data_A1IZA
# 
_chem_comp.id                                    A1IZA 
_chem_comp.name                                  "(S)-Flurbiprofenoyl-CoA" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H47 F N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},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-fluoranyl-4-phenyl-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                        993.780 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZA 
_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        9I2W 
_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 
A1IZA C4  C1  C 0 1 N N N N N N -31.803 89.795  -28.034 -7.116  2.265  -0.892 C4  A1IZA 1   
A1IZA C14 C2  C 0 1 N N N N N N -37.987 90.679  -32.642 2.298   5.793  0.600  C14 A1IZA 2   
A1IZA C5  C3  C 0 1 N N N N N N -33.254 89.712  -28.487 -6.117  3.307  -1.400 C5  A1IZA 3   
A1IZA C6  C4  C 0 1 N N N N N N -33.177 87.698  -29.843 -4.174  4.515  -0.562 C6  A1IZA 4   
A1IZA C11 C5  C 0 1 N N N N N N -36.818 89.936  -31.980 1.737   6.104  1.989  C11 A1IZA 5   
A1IZA C7  C6  C 0 1 N N N N N N -33.632 86.264  -29.996 -3.182  4.833  0.527  C7  A1IZA 6   
A1IZA C8  C7  C 0 1 N N N N N N -34.186 85.874  -31.359 -2.184  5.875  0.019  C8  A1IZA 7   
A1IZA C9  C8  C 0 1 N N N N N N -35.944 87.521  -31.846 -0.240  7.083  0.857  C9  A1IZA 8   
A1IZA C10 C9  C 0 1 N N R N N N -36.378 88.659  -32.769 0.815   7.322  1.906  C10 A1IZA 9   
A1IZA C12 C10 C 0 1 N N N N N N -37.468 89.578  -30.634 0.944   4.899  2.500  C12 A1IZA 10  
A1IZA C13 C11 C 0 1 N N N N N N -35.585 90.839  -31.770 2.889   6.401  2.951  C13 A1IZA 11  
A1IZA N1  N1  N 0 1 N N N N N N -33.655 88.333  -28.768 -5.153  3.616  -0.340 N1  A1IZA 12  
A1IZA N2  N2  N 0 1 N N N N N N -34.745 86.999  -32.102 -1.220  6.184  1.078  N2  A1IZA 13  
A1IZA C3  C12 C 0 1 N N N N N N -31.416 91.788  -26.181 -9.277  0.728  -1.391 C3  A1IZA 14  
A1IZA N3  N3  N 0 1 Y N N N N N -35.431 90.967  -42.767 5.385   -4.379 -0.450 N3  A1IZA 15  
A1IZA C1  C13 C 0 1 N N N N N N -30.913 93.274  -24.368 -9.947  -0.646 -3.344 C1  A1IZA 16  
A1IZA C2  C14 C 0 1 N N S N N N -31.456 93.272  -25.796 -10.446 0.095  -2.102 C2  A1IZA 17  
A1IZA O1  O1  O 0 1 N N N N N N -31.692 90.921  -25.343 -9.024  0.418  -0.245 O1  A1IZA 18  
A1IZA S1  S1  S 0 1 N N N N N N -31.060 91.459  -27.866 -8.307  1.883  -2.200 S1  A1IZA 19  
A1IZA O2  O2  O 0 1 N N N N N N -32.361 88.258  -30.646 -4.090  5.068  -1.639 O2  A1IZA 20  
A1IZA O3  O3  O 0 1 N N N N N N -36.682 87.131  -30.923 -0.207  7.699  -0.188 O3  A1IZA 21  
A1IZA O4  O4  O 0 1 N N N N N N -35.330 88.990  -33.689 1.582   8.476  1.556  O4  A1IZA 22  
A1IZA O5  O5  O 0 1 N N N N N N -37.675 91.210  -33.944 3.159   4.655  0.678  O5  A1IZA 23  
A1IZA P1  P1  P 0 1 N N N N N N -38.768 91.310  -35.115 3.926   4.046  -0.600 P1  A1IZA 24  
