data_SV9
# 
_chem_comp.id                                    SV9 
_chem_comp.name                                  "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[3-[4-(3-phenylphenyl)phenyl]propanoyl]-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H51 N9 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-19 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        1071.917 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SV9 
_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        8BOP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
SV9 C4  C1  C 0 1 Y N N N N N -7.085  59.164 83.429 -3.788  -3.008 1.527  C4  SV9 1   
SV9 C14 C2  C 0 1 Y N N N N N -6.360  52.315 84.961 -7.989  2.940  -1.681 C14 SV9 2   
SV9 C5  C3  C 0 1 Y N N N N N -7.620  58.536 82.339 -4.853  -2.536 0.760  C5  SV9 3   
SV9 C6  C4  C 0 1 Y N N N N N -7.480  59.074 81.077 -5.588  -1.446 1.191  C6  SV9 4   
SV9 C11 C5  C 0 1 N N N N N N -6.275  55.610 83.070 -7.350  -0.735 -2.252 C11 SV9 5   
SV9 C7  C6  C 0 1 Y N N N N N -6.871  60.273 80.904 -5.264  -0.827 2.386  C7  SV9 6   
SV9 C8  C7  C 0 1 N N N N N N -6.752  60.851 79.527 -6.063  0.360  2.859  C8  SV9 7   
SV9 C9  C8  C 0 1 N N N N N N -8.041  56.359 81.518 -6.000  -2.605 -1.339 C9  SV9 8   
SV9 C10 C9  C 0 1 N N N N N N -6.936  55.369 81.740 -6.695  -1.313 -0.995 C10 SV9 9   
SV9 C12 C10 C 0 1 Y N N N N N -5.861  54.388 83.848 -8.045  0.557  -1.908 C12 SV9 10  
SV9 C13 C11 C 0 1 Y N N N N N -6.764  53.418 84.229 -7.357  1.753  -1.995 C13 SV9 11  
SV9 N1  N1  N 0 1 N N N N N N -8.192  57.336 82.477 -5.166  -3.179 -0.450 N1  SV9 12  
SV9 N2  N2  N 0 1 N N N N N N -8.522  57.169 86.105 -2.984  -6.120 -0.212 N2  SV9 13  
SV9 C3  C12 C 0 1 Y N N N N N -6.485  60.403 83.280 -3.473  -2.387 2.724  C3  SV9 14  
SV9 N3  N3  N 0 1 N N N N N N -9.945  55.618 85.140 -4.493  -6.450 -1.979 N3  SV9 15  
SV9 C1  C13 C 0 1 N N N N N N -5.670  62.285 81.872 -3.863  -0.615 4.447  C1  SV9 16  
SV9 C15 C14 C 0 1 Y N N N N N -5.039  52.157 85.369 -9.322  2.930  -1.275 C15 SV9 17  
SV9 C16 C15 C 0 1 Y N N N N N -4.584  50.961 86.124 -10.005 4.202  -0.931 C16 SV9 18  
SV9 C17 C16 C 0 1 Y N N N N N -3.465  51.002 86.946 -9.314  5.410  -1.013 C17 SV9 19  
SV9 C18 C17 C 0 1 Y N N N N N -3.038  49.875 87.618 -9.948  6.594  -0.693 C18 SV9 20  
SV9 C19 C18 C 0 1 Y N N N N N -3.708  48.679 87.457 -11.269 6.589  -0.291 C19 SV9 21  
SV9 C2  C19 C 0 1 Y N N N N N -6.360  60.965 82.042 -4.209  -1.294 3.148  C2  SV9 22  
SV9 C20 C20 C 0 1 Y N N N N N -4.822  48.590 86.632 -11.970 5.387  -0.205 C20 SV9 23  
