data_A1L15
# 
_chem_comp.id                                    A1L15 
_chem_comp.name                                  "[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H37 N10 O26 P5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ADPr-ATP 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-28 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        1048.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L15 
_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        8YL6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L15 "O5'" O1  O 0 1 N N N N N N 127.752 99.902  113.893 -5.332  0.361  -1.273 "O5'" A1L15 1   
A1L15 "C5'" C1  C 0 1 N N N N N N 128.909 100.556 114.351 -5.917  -0.660 -2.084 "C5'" A1L15 2   
A1L15 "C4'" C2  C 0 1 N N R N N N 130.099 99.571  114.132 -5.610  -2.031 -1.478 "C4'" A1L15 3   
A1L15 "O4'" O2  O 0 1 N N N N N N 129.633 98.453  113.731 -6.285  -2.169 -0.216 "O4'" A1L15 4   
A1L15 "C3'" C3  C 0 1 N N S N N N 130.960 100.073 112.963 -6.135  -3.143 -2.406 "C3'" A1L15 5   
A1L15 "O3'" O3  O 0 1 N N N N N N 131.992 100.812 113.434 -5.062  -3.983 -2.836 "O3'" A1L15 6   
A1L15 "C2'" C4  C 0 1 N N R N N N 131.496 98.797  112.345 -7.125  -3.940 -1.521 "C2'" A1L15 7   
A1L15 "C1'" C5  C 0 1 N N R N N N 130.709 97.826  112.700 -6.660  -3.558 -0.089 "C1'" A1L15 8   
A1L15 N1    N1  N 0 1 Y N N N N N 130.962 94.713  108.612 -9.291  -6.770 3.032  N1    A1L15 9   
A1L15 C2    C6  C 0 1 Y N N N N N 131.835 94.845  109.594 -8.260  -7.037 2.252  C2    A1L15 10  
A1L15 N3    N2  N 0 1 Y N N N N N 131.631 95.690  110.588 -7.682  -6.121 1.505  N3    A1L15 11  
A1L15 C4    C7  C 0 1 Y N N N N N 130.527 96.443  110.646 -8.124  -4.867 1.508  C4    A1L15 12  
A1L15 C5    C8  C 0 1 Y N N N N N 129.604 96.325  109.642 -9.219  -4.531 2.321  C5    A1L15 13  
A1L15 C6    C9  C 0 1 Y N N N N N 129.850 95.426  108.601 -9.802  -5.545 3.101  C6    A1L15 14  
A1L15 "O2'" O4  O 0 1 N N N N N N 132.885 98.564  112.864 -6.992  -5.345 -1.743 "O2'" A1L15 15  
A1L15 N9    N3  N 0 1 Y N N N N N 130.055 97.361  111.502 -7.759  -3.710 0.868  N9    A1L15 16  
A1L15 C8    C10 C 0 1 Y N N N N N 128.895 97.795  111.047 -8.605  -2.727 1.287  C8    A1L15 17  
A1L15 N7    N4  N 0 1 Y N N N N N 128.610 97.175  109.919 -9.462  -3.211 2.139  N7    A1L15 18  
A1L15 N6    N5  N 0 1 N N N N N N 128.889 95.295  107.525 -10.884 -5.274 3.921  N6    A1L15 19  
A1L15 C1D   C11 C 0 1 N N S N N N 125.544 107.278 108.608 1.314   4.789  1.729  C1D   A1L15 20  
A1L15 C2D   C12 C 0 1 N N R N N N 126.728 107.595 108.768 1.291   6.337  1.650  C2D   A1L15 21  
A1L15 C35   C13 C 0 1 N N R N N N 123.338 107.715 109.485 2.527   2.843  1.029  C35   A1L15 22  
A1L15 C36   C14 C 0 1 N N R N N N 122.886 108.598 110.215 3.616   2.498  2.070  C36   A1L15 23  