A1IZA O6  O6  O 0 1 N N N N N N -38.707 92.772  -35.326 4.723   5.110  -1.250 O6  A1IZA 25  
A1IZA O7  O7  O 0 1 N N N N N N -40.001 90.470  -35.000 2.848   3.468  -1.647 O7  A1IZA 26  
A1IZA O8  O8  O 0 1 N N N N N N -37.876 90.568  -36.201 4.903   2.858  -0.124 O8  A1IZA 27  
A1IZA P2  P2  P 0 1 N N N N N N -37.903 89.001  -36.568 6.190   2.142  -0.773 P2  A1IZA 28  
A1IZA O9  O9  O 0 1 N N N N N N -36.584 88.396  -36.228 5.975   1.960  -2.225 O9  A1IZA 29  
A1IZA O10 O10 O 0 1 N N N N N N -39.046 88.145  -36.134 7.492   3.059  -0.534 O10 A1IZA 30  
A1IZA O11 O11 O 0 1 N N N N N N -37.969 89.209  -38.158 6.412   0.706  -0.079 O11 A1IZA 31  
A1IZA C15 C15 C 0 1 N N N N N N -37.102 90.190  -38.802 7.413   -0.220 -0.508 C15 A1IZA 32  
A1IZA C16 C16 C 0 1 N N R N N N -37.759 90.674  -40.080 7.351   -1.477 0.361  C16 A1IZA 33  
A1IZA O12 O12 O 0 1 N N N N N N -36.752 91.332  -40.879 6.117   -2.175 0.123  O12 A1IZA 34  
A1IZA C17 C17 C 0 1 N N R N N N -36.770 90.799  -42.206 6.399   -3.585 0.249  C17 A1IZA 35  
A1IZA C18 C18 C 0 1 Y N N N N N -34.212 90.651  -42.224 4.536   -3.930 -1.418 C18 A1IZA 36  
A1IZA N4  N4  N 0 1 Y N N N N N -33.198 91.038  -42.957 3.769   -4.901 -1.821 N4  A1IZA 37  
A1IZA C19 C19 C 0 1 Y N N N N N -33.789 91.675  -44.035 4.075   -6.031 -1.139 C19 A1IZA 38  
A1IZA C20 C20 C 0 1 Y N N N N N -33.252 92.314  -45.165 3.596   -7.352 -1.149 C20 A1IZA 39  
A1IZA N5  N5  N 0 1 N N N N N N -31.947 92.449  -45.390 2.570   -7.727 -1.998 N5  A1IZA 40  
A1IZA N6  N6  N 0 1 Y N N N N N -34.124 92.876  -46.038 4.152   -8.233 -0.324 N6  A1IZA 41  
A1IZA C21 C21 C 0 1 Y N N N N N -35.436 92.760  -45.805 5.132   -7.885 0.490  C21 A1IZA 42  
A1IZA N7  N7  N 0 1 Y N N N N N -36.051 92.169  -44.789 5.612   -6.660 0.534  N7  A1IZA 43  
A1IZA C22 C22 C 0 1 Y N N N N N -35.165 91.644  -43.926 5.119   -5.710 -0.255 C22 A1IZA 44  
A1IZA C23 C23 C 0 1 N N R N N N -37.303 89.384  -42.054 7.781   -3.740 -0.436 C23 A1IZA 45  
A1IZA O13 O13 O 0 1 N N N N N N -37.719 88.951  -43.324 8.473   -4.885 0.065  O13 A1IZA 46  
A1IZA C24 C24 C 0 1 N N S N N N -38.408 89.631  -41.019 8.500   -2.432 -0.015 C24 A1IZA 47  
A1IZA O14 O14 O 0 1 N N N N N N -39.601 90.132  -41.644 9.349   -2.668 1.110  O14 A1IZA 48  
A1IZA P3  P3  P 0 1 N N N N N N -41.082 89.471  -41.500 10.934  -2.386 1.088  P3  A1IZA 49  
A1IZA O15 O15 O 0 1 N N N N N N -41.934 90.532  -40.832 11.196  -0.807 0.909  O15 A1IZA 50  
A1IZA O16 O16 O 0 1 N N N N N N -41.071 88.146  -40.769 11.587  -2.885 2.472  O16 A1IZA 51  
A1IZA O17 O17 O 0 1 N N N N N N -41.508 89.104  -42.905 11.549  -3.119 -0.041 O17 A1IZA 52  
A1IZA C25 C25 C 0 1 Y N N N N N -30.883 94.371  -26.703 -11.129 -0.879 -1.176 C25 A1IZA 53  
A1IZA C26 C26 C 0 1 Y N N N N N -29.534 94.448  -27.024 -12.458 -0.693 -0.841 C26 A1IZA 54  
