data_XRK
# 
_chem_comp.id                                    XRK 
_chem_comp.name                                  "methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H45 N9 O18 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-08 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        977.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XRK 
_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        8UL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
XRK C4  C1  C 0 1 Y N N N N N -5.567  53.124 85.389 3.873   1.815  -1.809 C4  XRK 1   
XRK C14 C2  C 0 1 N N N N N N -6.559  61.875 79.128 10.091  2.732  -2.905 C14 XRK 2   
XRK C5  C3  C 0 1 Y N N N N N -6.882  53.141 84.985 5.215   2.132  -1.857 C5  XRK 3   
XRK C6  C4  C 0 1 Y N N N N N -7.333  54.150 84.161 5.969   2.137  -0.697 C6  XRK 4   
XRK C11 C5  C 0 1 Y N N N N N -7.303  59.469 81.913 8.246   0.937  -0.132 C11 XRK 5   
XRK C7  C6  C 0 1 Y N N N N N -6.480  55.153 83.739 5.384   1.826  0.518  C7  XRK 6   
XRK C8  C7  C 0 1 N N S N N N -7.032  56.233 82.839 6.215   1.830  1.775  C8  XRK 7   
XRK C9  C8  C 0 1 N N N N N N -6.429  56.486 81.470 7.273   2.954  1.719  C9  XRK 8   
XRK C10 C9  C 0 1 N N R N N N -7.510  57.379 80.894 8.633   2.223  1.782  C10 XRK 9   
XRK C12 C10 C 0 1 Y N N N N N -7.218  60.027 80.658 9.156   1.745  -0.807 C12 XRK 10  
XRK C13 C11 C 0 1 Y N N N N N -6.657  61.260 80.488 9.102   1.854  -2.182 C13 XRK 11  
XRK N1  N1  N 0 1 N N N N N N -7.876  58.239 81.992 8.337   0.854  1.264  N1  XRK 12  
XRK N2  N2  N 0 1 N N N N N N -6.946  59.521 84.278 6.358   -0.583 -0.203 N2  XRK 13  
XRK C3  C12 C 0 1 Y N N N N N -4.706  54.121 84.984 3.275   1.506  -0.586 C3  XRK 14  
XRK N3  N3  N 0 1 Y N N N N N -4.907  74.089 88.693 -9.132  1.643  0.233  N3  XRK 15  
XRK C1  C13 C 0 1 N N N N N N -1.843  52.809 86.720 -0.306  0.826  -1.521 C1  XRK 16  
XRK C15 C14 C 0 1 Y N N N N N -6.164  61.957 81.628 8.144   1.160  -2.899 C15 XRK 17  
XRK C16 C15 C 0 1 N N N N N N -5.550  63.310 81.456 8.092   1.282  -4.400 C16 XRK 18  
XRK C17 C16 C 0 1 Y N N N N N -6.263  61.386 82.866 7.236   0.354  -2.239 C17 XRK 19  
XRK C18 C17 C 0 1 Y N N N N N -6.831  60.130 83.017 7.286   0.238  -0.857 C18 XRK 20  
XRK C19 C18 C 0 1 N N N N N N -6.338  60.180 85.456 5.422   -1.416 -0.963 C19 XRK 21  
XRK C2  C19 C 0 1 N N N N N N -3.313  54.066 85.410 1.837   1.171  -0.527 C2  XRK 22  
XRK C20 C20 C 0 1 N N S N N N -7.270  61.053 86.231 4.051   -1.392 -0.284 C20 XRK 23  
XRK C21 C21 C 0 1 N N S N N N -6.499  62.022 87.120 2.994   -1.931 -1.250 C21 XRK 24  
XRK C22 C22 C 0 1 N N R N N N -7.299  62.666 88.237 1.623   -1.907 -0.571 C22 XRK 25  
XRK C23 C23 C 0 1 N N N N N N -6.430  63.534 89.109 0.566   -2.446 -1.536 C23 XRK 26  
XRK C24 C24 C 0 1 N N N N N N -6.104  69.799 89.813 -7.152  -2.533 0.455  C24 XRK 27  
XRK C25 C25 C 0 1 N N R N N N -6.692  71.131 89.464 -7.738  -1.467 1.383  C25 XRK 28  
XRK C26 C26 C 0 1 N N R N N N -6.022  73.175 88.771 -8.836  0.561  1.175  C26 XRK 29  
XRK C27 C27 C 0 1 Y N N N N N -3.752  73.947 87.992 -8.765  1.694  -1.079 C27 XRK 30  
XRK C28 C28 C 0 1 Y N N N N N -3.620  75.810 88.962 -9.865  3.522  -0.690 C28 XRK 31  