A1L15 C38   C15 C 0 1 N N R N N N 121.383 108.091 110.708 4.690   1.745  1.254  C38   A1L15 24  
A1L15 C39   C16 C 0 1 N N N N N N 120.406 109.189 110.416 5.295   0.613  2.086  C39   A1L15 25  
A1L15 C3D   C17 C 0 1 N N S N N N 127.472 106.257 109.449 -0.182  6.657  2.001  C3D   A1L15 26  
A1L15 C4D   C18 C 0 1 N N R N N N 126.999 105.248 108.809 -0.934  5.344  1.711  C4D   A1L15 27  
A1L15 C54   C19 C 0 1 N N R N N N 122.479 106.465 109.884 3.072   2.258  -0.292 C54   A1L15 28  
A1L15 C56   C20 C 0 1 Y N N N N N 122.283 105.743 107.644 1.577   0.399  -1.115 C56   A1L15 29  
A1L15 C58   C21 C 0 1 Y N N N N N 122.868 103.685 107.918 0.282   1.452  -2.499 C58   A1L15 30  
A1L15 C59   C22 C 0 1 Y N N N N N 122.900 104.305 109.134 1.171   2.395  -1.958 C59   A1L15 31  
A1L15 C5D   C23 C 0 1 N N N N N N 126.889 104.041 109.784 -2.027  5.590  0.669  C5D   A1L15 32  
A1L15 C61   C24 C 0 1 Y N N N N N 123.577 102.356 110.124 0.170   4.035  -3.219 C61   A1L15 33  
A1L15 C63   C25 C 0 1 Y N N N N N 123.209 102.337 107.852 -0.672  1.896  -3.430 C63   A1L15 34  
A1L15 N55   N6  N 0 1 Y N N N N N 122.532 105.563 108.926 1.979   1.702  -1.093 N55   A1L15 35  
A1L15 N57   N7  N 0 1 Y N N N N N 122.480 104.598 107.019 0.581   0.255  -1.940 N57   A1L15 36  
A1L15 N60   N8  N 0 1 Y N N N N N 123.260 103.628 110.224 1.080   3.664  -2.343 N60   A1L15 37  
A1L15 N62   N9  N 0 1 Y N N N N N 123.552 101.720 108.965 -0.687  3.185  -3.754 N62   A1L15 38  
A1L15 N64   N10 N 0 1 N N N N N N 123.186 101.634 106.595 -1.574  1.013  -3.996 N64   A1L15 39  
A1L15 O1A   O5  O 0 1 N N N N N N 125.730 101.449 114.087 -6.997  2.383  -1.505 O1A   A1L15 40  
A1L15 O1B   O6  O 0 1 N N N N N N 125.951 104.026 112.653 -3.585  4.690  -1.887 O1B   A1L15 41  
A1L15 O2A   O7  O 0 1 N N N N N N 125.776 99.893  112.225 -4.965  2.177  -2.988 O2A   A1L15 42  
A1L15 O2B   O8  O 0 1 N N N N N N 128.305 103.983 113.365 -5.212  5.274  -0.048 O2B   A1L15 43  
A1L15 O2D   O9  O 0 1 N N N N N N 127.347 107.837 107.477 2.181   6.909  2.611  O2D   A1L15 44  
A1L15 O34   O10 O 0 1 N N N N N N 124.811 107.492 109.803 2.368   4.260  0.922  O34   A1L15 45  
A1L15 O37   O11 O 0 1 N N N N N N 123.741 108.749 111.407 4.163   3.691  2.637  O37   A1L15 46  
A1L15 O3A   O12 O 0 1 N N N N N N 127.381 101.909 112.121 -4.573  2.778  -0.568 O3A   A1L15 47  
A1L15 O3D   O13 O 0 1 N N N N N N 128.858 106.280 109.161 -0.302  7.011  3.380  O3D   A1L15 48  
A1L15 O40   O14 O 0 1 N N N N N N 120.962 110.323 110.988 6.364   0.005  1.358  O40   A1L15 49  
A1L15 O42   O15 O 0 1 N N N N N N 120.616 112.234 112.682 8.056   -0.741 3.226  O42   A1L15 50  
A1L15 O43   O16 O 0 1 N N N N N N 118.766 110.458 112.464 8.252   -1.738 0.801  O43   A1L15 51  
A1L15 O45   O17 O 0 1 N N N N N N 116.581 110.261 113.781 10.305  -3.179 1.591  O45   A1L15 52  