A1IZA C27 C27 C 0 1 Y N N N N N -29.041 95.506  -27.807 -13.090 -1.581 0.005  C27 A1IZA 55  
A1IZA C28 C28 C 0 1 Y N N N N N -29.861 96.519  -28.311 -12.388 -2.667 0.524  C28 A1IZA 56  
A1IZA C29 C29 C 0 1 Y N N N N N -29.334 97.685  -29.083 -13.061 -3.622 1.439  C29 A1IZA 57  
A1IZA C30 C30 C 0 1 Y N N N N N -28.527 98.636  -28.435 -13.781 -3.150 2.535  C30 A1IZA 58  
A1IZA C31 C31 C 0 1 Y N N N N N -28.034 99.751  -29.101 -14.405 -4.043 3.382  C31 A1IZA 59  
A1IZA C32 C32 C 0 1 Y N N N N N -28.360 99.954  -30.425 -14.317 -5.403 3.145  C32 A1IZA 60  
A1IZA C33 C33 C 0 1 Y N N N N N -29.177 99.046  -31.083 -13.604 -5.876 2.059  C33 A1IZA 61  
A1IZA C34 C34 C 0 1 Y N N N N N -29.671 97.929  -30.417 -12.980 -4.992 1.202  C34 A1IZA 62  
A1IZA C35 C35 C 0 1 Y N N N N N -31.190 96.406  -27.944 -11.047 -2.850 0.183  C35 A1IZA 63  
A1IZA F1  F1  F 0 1 N N N N N N -32.052 97.380  -28.381 -10.359 -3.901 0.681  F1  A1IZA 64  
A1IZA C36 C36 C 0 1 Y N N N N N -31.716 95.385  -27.180 -10.426 -1.956 -0.670 C36 A1IZA 65  
A1IZA H1  H1  H 0 1 N N N N N N -31.737 89.305  -27.052 -6.582  1.357  -0.610 H1  A1IZA 66  
A1IZA H2  H2  H 0 1 N N N N N N -31.198 89.237  -28.764 -7.644  2.660  -0.024 H2  A1IZA 67  
A1IZA H3  H3  H 0 1 N N N N N N -38.282 91.513  -31.989 1.477   5.581  -0.084 H3  A1IZA 68  
A1IZA H4  H4  H 0 1 N N N N N N -38.829 89.979  -32.746 2.863   6.651  0.237  H4  A1IZA 69  
A1IZA H5  H5  H 0 1 N N N N N N -33.377 90.312  -29.400 -5.589  2.912  -2.267 H5  A1IZA 70  
A1IZA H6  H6  H 0 1 N N N N N N -33.899 90.116  -27.693 -6.651  4.215  -1.681 H6  A1IZA 71  
A1IZA H7  H7  H 0 1 N N N N N N -34.419 86.081  -29.249 -3.710  5.228  1.395  H7  A1IZA 72  
A1IZA H8  H8  H 0 1 N N N N N N -32.769 85.615  -29.787 -2.648  3.925  0.808  H8  A1IZA 73  
A1IZA H9  H9  H 0 1 N N N N N N -34.978 85.125  -31.212 -1.656  5.480  -0.849 H9  A1IZA 74  
A1IZA H10 H10 H 0 1 N N N N N N -33.372 85.434  -31.953 -2.718  6.783  -0.262 H10 A1IZA 75  
A1IZA H11 H11 H 0 1 N N N N N N -37.253 88.311  -33.338 0.337   7.483  2.872  H11 A1IZA 76  
A1IZA H12 H12 H 0 1 N N N N N N -37.762 90.500  -30.112 1.620   4.056  2.649  H12 A1IZA 77  
A1IZA H13 H13 H 0 1 N N N N N N -38.358 88.957  -30.811 0.466   5.153  3.446  H13 A1IZA 78  
A1IZA H14 H14 H 0 1 N N N N N N -36.749 89.021  -30.016 0.182   4.628  1.769  H14 A1IZA 79  
A1IZA H15 H15 H 0 1 N N N N N N -35.881 91.742  -31.216 3.524   7.180  2.528  H15 A1IZA 80  
A1IZA H16 H16 H 0 1 N N N N N N -34.822 90.291  -31.197 2.487   6.739  3.906  H16 A1IZA 81  
A1IZA H17 H17 H 0 1 N N N N N N -35.172 91.128  -32.748 3.477   5.496  3.103  H17 A1IZA 82  
A1IZA H18 H18 H 0 1 N N N N N N -34.289 87.864  -28.153 -5.220  3.174  0.520  H18 A1IZA 83  
A1IZA H19 H19 H 0 1 N N N N N N -34.201 87.398  -32.840 -1.286  5.742  1.939  H19 A1IZA 84  
