051 -28.728 -5.051  3.220  0.044  N1  A1IZD 12  
A1IZD N2  N2  N 0 1 N N N N N N -87.077  241.846 -32.071 -1.067  5.485  1.799  N2  A1IZD 13  
A1IZD C3  C12 C 0 1 N N N N N N -91.736  245.202 -26.058 -9.222  0.579  -1.399 C3  A1IZD 14  
A1IZD N3  N3  N 0 1 Y N N N N N -90.954  241.139 -42.733 7.081   -4.040 1.356  N3  A1IZD 15  
A1IZD C1  C13 C 0 1 N N N N N N -93.170  245.885 -24.106 -9.939  -0.445 -3.541 C1  A1IZD 16  
A1IZD C2  C14 C 0 1 N N S N N N -93.185  245.293 -25.515 -10.409 0.082  -2.183 C2  A1IZD 17  
A1IZD O1  O1  O 0 1 N N N N N N -90.834  244.895 -25.254 -8.953  0.080  -0.326 O1  A1IZD 18  
A1IZD S1  S1  S 0 1 N N N N N N -91.540  245.484 -27.843 -8.253  1.846  -2.021 S1  A1IZD 19  
A1IZD O2  O2  O 0 1 N N N N N N -88.298  244.199 -30.688 -3.995  4.860  -1.013 O2  A1IZD 20  
A1IZD O3  O3  O 0 1 N N N N N N -87.037  239.876 -30.910 -0.063  7.186  0.788  O3  A1IZD 21  
A1IZD O4  O4  O 0 1 N N N N N N -89.121  241.104 -33.587 1.762   7.645  2.606  O4  A1IZD 22  
A1IZD O5  O5  O 0 1 N N N N N N -91.056  238.926 -33.768 3.447   4.137  1.103  O5  A1IZD 23  
A1IZD P1  P1  P 0 1 N N N N N N -91.235  237.854 -34.953 4.322   3.857  -0.218 P1  A1IZD 24  
A1IZD O6  O6  O 0 1 N N N N N N -90.420  236.609 -34.811 3.341   3.582  -1.464 O6  A1IZD 25  
A1IZD O7  O7  O 0 1 N N N N N N -92.696  237.918 -35.178 5.169   5.036  -0.508 O7  A1IZD 26  
A1IZD O8  O8  O 0 1 N N N N N N -90.454  238.721 -36.062 5.259   2.570  0.022  O8  A1IZD 27  
A1IZD P2  P2  P 0 1 N N N N N N -88.898  238.767 -36.474 6.601   2.017  -0.676 P2  A1IZD 28  
A1IZD O9  O9  O 0 1 N N N N N N -88.061  237.632 -35.995 7.873   2.821  -0.105 O9  A1IZD 29  
A1IZD O10 O10 O 0 1 N N N N N N -88.282  240.097 -36.182 6.511   2.213  -2.141 O10 A1IZD 30  
A1IZD O11 O11 O 0 1 N N N N N N -89.103  238.677 -38.061 6.767   0.449  -0.353 O11 A1IZD 31  
A1IZD C15 C15 C 0 1 N N N N N N -90.305  239.210 -38.666 7.804   -0.356 -0.917 C15 A1IZD 32  
A1IZD C16 C16 C 0 1 N N S N N N -89.982  239.491 -40.112 7.672   -1.791 -0.403 C16 A1IZD 33  
A1IZD O12 O12 O 0 1 N N N N N N -91.178  239.730 -40.874 7.965   -1.849 1.010  O12 A1IZD 34  
A1IZD C17 C17 C 0 1 N N R N N N -90.722  239.779 -42.236 8.298   -3.229 1.273  C17 A1IZD 35  
A1IZD C18 C18 C 0 1 Y N N N N N -90.675  242.336 -42.122 5.853   -3.704 0.871  C18 A1IZD 36  
A1IZD N4  N4  N 0 1 Y N N N N N -91.084  243.380 -42.804 5.001   -4.656 1.117  N4  A1IZD 37  
A1IZD C19 C19 C 0 1 Y N N N N N -91.694  242.840 -43.924 5.626   -5.661 1.775  C19 A1IZD 38  
A1IZD C20 C20 C 0 1 Y N N N N N -92.342  243.425 -45.027 5.227   -6.910 2.281  C20 A1IZD 39  