A1L15 O46   O18 O 0 1 N N N N N N 116.388 110.927 111.307 9.616   -3.151 -0.947 O46   A1L15 53  
A1L15 O48   O19 O 0 1 N N N N N N 114.282 112.003 112.309 11.019  -3.707 -3.099 O48   A1L15 54  
A1L15 O49   O20 O 0 1 N N N N N N 114.245 111.343 109.944 10.920  -5.303 -1.147 O49   A1L15 55  
A1L15 O4D   O21 O 0 1 N N N N N N 125.624 105.703 108.312 0.027   4.406  1.199  O4D   A1L15 56  
A1L15 O50   O22 O 0 1 N N N N N N 114.204 109.624 111.704 8.841   -5.076 -2.560 O50   A1L15 57  
A1L15 O51   O23 O 0 1 N N N N N N 117.357 112.492 113.093 8.167   -4.260 0.796  O51   A1L15 58  
A1L15 O52   O24 O 0 1 N N N N N N 119.251 112.160 110.629 6.321   -2.331 2.314  O52   A1L15 59  
A1L15 O53   O25 O 0 1 N N N N N N 121.102 107.061 110.039 3.981   1.212  0.114  O53   A1L15 60  
A1L15 O5D   O26 O 0 1 N N N N N N 127.754 104.254 110.873 -2.793  4.397  0.492  O5D   A1L15 61  
A1L15 P41   P1  P 0 1 N N N N N N 119.906 111.341 111.701 7.228   -1.225 1.933  P41   A1L15 62  
A1L15 P44   P2  P 0 1 N N N N N N 117.259 111.046 112.690 9.065   -3.107 0.566  P44   A1L15 63  
A1L15 P47   P3  P 0 1 N N N N N N 114.748 110.974 111.314 10.117  -4.330 -1.921 P47   A1L15 64  
A1L15 PA    P4  P 0 1 N N N N N N 126.621 100.796 113.081 -5.456  1.930  -1.614 PA    A1L15 65  
A1L15 PB    P5  P 0 1 N N N N N N 127.334 103.553 112.303 -4.031  4.293  -0.532 PB    A1L15 66  
A1L15 H1    H1  H 0 1 N N N N N N 129.073 101.481 113.779 -6.997  -0.515 -2.128 H1    A1L15 67  
A1L15 H2    H2  H 0 1 N N N N N N 128.809 100.798 115.419 -5.503  -0.606 -3.090 H2    A1L15 68  
A1L15 H3    H3  H 0 1 N N N N N N 130.705 99.509  115.048 -4.535  -2.141 -1.337 H3    A1L15 69  
A1L15 H4    H4  H 0 1 N N N N N N 130.336 100.618 112.239 -6.650  -2.713 -3.265 H4    A1L15 70  
A1L15 H5    H5  H 0 1 N N N N N N 131.658 101.612 113.822 -5.336  -4.701 -3.424 H5    A1L15 71  
A1L15 H6    H6  H 0 1 N N N N N N 131.536 98.920  111.253 -8.151  -3.616 -1.697 H6    A1L15 72  
A1L15 H7    H7  H 0 1 N N N N N N 131.236 97.002  113.203 -5.803  -4.161 0.211  H7    A1L15 73  
A1L15 H8    H8  H 0 1 N N N N N N 132.735 94.249  109.584 -7.876  -8.047 2.226  H8    A1L15 74  
A1L15 H9    H9  H 0 1 N N N N N N 133.448 99.281  112.597 -7.270  -5.633 -2.623 H9    A1L15 75  
A1L15 H10   H10 H 0 1 N N N N N N 128.276 98.541  111.524 -8.571  -1.698 0.960  H10   A1L15 76  
A1L15 H11   H11 H 0 1 N N N N N N 129.217 94.620  106.865 -11.277 -5.982 4.454  H11   A1L15 77  
A1L15 H12   H12 H 0 1 N N N N N N 128.010 94.997  107.898 -11.248 -4.376 3.963  H12   A1L15 78  
A1L15 H13   H13 H 0 1 N N N N N N 125.056 107.769 107.753 1.420   4.458  2.762  H13   A1L15 79  
A1L15 H14   H14 H 0 1 N N N N N N 126.886 108.449 109.443 1.535   6.679  0.644  H14   A1L15 80  