A1IZA H20 H20 H 0 1 N N N N N N -31.378 92.457  -23.797 -9.240  -1.421 -3.045 H20 A1IZA 85  
A1IZA H21 H21 H 0 1 N N N N N N -29.823 93.131  -24.390 -10.792 -1.104 -3.858 H21 A1IZA 86  
A1IZA H22 H22 H 0 1 N N N N N N -31.147 94.236  -23.888 -9.453  0.058  -4.013 H22 A1IZA 87  
A1IZA H23 H23 H 0 1 N N N N N N -32.525 93.513  -25.697 -11.152 0.869  -2.400 H23 A1IZA 88  
A1IZA H24 H24 H 0 1 N N N N N N -35.627 88.834  -34.578 2.036   8.403  0.706  H24 A1IZA 89  
A1IZA H25 H25 H 0 1 N N N N N N -40.770 91.022  -35.084 2.289   2.765  -1.288 H25 A1IZA 90  
A1IZA H26 H26 H 0 1 N N N N N N -38.713 87.360  -35.715 7.694   3.221  0.398  H26 A1IZA 91  
A1IZA H27 H27 H 0 1 N N N N N N -36.134 89.725  -39.039 7.237   -0.488 -1.549 H27 A1IZA 92  
A1IZA H28 H28 H 0 1 N N N N N N -36.944 91.042  -38.124 8.397   0.240  -0.413 H28 A1IZA 93  
A1IZA H29 H29 H 0 1 N N N N N N -38.534 91.406  -39.808 7.425   -1.204 1.414  H29 A1IZA 94  
A1IZA H30 H30 H 0 1 N N N N N N -37.485 91.370  -42.817 6.456   -3.877 1.298  H30 A1IZA 95  
A1IZA H31 H31 H 0 1 N N N N N N -34.099 90.133  -41.283 4.505   -2.919 -1.795 H31 A1IZA 96  
A1IZA H32 H32 H 0 1 N N N N N N -31.805 92.980  -46.225 2.172   -7.074 -2.596 H32 A1IZA 97  
A1IZA H33 H33 H 0 1 N N N N N N -31.523 92.922  -44.618 2.248   -8.642 -1.996 H33 A1IZA 98  
A1IZA H34 H34 H 0 1 N N N N N N -36.083 93.209  -46.545 5.555   -8.633 1.144  H34 A1IZA 99  
A1IZA H35 H35 H 0 1 N N N N N N -36.528 88.729  -41.629 7.674   -3.795 -1.520 H35 A1IZA 100 
A1IZA H36 H36 H 0 1 N N N N N N -38.059 88.066  -43.262 8.016   -5.722 -0.094 H36 A1IZA 101 
A1IZA H37 H37 H 0 1 N N N N N N -38.610 88.705  -40.461 9.074   -2.027 -0.849 H37 A1IZA 102 
A1IZA H38 H38 H 0 1 N N N N N N -42.623 90.805  -41.426 10.819  -0.264 1.615  H38 A1IZA 103 
A1IZA H39 H39 H 0 1 N N N N N N -41.327 87.452  -41.366 12.543  -2.746 2.528  H39 A1IZA 104 
A1IZA H40 H40 H 0 1 N N N N N N -28.856 93.686  -26.668 -13.003 0.148  -1.243 H40 A1IZA 105 
A1IZA H41 H41 H 0 1 N N N N N N -27.984 95.537  -28.028 -14.128 -1.435 0.266  H41 A1IZA 106 
A1IZA H42 H42 H 0 1 N N N N N N -28.284 98.496  -27.392 -13.850 -2.089 2.721  H42 A1IZA 107 
A1IZA H43 H43 H 0 1 N N N N N N -27.399 100.455 -28.584 -14.963 -3.679 4.232  H43 A1IZA 108 
A1IZA H44 H44 H 0 1 N N N N N N -27.980 100.818 -30.949 -14.807 -6.098 3.812  H44 A1IZA 109 
A1IZA H45 H45 H 0 1 N N N N N N -29.431 99.208  -32.120 -13.539 -6.939 1.879  H45 A1IZA 110 
A1IZA H46 H46 H 0 1 N N N N N N -30.323 97.242  -30.937 -12.423 -5.363 0.354  H46 A1IZA 111 
A1IZA H47 H47 H 0 1 N N N N N N -32.771 95.370  -26.951 -9.389  -2.096 -0.936 H47 A1IZA 112 
# 
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 
A1IZA N6  C21 DOUB Y N 1   
A1IZA N6  C20 SING Y N 2   
A1IZA C21 N7  SING Y N 3   
A1IZA N5  C20 SING N N 4   
A1IZA C20 C19 DOUB Y N 5   
A1IZA N7  C22 DOUB Y N 6   
A1IZA C19 C22 SING Y N 7   