XRK C29 C29 C 0 1 Y N N N N N -3.303  77.066 89.480 -10.532 4.759  -0.695 C29 XRK 32  
XRK C30 C30 C 0 1 Y N N N N N -5.340  77.025 90.535 -11.048 4.450  1.534  C30 XRK 33  
XRK C31 C31 C 0 1 Y N N N N N -4.835  75.293 89.309 -9.835  2.789  0.508  C31 XRK 34  
XRK C32 C32 C 0 1 N N R N N N -6.333  72.465 87.476 -9.964  -0.502 1.158  C32 XRK 35  
XRK C33 C33 C 0 1 N N S N N N -7.090  71.253 88.000 -9.225  -1.768 1.653  C33 XRK 36  
XRK C34 C34 C 0 1 N N N N N N -7.561  58.334 84.420 6.350   -0.586 1.153  C34 XRK 37  
XRK C35 C35 C 0 1 N N N N N N -8.891  57.138 85.699 5.786   -1.653 3.129  C35 XRK 38  
XRK C36 C36 C 0 1 N N N N N N -9.274  56.980 83.427 7.216   0.188  3.334  C36 XRK 39  
XRK C37 C37 C 0 1 N N S N N N -7.878  57.477 83.228 7.036   0.529  1.882  C37 XRK 40  
XRK C38 C38 C 0 1 Y N N N N N -5.156  55.128 84.150 4.043   1.508  0.580  C38 XRK 41  
XRK N4  N4  N 0 1 Y N N N N N -2.946  74.953 88.124 -9.193  2.798  -1.618 N4  XRK 42  
XRK N5  N5  N 0 1 N N N N N N -2.174  77.697 89.230 -10.594 5.525  -1.845 N5  XRK 43  
XRK N6  N6  N 0 1 Y N N N N N -4.200  77.656 90.281 -11.103 5.174  0.431  N6  XRK 44  
XRK N7  N7  N 0 1 Y N N N N N -5.756  75.858 90.088 -10.435 3.286  1.585  N7  XRK 45  
XRK N8  N8  N 0 1 N N N N N N -7.919  57.978 85.593 5.729   -1.538 1.798  N8  XRK 46  
XRK N9  N9  N 0 1 N N N N N N -9.664  56.761 84.667 6.573   -0.861 3.876  N9  XRK 47  
XRK O1  O1  O 0 1 N N N N N N -3.151  53.397 86.534 1.100   1.164  -1.654 O1  XRK 48  
XRK O10 O2  O 0 1 N N N N N N -5.984  66.708 89.670 -3.328  -2.611 -0.683 O10 XRK 49  
XRK O11 O3  O 0 1 N N N N N N -7.848  66.957 88.088 -4.744  -4.715 0.009  O11 XRK 50  
XRK O12 O4  O 0 1 N N N N N N -5.632  68.038 87.628 -5.370  -3.311 -1.992 O12 XRK 51  
XRK O13 O5  O 0 1 N N N N N N -7.070  68.818 89.443 -5.751  -2.303 0.290  O13 XRK 52  
XRK O14 O6  O 0 1 N N N N N N -5.704  72.149 89.656 -7.671  -0.178 0.750  O14 XRK 53  
XRK O15 O7  O 0 1 N N N N N N -7.197  73.282 86.735 -11.017 -0.142 2.055  O15 XRK 54  
XRK O16 O8  O 0 1 N N N N N N -8.495  71.331 87.922 -9.450  -1.964 3.051  O16 XRK 55  
XRK O17 O9  O 0 1 N N N N N N -9.125  56.667 86.771 5.108   -2.500 3.679  O17 XRK 56  
XRK O18 O10 O 0 1 N N N N N N -10.005 56.769 82.496 7.949   0.864  4.024  O18 XRK 57  
XRK O2  O11 O 0 1 N N N N N N -2.396  54.510 84.786 1.320   0.903  0.539  O2  XRK 58  
XRK O3  O12 O 0 1 N N N N N N -8.621  56.626 80.547 9.103   2.157  3.130  O3  XRK 59  
XRK O4  O13 O 0 1 N N N N N N -7.919  61.812 85.303 4.086   -2.208 0.889  O4  XRK 60  
XRK O5  O14 O 0 1 N N N N N N -5.503  61.339 87.763 2.959   -1.115 -2.422 O5  XRK 61  
XRK O6  O15 O 0 1 N N N N N N -8.339  63.447 87.672 1.658   -2.724 0.602  O6  XRK 62  
XRK O7  O16 O 0 1 N N N N N N -7.181  64.576 89.754 -0.729  -2.316 -0.947 O7  XRK 63  
XRK O8  O17 O 0 1 N N N N N N -7.494  66.086 91.558 -2.316  -1.881 -2.997 O8  XRK 64  
XRK O9  O18 O 0 1 N N N N N N -5.262  64.976 91.251 -1.959  -4.206 -2.081 O9  XRK 65  
XRK P1  P1  P 0 1 N N N N N N -6.446  65.597 90.677 -2.080  -2.784 -1.686 P1  XRK 66  
XRK P2  P2  P 0 1 N N N N N N -6.644  67.608 88.573 -4.810  -3.237 -0.624 P2  XRK 67  
XRK H1  H1  H 0 1 N N N N N N -5.209  52.328 86.025 3.285   1.810  -2.716 H1  XRK 68  
