data_A1IZB
# 
_chem_comp.id                                    A1IZB 
_chem_comp.name                                  "(S)-2-methyldecanoyl-CoA" 
_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                         "~{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-methyldecanethioate" 
_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                        935.810 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZB 
_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        9I2Z 
_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 
A1IZB C4  C1  C 0 1 N N N N N N -33.019 97.236  -28.971 -18.610 3.039  2.178  C4  A1IZB 1   
A1IZB C14 C2  C 0 1 N N N N N N -33.175 87.684  -29.917 -6.471  -2.385 -1.475 C14 A1IZB 2   
A1IZB C5  C3  C 0 1 N N N N N N -31.616 96.869  -28.471 -17.792 2.801  0.907  C5  A1IZB 3   
A1IZB C6  C4  C 0 1 N N N N N N -31.588 95.690  -27.498 -16.512 2.041  1.258  C6  A1IZB 4   
A1IZB C11 C5  C 0 1 N N N N N N -31.424 91.840  -26.073 -12.280 0.167  -0.571 C11 A1IZB 5   
A1IZB C7  C6  C 0 1 N N N N N N -30.279 94.922  -27.477 -15.694 1.803  -0.013 C7  A1IZB 6   
A1IZB C8  C7  C 0 1 N N N N N N -30.036 94.021  -26.267 -14.414 1.043  0.339  C8  A1IZB 7   
A1IZB C9  C8  C 0 1 N N S N N N -31.235 93.288  -25.631 -13.596 0.805  -0.932 C9  A1IZB 8   
A1IZB C10 C9  C 0 1 N N N N N N -31.198 93.300  -24.093 -14.371 -0.121 -1.871 C10 A1IZB 9   
A1IZB C12 C10 C 0 1 N N N N N N -31.839 89.830  -28.043 -9.824  -0.929 -0.792 C12 A1IZB 10  
A1IZB C13 C11 C 0 1 N N N N N N -33.287 89.708  -28.516 -8.670  -1.359 -1.700 C13 A1IZB 11  
A1IZB N1  N1  N 0 1 N N N N N N -33.663 88.322  -28.842 -7.596  -1.935 -0.886 N1  A1IZB 12  
A1IZB N2  N2  N 0 1 N N N N N N -34.880 87.108  -32.093 -3.139  -3.983 -0.731 N2  A1IZB 13  
A1IZB C3  C12 C 0 1 N N N N N N -33.135 98.066  -30.253 -19.890 3.799  1.826  C3  A1IZB 14  
A1IZB N3  N3  N 0 1 Y N N N N N -35.439 91.219  -42.776 7.780   3.685  -0.860 N3  A1IZB 15  
A1IZB C1  C13 C 0 1 N N N N N N -35.091 99.757  -29.857 -21.988 4.797  2.746  C1  A1IZB 16  
A1IZB C2  C14 C 0 1 N N N N N N -34.534 98.568  -30.635 -20.708 4.036  3.097  C2  A1IZB 17  
A1IZB O1  O1  O 0 1 N N N N N N -31.771 90.964  -25.265 -12.021 -0.074 0.590  O1  A1IZB 18  
A1IZB S1  S1  S 0 1 N N N N N N -31.158 91.515  -27.816 -11.150 -0.218 -1.798 S1  A1IZB 19  
A1IZB O2  O2  O 0 1 N N N N N N -32.382 88.239  -30.714 -6.347  -2.314 -2.679 O2  A1IZB 20  
A1IZB C15 C15 C 0 1 N N N N N N -33.623 86.252  -30.100 -5.367  -2.978 -0.637 C15 A1IZB 21  
A1IZB C16 C16 C 0 1 N N N N N N -34.353 85.929  -31.413 -4.213  -3.408 -1.545 C16 A1IZB 22  
A1IZB C17 C17 C 0 1 N N N N N N -36.052 87.692  -31.803 -2.014  -4.434 -1.320 C17 A1IZB 23  
A1IZB O3  O3  O 0 1 N N N N N N -36.824 87.315  -30.894 -1.925  -4.443 -2.530 O3  A1IZB 24  
A1IZB C18 C18 C 0 1 N N R N N N -36.425 88.888  -32.692 -0.867  -4.926 -0.477 C18 A1IZB 25  