A1IZA C19 N4  SING Y N 8   
A1IZA C22 N3  SING Y N 9   
A1IZA O13 C23 SING N N 10  
A1IZA N4  C18 DOUB Y N 11  
A1IZA O17 P3  DOUB N N 12  
A1IZA N3  C18 SING Y N 13  
A1IZA N3  C17 SING N N 14  
A1IZA C17 C23 SING N N 15  
A1IZA C17 O12 SING N N 16  
A1IZA C23 C24 SING N N 17  
A1IZA O14 P3  SING N N 18  
A1IZA O14 C24 SING N N 19  
A1IZA P3  O15 SING N N 20  
A1IZA P3  O16 SING N N 21  
A1IZA C24 C16 SING N N 22  
A1IZA O12 C16 SING N N 23  
A1IZA C16 C15 SING N N 24  
A1IZA C15 O11 SING N N 25  
A1IZA O11 P2  SING N N 26  
A1IZA P2  O9  DOUB N N 27  
A1IZA P2  O8  SING N N 28  
A1IZA P2  O10 SING N N 29  
A1IZA O8  P1  SING N N 30  
A1IZA O6  P1  DOUB N N 31  
A1IZA P1  O7  SING N N 32  
A1IZA P1  O5  SING N N 33  
A1IZA O5  C14 SING N N 34  
A1IZA O4  C10 SING N N 35  
A1IZA C10 C11 SING N N 36  
A1IZA C10 C9  SING N N 37  
A1IZA C14 C11 SING N N 38  
A1IZA N2  C9  SING N N 39  
A1IZA N2  C8  SING N N 40  
A1IZA C11 C13 SING N N 41  
A1IZA C11 C12 SING N N 42  
A1IZA C9  O3  DOUB N N 43  
A1IZA C8  C7  SING N N 44  
A1IZA C33 C32 DOUB Y N 45  
A1IZA C33 C34 SING Y N 46  
A1IZA O2  C6  DOUB N N 47  
A1IZA C32 C31 SING Y N 48  
A1IZA C34 C29 DOUB Y N 49  
A1IZA C7  C6  SING N N 50  
A1IZA C6  N1  SING N N 51  
A1IZA C31 C30 DOUB Y N 52  
A1IZA C29 C30 SING Y N 53  
A1IZA C29 C28 SING N N 54  
A1IZA N1  C5  SING N N 55  
A1IZA C5  C4  SING N N 56  
A1IZA F1  C35 SING N N 57  
A1IZA C28 C35 DOUB Y N 58  
A1IZA C28 C27 SING Y N 59  
A1IZA C4  S1  SING N N 60  
A1IZA C35 C36 SING Y N 61  
A1IZA S1  C3  SING N N 62  
A1IZA C27 C26 DOUB Y N 63  
A1IZA C36 C25 DOUB Y N 64  
A1IZA C26 C25 SING Y N 65  
A1IZA C25 C2  SING N N 66  
A1IZA C3  C2  SING N N 67  
A1IZA C3  O1  DOUB N N 68  
A1IZA C2  C1  SING N N 69  
A1IZA C4  H1  SING N N 70  
A1IZA C4  H2  SING N N 71  
A1IZA C14 H3  SING N N 72  
A1IZA C14 H4  SING N N 73  
A1IZA C5  H5  SING N N 74  
A1IZA C5  H6  SING N N 75  
A1IZA C7  H7  SING N N 76  
A1IZA C7  H8  SING N N 77  
A1IZA C8  H9  SING N N 78  
A1IZA C8  H10 SING N N 79  
A1IZA C10 H11 SING N N 80  
A1IZA C12 H12 SING N N 81  
A1IZA C12 H13 SING N N 82  
A1IZA C12 H14 SING N N 83  
A1IZA C13 H15 SING N N 84  
A1IZA C13 H16 SING N N 85  
A1IZA C13 H17 SING N N 86  
A1IZA N1  H18 SING N N 87  
A1IZA N2  H19 SING N N 88  
A1IZA C1  H20 SING N N 89  
A1IZA C1  H21 SING N N 90  
A1IZA C1  H22 SING N N 91  
A1IZA C2  H23 SING N N 92  
A1IZA O4  H24 SING N N 93  
A1IZA O7  H25 SING N N 94  
A1IZA O10 H26 SING N N 95  
A1IZA C15 H27 SING N N 96  
A1IZA C15 H28 SING N N 97  
A1IZA C16 H29 SING N N 98  
A1IZA C17 H30 SING N N 99  
A1IZA C18 H31 SING N N 100 
A1IZA N5  H32 SING N N 101 
A1IZA N5  H33 SING N N 102 
A1IZA C21 H34 SING N N 103 
A1IZA C23 H35 SING N N 104 
A1IZA O13 H36 SING N N 105 
A1IZA C24 H37 SING N N 106 
A1IZA O15 H38 SING N N 107 
A1IZA O16 H39 SING N N 108 