SV9 C21 C21 C 0 1 Y N N N N N -5.541  47.306 86.420 -13.390 5.383  0.227  C21 SV9 24  
SV9 C22 C22 C 0 1 Y N N N N N -4.953  46.269 85.705 -14.090 4.182  0.318  C22 SV9 25  
SV9 C23 C23 C 0 1 Y N N N N N -5.628  45.080 85.488 -15.410 4.184  0.721  C23 SV9 26  
SV9 C24 C24 C 0 1 Y N N N N N -6.906  44.912 85.967 -16.038 5.376  1.033  C24 SV9 27  
SV9 C25 C25 C 0 1 Y N N N N N -7.514  45.925 86.662 -15.348 6.572  0.944  C25 SV9 28  
SV9 C26 C26 C 0 1 Y N N N N N -6.839  47.115 86.882 -14.026 6.581  0.549  C26 SV9 29  
SV9 C27 C27 C 0 1 Y N N N N N -5.230  49.740 85.966 -11.337 4.191  -0.532 C27 SV9 30  
SV9 C28 C28 C 0 1 Y N N N N N -4.139  53.141 84.996 -10.011 1.722  -1.194 C28 SV9 31  
SV9 C29 C29 C 0 1 Y N N N N N -4.553  54.233 84.259 -9.371  0.542  -1.515 C29 SV9 32  
SV9 C30 C30 C 0 1 N N N N N N -8.684  56.975 83.753 -4.587  -4.441 -0.714 C30 SV9 33  
SV9 C31 C31 C 0 1 N N N N N N -8.119  57.556 84.872 -3.536  -4.890 0.057  C31 SV9 34  
SV9 C32 C32 C 0 1 N N N N N N -9.449  56.187 86.266 -3.468  -6.873 -1.217 C32 SV9 35  
SV9 C33 C33 C 0 1 N N N N N N -9.572  55.967 83.867 -5.068  -5.250 -1.756 C33 SV9 36  
SV9 C34 C34 C 0 1 N N N N N N -6.623  59.293 85.845 -1.762  -4.436 1.703  C34 SV9 37  
SV9 C35 C35 C 0 1 N N S N N N -7.536  60.316 86.463 -0.633  -3.760 0.922  C35 SV9 38  
SV9 C36 C36 C 0 1 N N S N N N -6.763  61.338 87.285 0.708   -4.085 1.582  C36 SV9 39  
SV9 C37 C37 C 0 1 N N R N N N -7.554  62.057 88.369 1.837   -3.409 0.801  C37 SV9 40  
SV9 C38 C38 C 0 1 N N N N N N -6.741  63.175 88.966 3.179   -3.734 1.460  C38 SV9 41  
SV9 C39 C39 C 0 1 N N N N N N -6.430  69.095 89.484 9.964   -0.549 -1.253 C39 SV9 42  
SV9 C40 C40 C 0 1 N N R N N N -6.937  70.503 89.413 9.981   0.840  -1.894 C40 SV9 43  
SV9 C41 C41 C 0 1 N N R N N N -6.217  72.558 88.918 10.383  3.023  -1.232 C41 SV9 44  
SV9 C42 C42 C 0 1 Y N N N N N -3.872  73.197 88.242 10.380  3.506  1.245  C42 SV9 45  
SV9 C43 C43 C 0 1 Y N N N N N -3.741  75.120 89.084 10.737  5.644  1.279  C43 SV9 46  
SV9 C44 C44 C 0 1 Y N N N N N -3.412  76.393 89.543 10.955  7.003  1.565  C44 SV9 47  
SV9 C45 C45 C 0 1 Y N N N N N -5.522  76.487 90.453 11.100  7.421  -0.700 C45 SV9 48  
SV9 C46 C46 C 0 1 Y N N N N N -4.997  74.666 89.375 10.716  5.245  -0.068 C46 SV9 49  
SV9 C47 C47 C 0 1 N N R N N N -6.840  72.112 87.624 11.774  2.470  -1.633 C47 SV9 50  
SV9 C48 C48 C 0 1 N N S N N N -7.651  70.922 88.129 11.402  1.171  -2.389 C48 SV9 51  
SV9 N4  N4  N 0 1 N N N N N N -7.248  58.604 84.698 -3.049  -4.112 1.081  N4  SV9 52  