A1IZB O4  O4  O 0 1 N N N N N N -35.420 89.156  -33.677 -1.272  -4.983 0.892  O4  A1IZB 26  
A1IZB C19 C19 C 0 1 N N N N N N -36.672 90.235  -31.930 0.318   -3.968 -0.618 C19 A1IZB 27  
A1IZB C20 C20 C 0 1 N N N N N N -37.717 90.056  -30.813 0.844   -4.016 -2.054 C20 A1IZB 28  
A1IZB C21 C21 C 0 1 N N N N N N -35.373 90.802  -31.342 -0.135  -2.544 -0.289 C21 A1IZB 29  
A1IZB C22 C22 C 0 1 N N N N N N -37.110 91.337  -32.921 1.429   -4.385 0.347  C22 A1IZB 30  
A1IZB O5  O5  O 0 1 N N N N N N -38.330 90.911  -33.586 2.536   -3.491 0.214  O5  A1IZB 31  
A1IZB P1  P1  P 0 1 N N N N N N -38.831 91.462  -35.004 3.886   -3.632 1.081  P1  A1IZB 32  
A1IZB O6  O6  O 0 1 N N N N N N -40.170 90.809  -34.966 3.554   -3.383 2.636  O6  A1IZB 33  
A1IZB O7  O7  O 0 1 N N N N N N -38.556 92.918  -35.111 4.444   -4.991 0.906  O7  A1IZB 34  
A1IZB O8  O8  O 0 1 N N N N N N -37.912 90.691  -36.061 4.960   -2.542 0.581  O8  A1IZB 35  
A1IZB P2  P2  P 0 1 N N N N N N -37.927 89.145  -36.546 6.559   -2.406 0.711  P2  A1IZB 36  
A1IZB O9  O9  O 0 1 N N N N N N -39.070 88.315  -36.065 7.269   -3.341 -0.392 O9  A1IZB 37  
A1IZB O10 O10 O 0 1 N N N N N N -36.602 88.534  -36.237 6.982   -2.832 2.064  O10 A1IZB 38  
A1IZB O11 O11 O 0 1 N N N N N N -37.974 89.300  -38.143 6.989   -0.873 0.472  O11 A1IZB 39  
A1IZB C23 C23 C 0 1 N N N N N N -37.581 90.552  -38.791 8.332   -0.409 0.624  C23 A1IZB 40  
A1IZB C24 C24 C 0 1 N N S N N N -37.242 90.234  -40.229 8.390   1.090  0.323  C24 A1IZB 41  
A1IZB O12 O12 O 0 1 N N N N N N -36.915 91.429  -40.961 8.133   1.332  -1.077 O12 A1IZB 42  
A1IZB C25 C25 C 0 1 N N R N N N -36.815 91.002  -42.328 8.686   2.640  -1.345 C25 A1IZB 43  
A1IZB C26 C26 C 0 1 Y N N N N N -34.250 90.935  -42.156 6.778   3.525  0.050  C26 A1IZB 44  
A1IZB N4  N4  N 0 1 Y N N N N N -33.201 91.375  -42.811 6.174   4.660  0.250  N4  A1IZB 45  
A1IZB C27 C27 C 0 1 Y N N N N N -33.729 92.001  -43.928 6.749   5.618  -0.516 C27 A1IZB 46  
A1IZB C28 C28 C 0 1 Y N N N N N -33.135 92.672  -45.015 6.530   6.993  -0.710 C28 A1IZB 47  
A1IZB N5  N5  N 0 1 N N N N N N -31.829 92.879  -45.156 5.520   7.651  -0.030 N5  A1IZB 48  
A1IZB N6  N6  N 0 1 Y N N N N N -33.963 93.201  -45.948 7.315   7.645  -1.560 N6  A1IZB 49  
A1IZB C29 C29 C 0 1 Y N N N N N -35.281 93.027  -45.809 8.282   7.025  -2.213 C29 A1IZB 50  
A1IZB N7  N7  N 0 1 Y N N N N N -35.945 92.409  -44.841 8.524   5.740  -2.063 N7  A1IZB 51  
A1IZB C30 C30 C 0 1 Y N N N N N -35.107 91.915  -43.914 7.790   5.005  -1.234 C30 A1IZB 52  
A1IZB C31 C31 C 0 1 N N R N N N -37.368 89.580  -42.425 10.016  2.674  -0.561 C31 A1IZB 53  
A1IZB O13 O13 O 0 1 N N N N N N -38.069 89.487  -43.642 11.105  2.299  -1.406 O13 A1IZB 54  
A1IZB C32 C32 C 0 1 N N S N N N -38.241 89.539  -41.167 9.817   1.632  0.565  C32 A1IZB 55  