A1IZD N5  N5  N 0 1 N N N N N N -92.514  244.735 -45.191 3.917   -7.339 2.156  N5  A1IZD 40  
A1IZD N6  N6  N 0 1 Y N N N N N -92.869  242.588 -45.955 6.137   -7.669 2.883  N6  A1IZD 41  
A1IZD C21 C21 C 0 1 Y N N N N N -92.711  241.269 -45.798 7.389   -7.269 3.006  C21 A1IZD 42  
A1IZD N7  N7  N 0 1 Y N N N N N -92.113  240.612 -44.812 7.808   -6.108 2.548  N7  A1IZD 43  
A1IZD C22 C22 C 0 1 Y N N N N N -91.626  241.459 -43.889 6.970   -5.281 1.931  C22 A1IZD 44  
A1IZD C23 C23 C 0 1 N N R N N N -89.274  239.279 -42.273 9.155   -3.667 0.064  C23 A1IZD 45  
A1IZD O13 O13 O 0 1 N N N N N N -89.010  238.518 -43.427 10.546  -3.520 0.356  O13 A1IZD 46  
A1IZD C24 C24 C 0 1 N N S N N N -89.252  238.463 -40.986 8.731   -2.699 -1.066 C24 A1IZD 47  
A1IZD O14 O14 O 0 1 N N N N N N -89.958  237.222 -41.161 9.848   -1.924 -1.507 O14 A1IZD 48  
A1IZD P3  P3  P 0 1 N N N N N N -89.382  235.701 -41.329 10.372  -1.927 -3.029 P3  A1IZD 49  
A1IZD O15 O15 O 0 1 N N N N N N -88.741  235.551 -42.678 10.656  -3.318 -3.450 O15 A1IZD 50  
A1IZD O16 O16 O 0 1 N N N N N N -90.649  234.888 -41.097 9.242   -1.296 -3.987 O16 A1IZD 51  
A1IZD O17 O17 O 0 1 N N N N N N -88.234  235.338 -40.388 11.717  -1.049 -3.135 O17 A1IZD 52  
A1IZD C25 C25 C 0 1 Y N N N N N -94.143  245.906 -26.537 -11.086 -1.027 -1.421 C25 A1IZD 53  
A1IZD C26 C26 C 0 1 Y N N N N N -93.908  247.164 -27.083 -10.385 -2.179 -1.109 C26 A1IZD 54  
A1IZD C27 C27 C 0 1 Y N N N N N -94.779  247.704 -28.015 -11.000 -3.203 -0.410 C27 A1IZD 55  
A1IZD C28 C28 C 0 1 Y N N N N N -95.892  246.994 -28.422 -12.317 -3.082 -0.019 C28 A1IZD 56  
A1IZD C29 C29 C 0 1 Y N N N N N -96.158  245.730 -27.898 -13.031 -1.922 -0.330 C29 A1IZD 57  
A1IZD C30 C30 C 0 1 N N N N N N -97.377  244.966 -28.303 -14.442 -1.785 0.085  C30 A1IZD 58  
A1IZD O18 O18 O 0 1 N N N N N N -97.275  243.756 -28.480 -14.941 -0.682 0.187  O18 A1IZD 59  
A1IZD C31 C31 C 0 1 Y N N N N N -98.696  245.664 -28.476 -15.246 -2.990 0.377  C31 A1IZD 60  
A1IZD C32 C32 C 0 1 Y N N N N N -98.971  246.914 -27.904 -16.381 -2.897 1.187  C32 A1IZD 61  
A1IZD C33 C33 C 0 1 Y N N N N N -100.198 247.538 -28.100 -17.127 -4.025 1.454  C33 A1IZD 62  
A1IZD C34 C34 C 0 1 Y N N N N N -101.171 246.920 -28.859 -16.755 -5.247 0.922  C34 A1IZD 63  
A1IZD C35 C35 C 0 1 Y N N N N N -100.915 245.692 -29.437 -15.632 -5.346 0.119  C35 A1IZD 64  
A1IZD C36 C36 C 0 1 Y N N N N N -99.691  245.062 -29.247 -14.879 -4.225 -0.161 C36 A1IZD 65  
A1IZD C37 C37 C 0 1 Y N N N N N -95.266  245.187 -26.969 -12.402 -0.890 -1.031 C37 A1IZD 66  
A1IZD H6  H1  H 0 1 N N N N N N -89.243  245.144 -27.209 -6.507  1.049  -0.573 H6  A1IZD 67  