A1L15 H15   H15 H 0 1 N N N N N N 123.217 107.905 108.408 1.581   2.373  1.294  H15   A1L15 81  
A1L15 H16   H16 H 0 1 N N N N N N 122.762 109.571 109.717 3.209   1.855  2.850  H16   A1L15 82  
A1L15 H17   H17 H 0 1 N N N N N N 121.429 107.914 111.793 5.470   2.433  0.927  H17   A1L15 83  
A1L15 H18   H18 H 0 1 N N N N N N 120.286 109.322 109.331 5.677   1.015  3.024  H18   A1L15 84  
A1L15 H19   H19 H 0 1 N N N N N N 119.428 108.967 110.868 4.528   -0.133 2.296  H19   A1L15 85  
A1L15 H20   H20 H 0 1 N N N N N N 127.270 106.253 110.530 -0.559  7.461  1.368  H20   A1L15 86  
A1L15 H21   H21 H 0 1 N N N N N N 127.617 104.955 107.947 -1.377  4.960  2.629  H21   A1L15 87  
A1L15 H22   H22 H 0 1 N N N N N N 122.831 106.081 110.853 3.604   3.025  -0.856 H22   A1L15 88  
A1L15 H23   H23 H 0 1 N N N N N N 121.971 106.669 107.184 2.023   -0.396 -0.536 H23   A1L15 89  
A1L15 H24   H24 H 0 1 N N N N N N 125.854 103.952 110.146 -2.680  6.393  1.010  H24   A1L15 90  
A1L15 H25   H25 H 0 1 N N N N N N 127.175 103.117 109.261 -1.569  5.871  -0.279 H25   A1L15 91  
A1L15 H26   H26 H 0 1 N N N N N N 123.866 101.815 111.013 0.122   5.074  -3.510 H26   A1L15 92  
A1L15 H27   H27 H 0 1 N N N N N N 123.457 100.682 106.740 -1.553  0.075  -3.752 H27   A1L15 93  
A1L15 H28   H28 H 0 1 N N N N N N 122.262 101.663 106.214 -2.228  1.332  -4.638 H28   A1L15 94  
A1L15 H29   H29 H 0 1 N N N N N N 124.837 101.150 113.961 -7.386  2.249  -0.630 H29   A1L15 95  
A1L15 H30   H30 H 0 1 N N N N N N 127.843 104.466 114.040 -5.554  5.073  0.834  H30   A1L15 96  
A1L15 H31   H31 H 0 1 N N N N N N 128.257 108.080 107.602 3.107   6.662  2.486  H31   A1L15 97  
A1L15 H32   H32 H 0 1 N N N N N N 123.388 109.431 111.966 4.852   3.532  3.297  H32   A1L15 98  
A1L15 H33   H33 H 0 1 N N N N N N 129.275 105.520 109.549 0.200   7.799  3.629  H33   A1L15 99  
A1L15 H34   H34 H 0 1 N N N N N N 120.505 113.141 112.423 8.672   -0.017 3.050  H34   A1L15 100 
A1L15 H35   H35 H 0 1 N N N N N N 116.356 110.843 114.497 10.936  -2.452 1.496  H35   A1L15 101 
A1L15 H36   H36 H 0 1 N N N N N N 113.770 112.667 111.862 11.356  -4.362 -3.726 H36   A1L15 102 
A1L15 H37   H37 H 0 1 N N N N N N 113.657 109.288 111.004 8.268   -4.498 -3.082 H37   A1L15 103 
# 
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 
A1L15 N64   C63   SING N N 1   
A1L15 N57   C56   DOUB Y N 2   
A1L15 N57   C58   SING Y N 3   
A1L15 O2D   C2D   SING N N 4   
A1L15 N6    C6    SING N N 5   
A1L15 C56   N55   SING Y N 6   
A1L15 C63   C58   DOUB Y N 7   
A1L15 C63   N62   SING Y N 8   
A1L15 C58   C59   SING Y N 9   
A1L15 O4D   C1D   SING N N 10  
A1L15 O4D   C4D   SING N N 11  
A1L15 C6    N1    DOUB Y N 12  
A1L15 C6    C5    SING Y N 13  
A1L15 C1D   C2D   SING N N 14  
A1L15 C1D   O34   SING N N 15  
A1L15 N1    C2    SING Y N 16  