A1IZB O14 O14 O 0 1 N N N N N N -39.505 90.214  -41.367 10.776  0.580  0.448  O14 A1IZB 56  
A1IZB P3  P3  P 0 1 N N N N N N -41.002 89.546  -41.431 11.818  0.209  1.619  P3  A1IZB 57  
A1IZB O15 O15 O 0 1 N N N N N N -41.189 88.781  -42.725 11.077  -0.058 2.872  O15 A1IZB 58  
A1IZB O16 O16 O 0 1 N N N N N N -41.945 90.715  -41.192 12.653  -1.101 1.199  O16 A1IZB 59  
A1IZB O17 O17 O 0 1 N N N N N N -41.230 88.432  -40.436 12.830  1.441  1.847  O17 A1IZB 60  
A1IZB H1  H1  H 0 1 N N N N N N -33.513 97.804  -28.169 -18.868 2.080  2.628  H1  A1IZB 61  
A1IZB H2  H2  H 0 1 N N N N N N -30.995 96.613  -29.342 -18.380 2.215  0.201  H2  A1IZB 62  
A1IZB H3  H3  H 0 1 N N N N N N -31.190 97.747  -27.963 -17.534 3.759  0.456  H3  A1IZB 63  
A1IZB H4  H4  H 0 1 N N N N N N -31.776 96.076  -26.485 -15.923 2.627  1.964  H4  A1IZB 64  
A1IZB H5  H5  H 0 1 N N N N N N -32.391 94.993  -27.780 -16.770 1.083  1.709  H5  A1IZB 65  
A1IZB H6  H6  H 0 1 N N N N N N -30.248 94.289  -28.376 -16.282 1.217  -0.719 H6  A1IZB 66  
A1IZB H7  H7  H 0 1 N N N N N N -29.460 95.656  -27.517 -15.436 2.762  -0.463 H7  A1IZB 67  
A1IZB H8  H8  H 0 1 N N N N N N -29.315 93.251  -26.578 -13.825 1.630  1.045  H8  A1IZB 68  
A1IZB H9  H9  H 0 1 N N N N N N -29.588 94.648  -25.482 -14.672 0.085  0.789  H9  A1IZB 69  
A1IZB H10 H10 H 0 1 N N N N N N -32.139 93.837  -25.932 -13.413 1.758  -1.430 H10 A1IZB 70  
A1IZB H11 H11 H 0 1 N N N N N N -32.075 92.764  -23.700 -15.323 0.341  -2.133 H11 A1IZB 71  
A1IZB H12 H12 H 0 1 N N N N N N -30.280 92.805  -23.745 -13.789 -0.290 -2.777 H12 A1IZB 72  
A1IZB H13 H13 H 0 1 N N N N N N -31.213 94.340  -23.734 -14.554 -1.073 -1.373 H13 A1IZB 73  
A1IZB H14 H14 H 0 1 N N N N N N -31.765 89.312  -27.075 -10.203 -1.796 -0.251 H14 A1IZB 74  
A1IZB H15 H15 H 0 1 N N N N N N -31.207 89.317  -28.783 -9.468  -0.184 -0.080 H15 A1IZB 75  
A1IZB H16 H16 H 0 1 N N N N N N -33.417 90.329  -29.415 -9.025  -2.104 -2.411 H16 A1IZB 76  
A1IZB H17 H17 H 0 1 N N N N N N -33.950 90.074  -27.718 -8.290  -0.492 -2.240 H17 A1IZB 77  
A1IZB H18 H18 H 0 1 N N N N N N -34.303 87.841  -28.243 -7.695  -1.992 0.078  H18 A1IZB 78  
A1IZB H19 H19 H 0 1 N N N N N N -34.329 87.508  -32.826 -3.239  -4.040 0.232  H19 A1IZB 79  
A1IZB H20 H20 H 0 1 N N N N N N -32.767 97.446  -31.084 -19.632 4.757  1.376  H20 A1IZB 80  
A1IZB H21 H21 H 0 1 N N N N N N -36.094 100.006 -30.235 -22.570 4.966  3.651  H21 A1IZB 81  
A1IZB H22 H22 H 0 1 N N N N N N -35.155 99.499  -28.790 -21.730 5.755  2.295  H22 A1IZB 82  
A1IZB H23 H23 H 0 1 N N N N N N -34.425 100.623 -29.985 -22.576 4.210  2.040  H23 A1IZB 83  
A1IZB H24 H24 H 0 1 N N N N N N -34.503 98.854  -31.697 -20.966 3.078  3.548  H24 A1IZB 84  
A1IZB H25 H25 H 0 1 N N N N N N -35.233 97.729  -30.501 -20.119 4.623  3.803  H25 A1IZB 85  
A1IZB H26 H26 H 0 1 N N N N N N -34.301 86.004  -29.270 -5.011  -2.233 0.074  H26 A1IZB 86  