A1IZD H5  H2  H 0 1 N N N N N N -89.413  245.455 -28.970 -7.545  2.243  0.242  H5  A1IZD 68  
A1IZD H24 H3  H 0 1 N N N N N N -91.708  238.494 -31.833 1.833   5.257  0.461  H24 A1IZD 69  
A1IZD H23 H4  H 0 1 N N N N N N -90.172  237.703 -32.326 3.182   6.186  1.159  H23 A1IZD 70  
A1IZD H8  H5  H 0 1 N N N N N N -90.282  243.117 -29.240 -5.527  2.851  -1.965 H8  A1IZD 71  
A1IZD H7  H6  H 0 1 N N N N N N -89.935  242.832 -27.501 -6.565  4.045  -1.150 H7  A1IZD 72  
A1IZD H11 H7  H 0 1 N N N N N N -85.958  242.368 -29.287 -3.562  4.508  1.997  H11 A1IZD 73  
A1IZD H10 H8  H 0 1 N N N N N N -85.609  243.996 -29.961 -2.524  3.314  1.182  H10 A1IZD 74  
A1IZD H13 H9  H 0 1 N N N N N N -85.147  241.690 -31.287 -1.543  5.116  -0.210 H13 A1IZD 75  
A1IZD H12 H10 H 0 1 N N N N N N -85.529  243.248 -32.096 -2.581  6.311  0.605  H12 A1IZD 76  
A1IZD H15 H11 H 0 1 N N N N N N -88.415  239.218 -33.132 0.538   6.440  3.754  H15 A1IZD 77  
A1IZD H18 H12 H 0 1 N N N N N N -90.513  238.929 -29.815 1.747   3.090  2.755  H18 A1IZD 78  
A1IZD H19 H13 H 0 1 N N N N N N -89.019  238.238 -30.533 0.497   3.984  3.653  H19 A1IZD 79  
A1IZD H17 H14 H 0 1 N N N N N N -88.990  239.880 -29.806 0.410   3.874  1.879  H17 A1IZD 80  
A1IZD H21 H15 H 0 1 N N N N N N -91.703  240.797 -30.931 3.622   6.122  3.574  H21 A1IZD 81  
A1IZD H22 H16 H 0 1 N N N N N N -90.225  241.811 -31.043 2.490   5.318  4.687  H22 A1IZD 82  
A1IZD H20 H17 H 0 1 N N N N N N -91.152  241.408 -32.528 3.571   4.345  3.661  H20 A1IZD 83  
A1IZD H9  H18 H 0 1 N N N N N N -87.724  242.474 -28.102 -5.108  2.641  0.820  H9  A1IZD 84  
A1IZD H14 H19 H 0 1 N N N N N N -87.563  242.374 -32.768 -1.124  4.906  2.575  H14 A1IZD 85  
A1IZD H1  H20 H 0 1 N N N N N N -92.437  245.345 -23.489 -10.797 -0.804 -4.108 H1  A1IZD 86  
A1IZD H2  H21 H 0 1 N N N N N N -92.893  246.948 -24.158 -9.448  0.358  -4.092 H2  A1IZD 87  
A1IZD H3  H22 H 0 1 N N N N N N -94.170  245.788 -23.657 -9.235  -1.263 -3.389 H3  A1IZD 88  
A1IZD H4  H23 H 0 1 N N N N N N -93.514  244.251 -25.392 -11.112 0.901  -2.335 H4  A1IZD 89  
A1IZD H16 H24 H 0 1 N N N N N N -88.862  240.808 -34.452 2.199   7.721  1.746  H16 A1IZD 90  
A1IZD H45 H25 H 0 1 N N N N N N -90.985  235.849 -34.887 2.756   2.822  -1.344 H45 A1IZD 91  
A1IZD H46 H26 H 0 1 N N N N N N -87.274  237.970 -35.584 7.994   2.738  0.851  H46 A1IZD 92  
A1IZD H26 H27 H 0 1 N N N N N N -90.604  240.139 -38.158 7.720   -0.350 -2.003 H26 A1IZD 93  
A1IZD H25 H28 H 0 1 N N N N N N -91.121  238.475 -38.597 8.775   0.046  -0.626 H25 A1IZD 94  
A1IZD H27 H29 H 0 1 N N N N N N -89.378  240.410 -40.134 6.669   -2.172 -0.599 H27 A1IZD 95  