A1L15 C2D   C3D   SING N N 17  
A1L15 C4D   C3D   SING N N 18  
A1L15 C4D   C5D   SING N N 19  
A1L15 N55   C59   SING Y N 20  
A1L15 N55   C54   SING N N 21  
A1L15 N62   C61   DOUB Y N 22  
A1L15 C59   N60   DOUB Y N 23  
A1L15 O3D   C3D   SING N N 24  
A1L15 C35   O34   SING N N 25  
A1L15 C35   C54   SING N N 26  
A1L15 C35   C36   SING N N 27  
A1L15 C2    N3    DOUB Y N 28  
A1L15 C5    N7    SING Y N 29  
A1L15 C5    C4    DOUB Y N 30  
A1L15 C5D   O5D   SING N N 31  
A1L15 C54   O53   SING N N 32  
A1L15 N7    C8    DOUB Y N 33  
A1L15 O49   P47   DOUB N N 34  
A1L15 O53   C38   SING N N 35  
A1L15 C61   N60   SING Y N 36  
A1L15 C36   C38   SING N N 37  
A1L15 C36   O37   SING N N 38  
A1L15 C39   C38   SING N N 39  
A1L15 C39   O40   SING N N 40  
A1L15 N3    C4    SING Y N 41  
A1L15 O52   P41   DOUB N N 42  
A1L15 C4    N9    SING Y N 43  
A1L15 O5D   PB    SING N N 44  
A1L15 O40   P41   SING N N 45  
A1L15 C8    N9    SING Y N 46  
A1L15 O46   P47   SING N N 47  
A1L15 O46   P44   SING N N 48  
A1L15 P47   O50   SING N N 49  
A1L15 P47   O48   SING N N 50  
A1L15 N9    "C1'" SING N N 51  
A1L15 P41   O43   SING N N 52  
A1L15 P41   O42   SING N N 53  
A1L15 O3A   PB    SING N N 54  
A1L15 O3A   PA    SING N N 55  
A1L15 O2A   PA    DOUB N N 56  
A1L15 PB    O1B   DOUB N N 57  
A1L15 PB    O2B   SING N N 58  
A1L15 "C2'" "C1'" SING N N 59  
A1L15 "C2'" "O2'" SING N N 60  
A1L15 "C2'" "C3'" SING N N 61  
A1L15 O43   P44   SING N N 62  
A1L15 P44   O51   DOUB N N 63  
A1L15 P44   O45   SING N N 64  
A1L15 "C1'" "O4'" SING N N 65  
A1L15 "C3'" "O3'" SING N N 66  
A1L15 "C3'" "C4'" SING N N 67  
A1L15 PA    "O5'" SING N N 68  
A1L15 PA    O1A   SING N N 69  
A1L15 "O4'" "C4'" SING N N 70  
A1L15 "O5'" "C5'" SING N N 71  
A1L15 "C4'" "C5'" SING N N 72  
A1L15 "C5'" H1    SING N N 73  
A1L15 "C5'" H2    SING N N 74  
A1L15 "C4'" H3    SING N N 75  
A1L15 "C3'" H4    SING N N 76  
A1L15 "O3'" H5    SING N N 77  
A1L15 "C2'" H6    SING N N 78  
A1L15 "C1'" H7    SING N N 79  
A1L15 C2    H8    SING N N 80  
A1L15 "O2'" H9    SING N N 81  
A1L15 C8    H10   SING N N 82  
A1L15 N6    H11   SING N N 83  
A1L15 N6    H12   SING N N 84  
A1L15 C1D   H13   SING N N 85  
A1L15 C2D   H14   SING N N 86  
A1L15 C35   H15   SING N N 87  
A1L15 C36   H16   SING N N 88  
A1L15 C38   H17   SING N N 89  
A1L15 C39   H18   SING N N 90  
A1L15 C39   H19   SING N N 91  
A1L15 C3D   H20   SING N N 92  
A1L15 C4D   H21   SING N N 93  
A1L15 C54   H22   SING N N 94  
A1L15 C56   H23   SING N N 95  
A1L15 C5D   H24   SING N N 96  
A1L15 C5D   H25   SING N N 97  
A1L15 C61   H26   SING N N 98  
A1L15 N64   H27   SING N N 99  
A1L15 N64   H28   SING N N 100 
A1L15 O1A   H29   SING N N 101 
A1L15 O2B   H30   SING N N 102 
A1L15 O2D   H31   SING N N 103 