A1IZB H27 H27 H 0 1 N N N N N N -32.730 85.612  -30.047 -5.746  -3.845 -0.097 H27 A1IZB 87  
A1IZB H28 H28 H 0 1 N N N N N N -35.191 85.253  -31.188 -3.833  -2.540 -2.086 H28 A1IZB 88  
A1IZB H29 H29 H 0 1 N N N N N N -33.647 85.424  -32.089 -4.568  -4.153 -2.257 H29 A1IZB 89  
A1IZB H30 H30 H 0 1 N N N N N N -37.363 88.634  -33.207 -0.571  -5.921 -0.810 H30 A1IZB 90  
A1IZB H31 H31 H 0 1 N N N N N N -35.764 88.965  -34.542 -1.549  -4.131 1.256  H31 A1IZB 91  
A1IZB H32 H32 H 0 1 N N N N N N -37.384 89.268  -30.121 0.088   -3.619 -2.731 H32 A1IZB 92  
A1IZB H33 H33 H 0 1 N N N N N N -37.832 91.002  -30.263 1.750   -3.415 -2.129 H33 A1IZB 93  
A1IZB H34 H34 H 0 1 N N N N N N -38.682 89.770  -31.256 1.069   -5.048 -2.324 H34 A1IZB 94  
A1IZB H35 H35 H 0 1 N N N N N N -34.961 90.092  -30.610 -0.510  -2.510 0.734  H35 A1IZB 95  
A1IZB H36 H36 H 0 1 N N N N N N -34.643 90.960  -32.150 0.709   -1.862 -0.389 H36 A1IZB 96  
A1IZB H37 H37 H 0 1 N N N N N N -35.583 91.760  -30.845 -0.927  -2.247 -0.976 H37 A1IZB 97  
A1IZB H38 H38 H 0 1 N N N N N N -36.319 91.498  -33.668 1.055   -4.351 1.370  H38 A1IZB 98  
A1IZB H39 H39 H 0 1 N N N N N N -37.295 92.274  -32.374 1.752   -5.400 0.112  H39 A1IZB 99  
A1IZB H40 H40 H 0 1 N N N N N N -40.848 91.472  -35.021 3.183   -2.510 2.825  H40 A1IZB 100 
A1IZB H41 H41 H 0 1 N N N N N N -38.737 87.533  -35.641 7.037   -3.118 -1.304 H41 A1IZB 101 
A1IZB H42 H42 H 0 1 N N N N N N -36.703 90.978  -38.284 8.665   -0.587 1.646  H42 A1IZB 102 
A1IZB H43 H43 H 0 1 N N N N N N -38.412 91.272  -38.752 8.982   -0.944 -0.069 H43 A1IZB 103 
A1IZB H44 H44 H 0 1 N N N N N N -36.343 89.601  -40.209 7.670   1.628  0.940  H44 A1IZB 104 
A1IZB H45 H45 H 0 1 N N N N N N -37.471 91.643  -42.935 8.869   2.763  -2.412 H45 A1IZB 105 
A1IZB H46 H46 H 0 1 N N N N N N -34.183 90.401  -41.220 6.522   2.593  0.533  H46 A1IZB 106 
A1IZB H47 H47 H 0 1 N N N N N N -31.664 93.424  -45.978 4.954   7.164  0.588  H47 A1IZB 107 
A1IZB H48 H48 H 0 1 N N N N N N -31.481 93.368  -44.356 5.379   8.600  -0.173 H48 A1IZB 108 
A1IZB H49 H49 H 0 1 N N N N N N -35.891 93.448  -46.595 8.897   7.594  -2.894 H49 A1IZB 109 
A1IZB H50 H50 H 0 1 N N N N N N -36.554 88.844  -42.353 10.184  3.664  -0.137 H50 A1IZB 110 
A1IZB H51 H51 H 0 1 N N N N N N -38.428 88.612  -43.735 11.237  2.887  -2.162 H51 A1IZB 111 
A1IZB H52 H52 H 0 1 N N N N N N -38.392 88.497  -40.848 9.887   2.108  1.543  H52 A1IZB 112 
A1IZB H53 H53 H 0 1 N N N N N N -42.542 90.796  -41.927 13.302  -1.382 1.860  H53 A1IZB 113 
A1IZB H54 H54 H 0 1 N N N N N N -41.414 87.624  -40.901 13.350  1.673  1.065  H54 A1IZB 114 
A1IZB H55 H55 H 0 1 N N N N N N -33.561 96.294  -29.142 -18.021 3.625  2.884  H55 A1IZB 115 
A1IZB H56 H56 H 0 1 N N N N N N -32.487 98.947  -30.137 -20.478 3.212  1.120  H56 A1IZB 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 