A1IZD H28 H30 H 0 1 N N N N N N -91.328  239.084 -42.836 8.872   -3.312 2.196  H28 A1IZD 96  
A1IZD H29 H31 H 0 1 N N N N N N -90.168  242.411 -41.172 5.621   -2.782 0.357  H29 A1IZD 97  
A1IZD H30 H32 H 0 1 N N N N N N -93.038  244.901 -46.026 3.263   -6.775 1.715  H30 A1IZD 98  
A1IZD H31 H33 H 0 1 N N N N N N -93.011  245.107 -44.407 3.654   -8.203 2.510  H31 A1IZD 99  
A1IZD H32 H34 H 0 1 N N N N N N -93.128  240.654 -46.582 8.096   -7.918 3.502  H32 A1IZD 100 
A1IZD H33 H35 H 0 1 N N N N N N -88.585  240.132 -42.185 8.928   -4.697 -0.212 H33 A1IZD 101 
A1IZD H34 H36 H 0 1 N N N N N N -88.106  238.227 -43.415 10.851  -4.060 1.097  H34 A1IZD 102 
A1IZD H35 H37 H 0 1 N N N N N N -88.221  238.311 -40.633 8.297   -3.252 -1.899 H35 A1IZD 103 
A1IZD H47 H38 H 0 1 N N N N N N -90.851  234.386 -41.878 9.006   -0.385 -3.768 H47 A1IZD 104 
A1IZD H48 H39 H 0 1 N N N N N N -87.461  235.126 -40.898 12.090  -1.007 -4.027 H48 A1IZD 105 
A1IZD H36 H40 H 0 1 N N N N N N -93.038  247.725 -26.777 -9.354  -2.279 -1.414 H36 A1IZD 106 
A1IZD H37 H41 H 0 1 N N N N N N -94.587  248.684 -28.425 -10.447 -4.099 -0.170 H37 A1IZD 107 
A1IZD H38 H42 H 0 1 N N N N N N -96.562  247.422 -29.153 -12.795 -3.882 0.526  H38 A1IZD 108 
A1IZD H39 H43 H 0 1 N N N N N N -98.218  247.400 -27.302 -16.672 -1.944 1.603  H39 A1IZD 109 
A1IZD H40 H44 H 0 1 N N N N N N -100.389 248.505 -27.659 -18.004 -3.955 2.081  H40 A1IZD 110 
A1IZD H41 H45 H 0 1 N N N N N N -102.130 247.395 -29.001 -17.343 -6.128 1.135  H41 A1IZD 111 
A1IZD H42 H46 H 0 1 N N N N N N -101.673 245.217 -30.042 -15.350 -6.303 -0.296 H42 A1IZD 112 
A1IZD H43 H47 H 0 1 N N N N N N -99.508  244.099 -29.700 -14.004 -4.304 -0.789 H43 A1IZD 113 
A1IZD H44 H48 H 0 1 N N N N N N -95.445  244.197 -26.577 -12.948 0.009  -1.275 H44 A1IZD 114 
# 
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 
A1IZD N6  C21 DOUB Y N 1   
A1IZD N6  C20 SING Y N 2   
A1IZD C21 N7  SING Y N 3   
A1IZD N5  C20 SING N N 4   
A1IZD C20 C19 DOUB Y N 5   
A1IZD N7  C22 DOUB Y N 6   
A1IZD C19 C22 SING Y N 7   
A1IZD C19 N4  SING Y N 8   
A1IZD C22 N3  SING Y N 9   
A1IZD O13 C23 SING N N 10  
A1IZD N4  C18 DOUB Y N 11  
A1IZD N3  C17 SING N N 12  
A1IZD N3  C18 SING Y N 13  
A1IZD O15 P3  DOUB N N 14  
A1IZD C23 C17 SING N N 15  
A1IZD C23 C24 SING N N 16  
A1IZD C17 O12 SING N N 17  
A1IZD P3  O14 SING N N 18  
A1IZD P3  O16 SING N N 19  
A1IZD P3  O17 SING N N 20  
A1IZD O14 C24 SING N N 21  
A1IZD C24 C16 SING N N 22  
A1IZD O12 C16 SING N N 23  
A1IZD C16 C15 SING N N 24  
A1IZD C15 O11 SING N N 25  
A1IZD O11 P2  SING N N 26  