SV9 N5  N5  N 0 1 Y N N N N N -5.081  73.437 88.814 10.489  3.892  -0.058 N5  SV9 53  
SV9 N6  N6  N 0 1 Y N N N N N -3.040  74.187 88.360 10.526  4.535  2.027  N6  SV9 54  
SV9 N7  N7  N 0 1 N N N N N N -2.248  76.970 89.327 10.987  7.455  2.873  N7  SV9 55  
SV9 N8  N8  N 0 1 Y N N N N N -4.344  77.062 90.236 11.129  7.844  0.551  N8  SV9 56  
SV9 N9  N9  N 0 1 Y N N N N N -5.948  75.306 90.056 10.900  6.159  -1.015 N9  SV9 57  
SV9 O1  O1  O 0 1 N N N N N N -8.837  56.244 80.620 -6.192  -3.129 -2.417 O1  SV9 58  
SV9 O10 O2  O 0 1 N N N N N N -6.373  66.229 89.952 6.671   -2.270 0.202  O10 SV9 59  
SV9 O11 O3  O 0 1 N N N N N N -8.238  66.087 88.349 8.526   -3.496 -1.201 O11 SV9 60  
SV9 O12 O4  O 0 1 N N N N N N -5.945  67.116 87.748 9.044   -2.461 1.042  O12 SV9 61  
SV9 O13 O5  O 0 1 N N N N N N -7.505  68.199 89.283 8.625   -0.888 -0.887 O13 SV9 62  
SV9 O14 O6  O 0 1 N N N N N N -5.796  71.363 89.477 9.626   1.834  -0.918 O14 SV9 63  
SV9 O15 O7  O 0 1 N N N N N N -7.640  73.206 87.276 12.458  3.383  -2.494 O15 SV9 64  
SV9 O16 O8  O 0 1 N N N N N N -8.970  71.294 88.469 11.400  1.398  -3.800 O16 SV9 65  
SV9 O2  O9  O 0 1 N N N N N N -9.817  55.835 87.360 -2.968  -7.959 -1.441 O2  SV9 66  
SV9 O3  O10 O 0 1 N N N N N N -10.090 55.398 82.921 -5.996  -4.873 -2.452 O3  SV9 67  
SV9 O4  O11 O 0 1 N N N N N N -8.127  61.004 85.436 -0.631  -4.240 -0.424 O4  SV9 68  
SV9 O5  O12 O 0 1 N N N N N N -5.729  60.684 87.911 0.706   -3.605 2.928  O5  SV9 69  
SV9 O6  O13 O 0 1 N N N N N N -8.770  62.558 87.831 1.839   -3.889 -0.545 O6  SV9 70  
SV9 O7  O14 O 0 1 N N N N N N -7.477  64.115 89.771 4.221   -3.010 0.803  O7  SV9 71  
SV9 O8  O15 O 0 1 N N N N N N -7.516  65.230 91.938 5.950   -2.511 2.719  O8  SV9 72  
SV9 O9  O16 O 0 1 N N N N N N -5.368  64.306 91.010 6.192   -4.529 1.222  O9  SV9 73  
SV9 P1  P1  P 0 1 N N N N N N -6.651  64.952 90.793 5.768   -3.111 1.236  P1  SV9 74  
SV9 P2  P2  P 0 1 N N N N N N -7.032  66.848 88.685 8.234   -2.283 -0.184 P2  SV9 75  
SV9 H1  H1  H 0 1 N N N N N N -7.087  51.560 85.221 -7.450  3.873  -1.745 H1  SV9 76  
SV9 H2  H2  H 0 1 N N N N N N -7.858  58.536 80.220 -6.412  -1.079 0.597  H2  SV9 77  
SV9 H3  H3  H 0 1 N N N N N N -5.373  56.213 82.890 -6.585  -0.547 -3.006 H3  SV9 78  
SV9 H4  H4  H 0 1 N N N N N N -6.979  56.181 83.694 -8.078  -1.447 -2.642 H4  SV9 79  
SV9 H5  H5  H 0 1 N N N N N N -7.635  61.471 79.311 -6.896  0.016  3.472  H5  SV9 80  
SV9 H6  H6  H 0 1 N N N N N N -5.845  61.471 79.467 -5.424  1.017  3.448  H6  SV9 81  