A1IZB N6  C29 DOUB Y N 1   
A1IZB N6  C28 SING Y N 2   
A1IZB C29 N7  SING Y N 3   
A1IZB N5  C28 SING N N 4   
A1IZB C28 C27 DOUB Y N 5   
A1IZB N7  C30 DOUB Y N 6   
A1IZB C27 C30 SING Y N 7   
A1IZB C27 N4  SING Y N 8   
A1IZB C30 N3  SING Y N 9   
A1IZB O13 C31 SING N N 10  
A1IZB N4  C26 DOUB Y N 11  
A1IZB N3  C25 SING N N 12  
A1IZB N3  C26 SING Y N 13  
A1IZB O15 P3  DOUB N N 14  
A1IZB C31 C25 SING N N 15  
A1IZB C31 C32 SING N N 16  
A1IZB C25 O12 SING N N 17  
A1IZB P3  O14 SING N N 18  
A1IZB P3  O16 SING N N 19  
A1IZB P3  O17 SING N N 20  
A1IZB O14 C32 SING N N 21  
A1IZB C32 C24 SING N N 22  
A1IZB O12 C24 SING N N 23  
A1IZB C24 C23 SING N N 24  
A1IZB C23 O11 SING N N 25  
A1IZB O11 P2  SING N N 26  
A1IZB P2  O10 DOUB N N 27  
A1IZB P2  O9  SING N N 28  
A1IZB P2  O8  SING N N 29  
A1IZB O8  P1  SING N N 30  
A1IZB O7  P1  DOUB N N 31  
A1IZB P1  O6  SING N N 32  
A1IZB P1  O5  SING N N 33  
A1IZB O4  C18 SING N N 34  
A1IZB O5  C22 SING N N 35  
A1IZB C22 C19 SING N N 36  
A1IZB C18 C19 SING N N 37  
A1IZB C18 C17 SING N N 38  
A1IZB N2  C17 SING N N 39  
A1IZB N2  C16 SING N N 40  
A1IZB C19 C21 SING N N 41  
A1IZB C19 C20 SING N N 42  
A1IZB C17 O3  DOUB N N 43  
A1IZB C16 C15 SING N N 44  
A1IZB O2  C14 DOUB N N 45  
A1IZB C2  C3  SING N N 46  
A1IZB C2  C1  SING N N 47  
A1IZB C3  C4  SING N N 48  
A1IZB C15 C14 SING N N 49  
A1IZB C14 N1  SING N N 50  
A1IZB C4  C5  SING N N 51  
A1IZB N1  C13 SING N N 52  
A1IZB C13 C12 SING N N 53  
A1IZB C5  C6  SING N N 54  
A1IZB C12 S1  SING N N 55  
A1IZB S1  C11 SING N N 56  
A1IZB C6  C7  SING N N 57  
A1IZB C7  C8  SING N N 58  
A1IZB C8  C9  SING N N 59  
A1IZB C11 C9  SING N N 60  
A1IZB C11 O1  DOUB N N 61  
A1IZB C9  C10 SING N N 62  
A1IZB C4  H1  SING N N 63  
A1IZB C5  H2  SING N N 64  
A1IZB C5  H3  SING N N 65  
A1IZB C6  H4  SING N N 66  
A1IZB C6  H5  SING N N 67  
A1IZB C7  H6  SING N N 68  
A1IZB C7  H7  SING N N 69  
A1IZB C8  H8  SING N N 70  
A1IZB C8  H9  SING N N 71  
A1IZB C9  H10 SING N N 72  
A1IZB C10 H11 SING N N 73  
A1IZB C10 H12 SING N N 74  
A1IZB C10 H13 SING N N 75  
A1IZB C12 H14 SING N N 76  
A1IZB C12 H15 SING N N 77  
A1IZB C13 H16 SING N N 78  
A1IZB C13 H17 SING N N 79  
A1IZB N1  H18 SING N N 80  
A1IZB N2  H19 SING N N 81  
A1IZB C3  H20 SING N N 82  
A1IZB C1  H21 SING N N 83  
A1IZB C1  H22 SING N N 84  
A1IZB C1  H23 SING N N 85  
A1IZB C2  H24 SING N N 86  
A1IZB C2  H25 SING N N 87  
A1IZB C15 H26 SING N N 88  
A1IZB C15 H27 SING N N 89  
A1IZB C16 H28 SING N N 90  
A1IZB C16 H29 SING N N 91  
A1IZB C18 H30 SING N N 92  
A1IZB O4  H31 SING N N 93  
A1IZB C20 H32 SING N N 94  
A1IZB C20 H33 SING N N 95  
A1IZB C20 H34 SING N N 96  
A1IZB C21 H35 SING N N 97  
A1IZB C21 H36 SING N N 98  
A1IZB C21 H37 SING N N 99  
A1IZB C22 H38 SING N N 100 
A1IZB C22 H39 SING N N 101 
A1IZB O6  H40 SING N N 102 