A1IZD P2  O10 DOUB N N 27  
A1IZD P2  O8  SING N N 28  
A1IZD P2  O9  SING N N 29  
A1IZD O8  P1  SING N N 30  
A1IZD O7  P1  DOUB N N 31  
A1IZD P1  O6  SING N N 32  
A1IZD P1  O5  SING N N 33  
A1IZD O5  C14 SING N N 34  
A1IZD O4  C10 SING N N 35  
A1IZD C10 C9  SING N N 36  
A1IZD C10 C11 SING N N 37  
A1IZD C14 C11 SING N N 38  
A1IZD N2  C9  SING N N 39  
A1IZD N2  C8  SING N N 40  
A1IZD C9  O3  DOUB N N 41  
A1IZD C11 C13 SING N N 42  
A1IZD C11 C12 SING N N 43  
A1IZD C8  C7  SING N N 44  
A1IZD O2  C6  DOUB N N 45  
A1IZD C7  C6  SING N N 46  
A1IZD C6  N1  SING N N 47  
A1IZD C35 C36 DOUB Y N 48  
A1IZD C35 C34 SING Y N 49  
A1IZD C36 C31 SING Y N 50  
A1IZD C34 C33 DOUB Y N 51  
A1IZD N1  C5  SING N N 52  
A1IZD O18 C30 DOUB N N 53  
A1IZD C31 C30 SING N N 54  
A1IZD C31 C32 DOUB Y N 55  
A1IZD C28 C27 DOUB Y N 56  
A1IZD C28 C29 SING Y N 57  
A1IZD C5  C4  SING N N 58  
A1IZD C30 C29 SING N N 59  
A1IZD C4  S1  SING N N 60  
A1IZD C33 C32 SING Y N 61  
A1IZD C27 C26 SING Y N 62  
A1IZD C29 C37 DOUB Y N 63  
A1IZD S1  C3  SING N N 64  
A1IZD C26 C25 DOUB Y N 65  
A1IZD C37 C25 SING Y N 66  
A1IZD C25 C2  SING N N 67  
A1IZD C3  C2  SING N N 68  
A1IZD C3  O1  DOUB N N 69  
A1IZD C2  C1  SING N N 70  
A1IZD C4  H6  SING N N 71  
A1IZD C4  H5  SING N N 72  
A1IZD C14 H24 SING N N 73  
A1IZD C14 H23 SING N N 74  
A1IZD C5  H8  SING N N 75  
A1IZD C5  H7  SING N N 76  
A1IZD C7  H11 SING N N 77  
A1IZD C7  H10 SING N N 78  
A1IZD C8  H13 SING N N 79  
A1IZD C8  H12 SING N N 80  
A1IZD C10 H15 SING N N 81  
A1IZD C12 H18 SING N N 82  
A1IZD C12 H19 SING N N 83  
A1IZD C12 H17 SING N N 84  
A1IZD C13 H21 SING N N 85  
A1IZD C13 H22 SING N N 86  
A1IZD C13 H20 SING N N 87  
A1IZD N1  H9  SING N N 88  
A1IZD N2  H14 SING N N 89  
A1IZD C1  H1  SING N N 90  
A1IZD C1  H2  SING N N 91  
A1IZD C1  H3  SING N N 92  
A1IZD C2  H4  SING N N 93  
A1IZD O4  H16 SING N N 94  
A1IZD O6  H45 SING N N 95  
A1IZD O9  H46 SING N N 96  
A1IZD C15 H26 SING N N 97  
A1IZD C15 H25 SING N N 98  
A1IZD C16 H27 SING N N 99  
A1IZD C17 H28 SING N N 100 
A1IZD C18 H29 SING N N 101 
A1IZD N5  H30 SING N N 102 
A1IZD N5  H31 SING N N 103 
A1IZD C21 H32 SING N N 104 
A1IZD C23 H33 SING N N 105 
A1IZD O13 H34 SING N N 106 
A1IZD C24 H35 SING N N 107 
A1IZD O16 H47 SING N N 108 
A1IZD O17 H48 SING N N 109 
A1IZD C26 H36 SING N N 110 
A1IZD C27 H37 SING N N 111 
A1IZD C28 H38 SING N N 112 
A1IZD C32 H39 SING N N 113 
A1IZD C33 H40 SING N N 114 
A1IZD C34 H41 SING N N 115 
A1IZD C35 H42 SING N N 116 
A1IZD C36 H43 SING N N 117 
A1IZD C37 H44 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 