SV9 H7  H7  H 0 1 N N N N N N -6.688  60.036 78.791 -6.448  0.905  1.997  H7  SV9 82  
SV9 H8  H8  H 0 1 N N N N N N -7.352  54.351 81.721 -5.968  -0.602 -0.605 H8  SV9 83  
SV9 H9  H9  H 0 1 N N N N N N -6.189  55.474 80.940 -7.460  -1.502 -0.241 H9  SV9 84  
SV9 H10 H10 H 0 1 N N N N N N -7.803  53.521 83.952 -6.324  1.760  -2.310 H10 SV9 85  
SV9 H11 H11 H 0 1 N N N N N N -8.131  57.613 86.911 -2.244  -6.445 0.324  H11 SV9 86  
SV9 H12 H12 H 0 1 N N N N N N -6.114  60.928 84.148 -2.653  -2.752 3.324  H12 SV9 87  
SV9 H13 H13 H 0 1 N N N N N N -10.628 54.896 85.244 -4.821  -7.013 -2.697 H13 SV9 88  
SV9 H14 H14 H 0 1 N N N N N N -6.407  63.098 81.951 -4.420  -1.081 5.260  H14 SV9 89  
SV9 H15 H15 H 0 1 N N N N N N -4.908  62.404 82.656 -2.794  -0.713 4.636  H15 SV9 90  
SV9 H16 H16 H 0 1 N N N N N N -5.188  62.322 80.884 -4.125  0.442  4.386  H16 SV9 91  
SV9 H17 H17 H 0 1 N N N N N N -2.922  51.928 87.061 -8.281  5.420  -1.328 H17 SV9 92  
SV9 H18 H18 H 0 1 N N N N N N -2.179  49.929 88.270 -9.409  7.528  -0.758 H18 SV9 93  
SV9 H19 H19 H 0 1 N N N N N N -3.361  47.800 87.980 -11.760 7.518  -0.041 H19 SV9 94  
SV9 H20 H20 H 0 1 N N N N N N -3.954  46.393 85.313 -13.600 3.251  0.074  H20 SV9 95  
SV9 H21 H21 H 0 1 N N N N N N -5.149  44.282 84.941 -15.953 3.254  0.792  H21 SV9 96  
SV9 H22 H22 H 0 1 N N N N N N -7.430  43.983 85.796 -17.071 5.373  1.347  H22 SV9 97  
SV9 H23 H23 H 0 1 N N N N N N -8.518  45.796 87.038 -15.844 7.500  1.188  H23 SV9 98  
SV9 H24 H24 H 0 1 N N N N N N -7.331  47.910 87.423 -13.487 7.514  0.484  H24 SV9 99  
SV9 H25 H25 H 0 1 N N N N N N -6.080  49.683 85.302 -11.878 3.258  -0.471 H25 SV9 100 
SV9 H26 H26 H 0 1 N N N N N N -3.102  53.053 85.285 -11.045 1.709  -0.880 H26 SV9 101 
SV9 H27 H27 H 0 1 N N N N N N -3.829  54.990 83.996 -9.904  -0.395 -1.449 H27 SV9 102 
SV9 H28 H28 H 0 1 N N N N N N -6.362  58.545 86.608 -1.615  -5.516 1.692  H28 SV9 103 
SV9 H29 H29 H 0 1 N N N N N N -5.709  59.798 85.499 -1.757  -4.079 2.733  H29 SV9 104 
SV9 H30 H30 H 0 1 N N N N N N -8.279  59.816 87.101 -0.787  -2.681 0.923  H30 SV9 105 
SV9 H31 H31 H 0 1 N N N N N N -6.365  62.097 86.595 0.862   -5.164 1.581  H31 SV9 106 
SV9 H32 H32 H 0 1 N N N N N N -7.779  61.332 89.165 1.684   -2.330 0.802  H32 SV9 107 
SV9 H33 H33 H 0 1 N N N N N N -5.960  62.726 89.598 3.146   -3.448 2.512  H33 SV9 108 
SV9 H34 H34 H 0 1 N N N N N N -6.271  63.730 88.141 3.374   -4.803 1.381  H34 SV9 109 
SV9 H35 H35 H 0 1 N N N N N N -5.982  68.915 90.473 10.343  -1.282 -1.964 H35 SV9 110 