A1IZB O9  H41 SING N N 103 
A1IZB C23 H42 SING N N 104 
A1IZB C23 H43 SING N N 105 
A1IZB C24 H44 SING N N 106 
A1IZB C25 H45 SING N N 107 
A1IZB C26 H46 SING N N 108 
A1IZB N5  H47 SING N N 109 
A1IZB N5  H48 SING N N 110 
A1IZB C29 H49 SING N N 111 
A1IZB C31 H50 SING N N 112 
A1IZB O13 H51 SING N N 113 
A1IZB C32 H52 SING N N 114 
A1IZB O16 H53 SING N N 115 
A1IZB O17 H54 SING N N 116 
A1IZB C4  H55 SING N N 117 
A1IZB C3  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 
A1IZB InChI            InChI                1.06  "InChI=1S/C32H56N7O17P3S/c1-5-6-7-8-9-10-11-20(2)31(44)60-15-14-34-22(40)12-13-35-29(43)26(42)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-25(55-57(45,46)47)24(41)30(54-21)39-19-38-23-27(33)36-18-37-28(23)39/h18-21,24-26,30,41-42H,5-17H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20-,21-,24+,25+,26-,30+/m0/s1" 
A1IZB InChIKey         InChI                1.06  IERLRQNOXCBECM-ZWASGNAISA-N                                                                                                                                                                                                                                                                                                                      
A1IZB SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC[C@H](C)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"                                                                                                                                                                                                       
A1IZB SMILES           CACTVS               3.385 "CCCCCCCC[CH](C)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"                                                                                                                                                                                                               
A1IZB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC[C@H](C)C(=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"                                                                                                                                                                                                             
A1IZB SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC(C)C(=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"                                                                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IZB 
_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-methyldecanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZB "Create component" 2025-01-22 PDBE 
A1IZB "Initial release"  2025-06-11 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IZB 
_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-methyldecanethioate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