A1IZD InChI            InChI                1.06  "InChI=1S/C37H48N7O18P3S/c1-21(23-10-7-11-24(16-23)28(46)22-8-5-4-6-9-22)36(50)66-15-14-39-26(45)12-13-40-34(49)31(48)37(2,3)18-59-65(56,57)62-64(54,55)58-17-25-30(61-63(51,52)53)29(47)35(60-25)44-20-43-27-32(38)41-19-42-33(27)44/h4-11,16,19-21,25,29-31,35,47-48H,12-15,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t21-,25-,29+,30+,31-,35+/m0/s1" 
A1IZD InChIKey         InChI                1.06  LSGSFYULVWAIJK-QWSOWZNZSA-N                                                                                                                                                                                                                                                                                                                                                                
A1IZD SMILES_CANONICAL CACTVS               3.385 "C[C@H](C(=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)c4cccc(c4)C(=O)c5ccccc5"                                                                                                                                                                                                                                  
A1IZD SMILES           CACTVS               3.385 "C[CH](C(=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)c4cccc(c4)C(=O)c5ccccc5"                                                                                                                                                                                                                                          
A1IZD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O"                                                                                                                                                                                                                                       
A1IZD SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O"                                                                                                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IZD 
_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        "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-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] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IZD 
_pdbx_chem_comp_synonyms.name         "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-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] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZD "Create component" 2025-01-22 PDBE 
A1IZD "Initial release"  2025-06-11 RCSB 
# 