SV9 H36 H36 H 0 1 N N N N N N -5.671  68.938 88.704 10.594  -0.546 -0.363 H36 SV9 111 
SV9 H37 H37 H 0 1 N N N N N N -7.603  70.692 90.268 9.278   0.872  -2.727 H37 SV9 112 
SV9 H38 H38 H 0 1 N N N N N N -6.992  73.025 89.543 9.928   3.558  -2.066 H38 SV9 113 
SV9 H39 H39 H 0 1 N N N N N N -3.627  72.273 87.739 10.196  2.495  1.578  H39 SV9 114 
SV9 H40 H40 H 0 1 N N N N N N -6.225  77.066 91.033 11.246  8.139  -1.494 H40 SV9 115 
SV9 H41 H41 H 0 1 N N N N N N -6.096  71.825 86.866 12.374  2.247  -0.750 H41 SV9 116 
SV9 H42 H42 H 0 1 N N N N N N -7.628  70.104 87.394 12.092  0.368  -2.132 H42 SV9 117 
SV9 H43 H43 H 0 1 N N N N N N -2.244  77.879 89.743 10.859  6.831  3.605  H43 SV9 118 
SV9 H44 H44 H 0 1 N N N N N N -1.521  76.415 89.731 11.138  8.395  3.058  H44 SV9 119 
SV9 H45 H45 H 0 1 N N N N N N -8.193  65.806 87.443 8.028   -3.445 -2.029 H45 SV9 120 
SV9 H46 H46 H 0 1 N N N N N N -7.089  73.917 86.969 13.293  3.044  -2.843 H46 SV9 121 
SV9 H47 H47 H 0 1 N N N N N N -9.445  70.532 88.778 12.257  1.666  -4.157 H47 SV9 122 
SV9 H48 H48 H 0 1 N N N N N N -8.713  61.662 85.791 -0.571  -5.203 -0.498 H48 SV9 123 
SV9 H49 H49 H 0 1 N N N N N N -5.231  61.303 88.431 0.574   -2.650 3.004  H49 SV9 124 
SV9 H50 H50 H 0 1 N N N N N N -9.258  63.005 88.513 1.971   -4.844 -0.622 H50 SV9 125 
SV9 H51 H51 H 0 1 N N N N N N -7.094  64.929 92.734 5.691   -1.584 2.802  H51 SV9 126 
# 
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 
SV9 C8  C7  SING N N 1   
SV9 O1  C9  DOUB N N 2   
SV9 C7  C6  DOUB Y N 3   
SV9 C7  C2  SING Y N 4   
SV9 C6  C5  SING Y N 5   
SV9 C9  C10 SING N N 6   
SV9 C9  N1  SING N N 7   
SV9 C10 C11 SING N N 8   
SV9 C1  C2  SING N N 9   
SV9 C2  C3  DOUB Y N 10  
SV9 C5  N1  SING N N 11  
SV9 C5  C4  DOUB Y N 12  
SV9 N1  C30 SING N N 13  
SV9 O3  C33 DOUB N N 14  
SV9 C11 C12 SING N N 15  
SV9 C3  C4  SING Y N 16  
SV9 C4  N4  SING N N 17  
SV9 C30 C33 SING N N 18  
SV9 C30 C31 DOUB N N 19  
SV9 C12 C13 DOUB Y N 20  
SV9 C12 C29 SING Y N 21  
SV9 C33 N3  SING N N 22  
SV9 C13 C14 SING Y N 23  
SV9 C29 C28 DOUB Y N 24  
SV9 N4  C31 SING N N 25  
SV9 N4  C34 SING N N 26  
SV9 C31 N2  SING N N 27  
SV9 C14 C15 DOUB Y N 28  
SV9 C28 C15 SING Y N 29  
SV9 N3  C32 SING N N 30  
SV9 C15 C16 SING N N 31  
SV9 O4  C35 SING N N 32  
SV9 C23 C22 DOUB Y N 33  
SV9 C23 C24 SING Y N 34  
SV9 C22 C21 SING Y N 35  
SV9 C34 C35 SING N N 36  
SV9 C27 C16 DOUB Y N 37  
SV9 C27 C20 SING Y N 38  
SV9 C24 C25 DOUB Y N 39  
SV9 N2  C32 SING N N 40  
SV9 C16 C17 SING Y N 41  
SV9 C32 O2  DOUB N N 42  
SV9 C21 C20 SING N N 43  