XRK H2  H2  H 0 1 N N N N N N -7.464  62.467 78.927 10.973  2.147  -3.167 H2  XRK 69  
XRK H3  H3  H 0 1 N N N N N N -5.676  62.529 79.084 9.632   3.124  -3.813 H3  XRK 70  
XRK H4  H4  H 0 1 N N N N N N -6.465  61.081 78.373 10.383  3.559  -2.259 H4  XRK 71  
XRK H5  H5  H 0 1 N N N N N N -7.559  52.366 85.312 5.678   2.375  -2.802 H5  XRK 72  
XRK H6  H6  H 0 1 N N N N N N -8.365  54.157 83.841 7.019   2.385  -0.740 H6  XRK 73  
XRK H7  H7  H 0 1 N N N N N N -7.883  55.640 82.472 5.577   1.950  2.651  H7  XRK 74  
XRK H8  H8  H 0 1 N N N N N N -6.311  55.557 80.893 7.185   3.510  0.786  H8  XRK 75  
XRK H9  H9  H 0 1 N N N N N N -5.460  57.002 81.536 7.161   3.623  2.571  H9  XRK 76  
XRK H10 H10 H 0 1 N N N N N N -7.116  57.957 80.045 9.364   2.722  1.146  H10 XRK 77  
XRK H11 H11 H 0 1 N N N N N N -7.597  59.487 79.803 9.906   2.290  -0.253 H11 XRK 78  
XRK H12 H12 H 0 1 N N N N N N -1.813  52.277 87.682 -0.781  0.857  -2.501 H12 XRK 79  
XRK H13 H13 H 0 1 N N N N N N -1.640  52.101 85.903 -0.400  -0.176 -1.102 H13 XRK 80  
XRK H14 H14 H 0 1 N N N N N N -1.081  53.602 86.716 -0.790  1.543  -0.859 H14 XRK 81  
XRK H15 H15 H 0 1 N N N N N N -6.330  64.081 81.545 8.722   0.514  -4.850 H15 XRK 82  
XRK H16 H16 H 0 1 N N N N N N -4.788  63.468 82.233 7.064   1.152  -4.740 H16 XRK 83  
XRK H17 H17 H 0 1 N N N N N N -5.080  63.376 80.463 8.451   2.267  -4.698 H17 XRK 84  
XRK H18 H18 H 0 1 N N N N N N -5.896  61.917 83.732 6.489   -0.188 -2.800 H18 XRK 85  
XRK H19 H19 H 0 1 N N N N N N -5.961  59.397 86.130 5.332   -1.027 -1.977 H19 XRK 86  
XRK H20 H20 H 0 1 N N N N N N -5.498  60.799 85.107 5.792   -2.440 -0.997 H20 XRK 87  
XRK H21 H21 H 0 1 N N N N N N -7.957  60.445 86.838 3.801   -0.368 -0.006 H21 XRK 88  
XRK H22 H22 H 0 1 N N N N N N -6.079  62.817 86.487 3.244   -2.955 -1.527 H22 XRK 89  
XRK H23 H23 H 0 1 N N N N N N -7.731  61.868 88.859 1.373   -0.883 -0.293 H23 XRK 90  
XRK H24 H24 H 0 1 N N N N N N -5.961  62.905 89.880 0.600   -1.879 -2.467 H24 XRK 91  
XRK H25 H25 H 0 1 N N N N N N -5.649  63.994 88.486 0.766   -3.497 -1.745 H25 XRK 92  
XRK H26 H26 H 0 1 N N N N N N -5.902  69.744 90.893 -7.309  -3.520 0.891  H26 XRK 93  
XRK H27 H27 H 0 1 N N N N N N -5.169  69.639 89.257 -7.645  -2.482 -0.515 H27 XRK 94  
XRK H28 H28 H 0 1 N N N N N N -7.571  71.323 90.096 -7.185  -1.449 2.322  H28 XRK 95  
XRK H29 H29 H 0 1 N N N N N N -6.921  73.712 89.108 -8.694  0.957  2.181  H29 XRK 96  
XRK H30 H30 H 0 1 N N N N N N -3.528  73.082 87.385 -8.201  0.930  -1.594 H30 XRK 97  
XRK H31 H31 H 0 1 N N N N N N -6.019  77.539 91.199 -11.525 4.826  2.427  H31 XRK 98  
XRK H32 H32 H 0 1 N N N N N N -5.421  72.175 86.934 -10.348 -0.646 0.148  H32 XRK 99  
XRK H33 H33 H 0 1 N N N N N N -6.732  70.361 87.466 -9.546  -2.643 1.088  H33 XRK 100 
XRK H35 H35 H 0 1 N N N N N N -4.474  55.897 83.818 3.588   1.266  1.529  H35 XRK 101 
XRK H36 H36 H 0 1 N N N N N N -2.168  78.574 89.711 -10.174 5.210  -2.661 H36 XRK 102 
XRK H37 H37 H 0 1 N N N N N N -1.405  77.140 89.543 -11.058 6.377  -1.836 H37 XRK 103 
XRK H39 H39 H 0 1 N N N N N N -10.540 56.312 84.840 6.677   -1.048 4.822  H39 XRK 104 