A1IZA C26 H40 SING N N 109 
A1IZA C27 H41 SING N N 110 
A1IZA C30 H42 SING N N 111 
A1IZA C31 H43 SING N N 112 
A1IZA C32 H44 SING N N 113 
A1IZA C33 H45 SING N N 114 
A1IZA C34 H46 SING N N 115 
A1IZA C36 H47 SING N N 116 
# 
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 
A1IZA InChI            InChI                1.06  "InChI=1S/C36H47FN7O17P3S/c1-20(22-9-10-23(24(37)15-22)21-7-5-4-6-8-21)35(49)65-14-13-39-26(45)11-12-40-33(48)30(47)36(2,3)17-58-64(55,56)61-63(53,54)57-16-25-29(60-62(50,51)52)28(46)34(59-25)44-19-43-27-31(38)41-18-42-32(27)44/h4-10,15,18-20,25,28-30,34,46-47H,11-14,16-17H2,1-3H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t20-,25+,28+,29+,30-,34+/m0/s1" 
A1IZA InChIKey         InChI                1.06  GFOGIIXIXKGLHP-PJHIEXQGSA-N                                                                                                                                                                                                                                                                                                                                                              
A1IZA 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)c4ccc(c(F)c4)c5ccccc5"                                                                                                                                                                                                                                   
A1IZA 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)c4ccc(c(F)c4)c5ccccc5"                                                                                                                                                                                                                                          
A1IZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc(c(c1)F)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"                                                                                                                                                                                                                                      
A1IZA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(c(c1)F)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           A1IZA 
_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~{R},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-fluoranyl-4-phenyl-phenyl)propanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZA "Create component" 2025-01-22 PDBE 
A1IZA "Initial release"  2025-06-11 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IZA 
_pdbx_chem_comp_synonyms.name         "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},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-fluoranyl-4-phenyl-phenyl)propanethioate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