SV9 C21 C26 DOUB Y N 44  
SV9 C35 C36 SING N N 45  
SV9 C20 C19 DOUB Y N 46  
SV9 C25 C26 SING Y N 47  
SV9 C17 C18 DOUB Y N 48  
SV9 O15 C47 SING N N 49  
SV9 C36 O5  SING N N 50  
SV9 C36 C37 SING N N 51  
SV9 C19 C18 SING Y N 52  
SV9 C47 C48 SING N N 53  
SV9 C47 C41 SING N N 54  
SV9 O12 P2  DOUB N N 55  
SV9 O6  C37 SING N N 56  
SV9 C48 O16 SING N N 57  
SV9 C48 C40 SING N N 58  
SV9 C42 N6  DOUB Y N 59  
SV9 C42 N5  SING Y N 60  
SV9 O11 P2  SING N N 61  
SV9 N6  C43 SING Y N 62  
SV9 C37 C38 SING N N 63  
SV9 P2  O13 SING N N 64  
SV9 P2  O10 SING N N 65  
SV9 N5  C41 SING N N 66  
SV9 N5  C46 SING Y N 67  
SV9 C41 O14 SING N N 68  
SV9 C38 O7  SING N N 69  
SV9 C43 C46 DOUB Y N 70  
SV9 C43 C44 SING Y N 71  
SV9 O13 C39 SING N N 72  
SV9 N7  C44 SING N N 73  
SV9 C46 N9  SING Y N 74  
SV9 C40 O14 SING N N 75  
SV9 C40 C39 SING N N 76  
SV9 C44 N8  DOUB Y N 77  
SV9 O7  P1  SING N N 78  
SV9 O10 P1  SING N N 79  
SV9 N9  C45 DOUB Y N 80  
SV9 N8  C45 SING Y N 81  
SV9 P1  O9  DOUB N N 82  
SV9 P1  O8  SING N N 83  
SV9 C14 H1  SING N N 84  
SV9 C6  H2  SING N N 85  
SV9 C11 H3  SING N N 86  
SV9 C11 H4  SING N N 87  
SV9 C8  H5  SING N N 88  
SV9 C8  H6  SING N N 89  
SV9 C8  H7  SING N N 90  
SV9 C10 H8  SING N N 91  
SV9 C10 H9  SING N N 92  
SV9 C13 H10 SING N N 93  
SV9 N2  H11 SING N N 94  
SV9 C3  H12 SING N N 95  
SV9 N3  H13 SING N N 96  
SV9 C1  H14 SING N N 97  
SV9 C1  H15 SING N N 98  
SV9 C1  H16 SING N N 99  
SV9 C17 H17 SING N N 100 
SV9 C18 H18 SING N N 101 
SV9 C19 H19 SING N N 102 
SV9 C22 H20 SING N N 103 
SV9 C23 H21 SING N N 104 
SV9 C24 H22 SING N N 105 
SV9 C25 H23 SING N N 106 
SV9 C26 H24 SING N N 107 
SV9 C27 H25 SING N N 108 
SV9 C28 H26 SING N N 109 
SV9 C29 H27 SING N N 110 
SV9 C34 H28 SING N N 111 
SV9 C34 H29 SING N N 112 
SV9 C35 H30 SING N N 113 
SV9 C36 H31 SING N N 114 
SV9 C37 H32 SING N N 115 
SV9 C38 H33 SING N N 116 
SV9 C38 H34 SING N N 117 
SV9 C39 H35 SING N N 118 
SV9 C39 H36 SING N N 119 
SV9 C40 H37 SING N N 120 
SV9 C41 H38 SING N N 121 
SV9 C42 H39 SING N N 122 
SV9 C45 H40 SING N N 123 
SV9 C47 H41 SING N N 124 
SV9 C48 H42 SING N N 125 
SV9 N7  H43 SING N N 126 
SV9 N7  H44 SING N N 127 
SV9 O11 H45 SING N N 128 
SV9 O15 H46 SING N N 129 
SV9 O16 H47 SING N N 130 
SV9 O4  H48 SING N N 131 
SV9 O5  H49 SING N N 132 
SV9 O6  H50 SING N N 133 
SV9 O8  H51 SING N N 134 
# 
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 