XRK H40 H40 H 0 1 N N N N N N -7.814  66.892 87.141 -4.386  -4.743 0.908  H40 XRK 105 
XRK H41 H41 H 0 1 N N N N N N -6.720  74.036 86.411 -11.703 -0.817 2.147  H41 XRK 106 
XRK H42 H42 H 0 1 N N N N N N -8.877  70.534 88.270 -10.378 -2.100 3.285  H42 XRK 107 
XRK H43 H43 H 0 1 N N N N N N -9.239  56.622 81.268 9.256   3.021  3.536  H43 XRK 108 
XRK H44 H44 H 0 1 N N N N N N -8.531  62.393 85.740 4.303   -3.135 0.716  H44 XRK 109 
XRK H45 H45 H 0 1 N N N N N N -5.017  61.936 88.320 2.742   -0.188 -2.250 H45 XRK 110 
XRK H46 H46 H 0 1 N N N N N N -8.844  63.853 88.367 1.875   -3.650 0.430  H46 XRK 111 
XRK H47 H47 H 0 1 N N N N N N -7.250  65.924 92.462 -2.404  -0.936 -2.813 H47 XRK 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 
XRK C14 C13 SING N N 1   
XRK C13 C12 DOUB Y N 2   
XRK C13 C15 SING Y N 3   
XRK O3  C10 SING N N 4   
XRK C12 C11 SING Y N 5   
XRK C10 C9  SING N N 6   
XRK C10 N1  SING N N 7   
XRK C16 C15 SING N N 8   
XRK C9  C8  SING N N 9   
XRK C15 C17 DOUB Y N 10  
XRK C11 N1  SING N N 11  
XRK C11 C18 DOUB Y N 12  
XRK N1  C37 SING N N 13  
XRK O18 C36 DOUB N N 14  
XRK C8  C37 SING N N 15  
XRK C8  C7  SING N N 16  
XRK C17 C18 SING Y N 17  
XRK C18 N2  SING N N 18  
XRK C37 C36 SING N N 19  
XRK C37 C34 SING N N 20  
XRK C36 N9  SING N N 21  
XRK C7  C38 DOUB Y N 22  
XRK C7  C6  SING Y N 23  
XRK C38 C3  SING Y N 24  
XRK C6  C5  DOUB Y N 25  
XRK N2  C34 SING N N 26  
XRK N2  C19 SING N N 27  
XRK C34 N8  DOUB N N 28  
XRK N9  C35 SING N N 29  
XRK O2  C2  DOUB N N 30  
XRK C3  C4  DOUB Y N 31  
XRK C3  C2  SING N N 32  
XRK C5  C4  SING Y N 33  
XRK O4  C20 SING N N 34  
XRK C2  O1  SING N N 35  
XRK C19 C20 SING N N 36  
XRK N8  C35 SING N N 37  
XRK C35 O17 DOUB N N 38  
XRK C20 C21 SING N N 39  
XRK O1  C1  SING N N 40  
XRK O15 C32 SING N N 41  
XRK C21 O5  SING N N 42  
XRK C21 C22 SING N N 43  
XRK C32 C33 SING N N 44  
XRK C32 C26 SING N N 45  
XRK O12 P2  DOUB N N 46  
XRK O6  C22 SING N N 47  
XRK O16 C33 SING N N 48  
XRK C27 N4  DOUB Y N 49  
XRK C27 N3  SING Y N 50  
XRK C33 C25 SING N N 51  
XRK O11 P2  SING N N 52  
XRK N4  C28 SING Y N 53  
XRK C22 C23 SING N N 54  
XRK P2  O13 SING N N 55  
XRK P2  O10 SING N N 56  
XRK N3  C26 SING N N 57  
XRK N3  C31 SING Y N 58  
XRK C26 O14 SING N N 59  
XRK C28 C31 DOUB Y N 60  
XRK C28 C29 SING Y N 61  
XRK C23 O7  SING N N 62  
XRK N5  C29 SING N N 63  
XRK C31 N7  SING Y N 64  
XRK O13 C24 SING N N 65  
XRK C25 O14 SING N N 66  
XRK C25 C24 SING N N 67  
XRK C29 N6  DOUB Y N 68  
XRK O10 P1  SING N N 69  
XRK O7  P1  SING N N 70  
XRK N7  C30 DOUB Y N 71  
XRK N6  C30 SING Y N 72  
XRK P1  O9  DOUB N N 73  
XRK P1  O8  SING N N 74  
XRK C4  H1  SING N N 75  
XRK C14 H2  SING N N 76  
XRK C14 H3  SING N N 77  
XRK C14 H4  SING N N 78  
XRK C5  H5  SING N N 79  
XRK C6  H6  SING N N 80  
XRK C8  H7  SING N N 81  
XRK C9  H8  SING N N 82  
XRK C9  H9  SING N N 83  
XRK C10 H10 SING N N 84  
XRK C12 H11 SING N N 85  
XRK C1  H12 SING N N 86  
XRK C1  H13 SING N N 87  
XRK C1  H14 SING N N 88  
XRK C16 H15 SING N N 89  
XRK C16 H16 SING N N 90  
XRK C16 H17 SING N N 91  
XRK C17 H18 SING N N 92  
XRK C19 H19 SING N N 93  
XRK C19 H20 SING N N 94  
XRK C20 H21 SING N N 95  