A1L15 O37   H32   SING N N 104 
A1L15 O3D   H33   SING N N 105 
A1L15 O42   H34   SING N N 106 
A1L15 O45   H35   SING N N 107 
A1L15 O48   H36   SING N N 108 
A1L15 O50   H37   SING N N 109 
# 
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 
A1L15 InChI            InChI                1.06  "InChI=1S/C25H37N10O26P5/c26-19-11-21(30-4-28-19)34(6-32-11)23-16(39)13(36)8(55-23)1-52-63(44,45)60-64(46,47)53-2-9-14(37)17(40)25(57-9)58-18-15(38)10(3-54-65(48,49)61-66(50,51)59-62(41,42)43)56-24(18)35-7-33-12-20(27)29-5-31-22(12)35/h4-10,13-18,23-25,36-40H,1-3H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H2,26,28,30)(H2,27,29,31)(H2,41,42,43)/t8-,9-,10-,13-,14-,15-,16-,17-,18-,23-,24-,25+/m1/s1" 
A1L15 InChIKey         InChI                1.06  BLHBPWIRUPJXKW-VIUUMBSUSA-N                                                                                                                                                                                                                                                                                                                                                                                 
A1L15 SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O"                                                                                                                                                                                                                 
A1L15 SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[CH](O)[CH]4O)[CH](O)[CH]3O"                                                                                                                                                                                                                                   
A1L15 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O[C@@H]5[C@@H]([C@H](O[C@H]5n6cnc7c6ncnc7N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)N"                                                                                                                                                                                                                     
A1L15 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)OC5C(C(OC5n6cnc7c6ncnc7N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)N"                                                                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L15 
_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        "[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono 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 
A1L15 "Create component" 2024-05-28 PDBJ 
A1L15 "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L15 
_pdbx_chem_comp_synonyms.name         ADPr-ATP 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