SV9 InChI            InChI                1.06  "InChI=1S/C48H51N9O16P2/c1-25-17-32-33(18-26(25)2)57(37(60)16-13-27-11-14-29(15-12-27)31-10-6-9-30(19-31)28-7-4-3-5-8-28)39-45(53-48(65)54-46(39)64)55(32)20-34(58)40(61)35(59)21-70-74(66,67)73-75(68,69)71-22-36-41(62)42(63)47(72-36)56-24-52-38-43(49)50-23-51-44(38)56/h3-12,14-15,17-19,23-24,34-36,40-42,47,58-59,61-63H,13,16,20-22H2,1-2H3,(H,66,67)(H,68,69)(H2,49,50,51)(H2,53,54,64,65)/t34-,35+,36+,40-,41+,42+,47+/m0/s1" 
SV9 InChIKey         InChI                1.06  HCIJKGPDCNLZBW-KDSHSZFRSA-N                                                                                                                                                                                                                                                                                                                                                                                                             
SV9 SMILES_CANONICAL CACTVS               3.385 "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccc(cc7)c8cccc(c8)c9ccccc9)c2cc1C)C(=O)NC(=O)N6"                                                                                                                                                                                                                                                              
SV9 SMILES           CACTVS               3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccc(cc7)c8cccc(c8)c9ccccc9)c2cc1C)C(=O)NC(=O)N6"                                                                                                                                                                                                                                                                      
SV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)c8cccc(c8)c9ccccc9"                                                                                                                                                                                                                                                                
SV9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)c8cccc(c8)c9ccccc9"                                                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           SV9 
_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~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[3-[4-(3-phenylphenyl)phenyl]propanoyl]-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] 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 
SV9 "Create component" 2022-12-19 PDBE 
SV9 "Modify formula"   2023-05-15 PDBE 
SV9 "Initial release"  2024-06-05 RCSB 
# 