XRK C21 H22 SING N N 96  
XRK C22 H23 SING N N 97  
XRK C23 H24 SING N N 98  
XRK C23 H25 SING N N 99  
XRK C24 H26 SING N N 100 
XRK C24 H27 SING N N 101 
XRK C25 H28 SING N N 102 
XRK C26 H29 SING N N 103 
XRK C27 H30 SING N N 104 
XRK C30 H31 SING N N 105 
XRK C32 H32 SING N N 106 
XRK C33 H33 SING N N 107 
XRK C38 H35 SING N N 108 
XRK N5  H36 SING N N 109 
XRK N5  H37 SING N N 110 
XRK N9  H39 SING N N 111 
XRK O11 H40 SING N N 112 
XRK O15 H41 SING N N 113 
XRK O16 H42 SING N N 114 
XRK O3  H43 SING N N 115 
XRK O4  H44 SING N N 116 
XRK O5  H45 SING N N 117 
XRK O6  H46 SING N N 118 
XRK O8  H47 SING N N 119 
# 
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 
XRK SMILES           ACDLabs              12.01 "O=C(OC)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123"                                                                                                                                                                                                                                                                
XRK InChI            InChI                1.06  "InChI=1S/C38H45N9O18P2/c1-16-7-21-22(8-17(16)2)47-26(50)10-20(18-5-4-6-19(9-18)34(54)61-3)38(47)35(43-37(56)44-36(38)55)45(21)11-23(48)28(51)24(49)12-62-66(57,58)65-67(59,60)63-13-25-29(52)30(53)33(64-25)46-15-42-27-31(39)40-14-41-32(27)46/h4-9,14-15,20,23-26,28-30,33,48-53H,10-13H2,1-3H3,(H,57,58)(H,59,60)(H2,39,40,41)(H,44,55,56)/t20-,23-,24+,25+,26+,28-,29+,30+,33+,38-/m0/s1" 
XRK InChIKey         InChI                1.06  OHUJIYYQWBQXIL-WFJCCZFFSA-N                                                                                                                                                                                                                                                                                                                                                                    
XRK SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C@@]238"                                                                                                                                                                                                                 
XRK SMILES           CACTVS               3.385 "COC(=O)c1cccc(c1)[CH]2C[CH](O)N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C]238"                                                                                                                                                                                                                               
XRK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)OC)O"                                                                                                                                                                                                                     
XRK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)OC)O"                                                                                                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           XRK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XRK "Create component" 2023-11-08 RCSB 
XRK "Initial release"  2025-02-05 RCSB 
# 
