data_LHQ
#

_chem_comp.id                                   LHQ
_chem_comp.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-(2,5-dihydrooxepin-7-yl)ethanethioate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H44 N7 O18 P3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-19
_chem_comp.pdbx_modified_date                   2019-12-06
_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                       903.682
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LHQ
_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       6SLA
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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.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
LHQ  C1   C4   C  0  1  Y  N  N   0.341  14.419  89.733    7.431   5.027   0.136  C1   LHQ    1  
LHQ  C2   C5   C  0  1  Y  N  N   0.945  14.121  88.560    7.291   5.739   1.339  C2   LHQ    2  
LHQ  C3   C6   C  0  1  Y  N  N   1.425  12.878  88.326    7.314   7.143   1.285  C3   LHQ    3  
LHQ  C4   C2   C  0  1  Y  N  N   0.709  12.216  90.466    7.595   7.016  -1.003  C4   LHQ    4  
LHQ  C5   C8   C  0  1  Y  N  N   0.326  16.197  88.522    7.205   3.628   1.826  C5   LHQ    5  
LHQ  N1   N1   N  0  1  Y  N  N   1.328  11.921  89.243    7.466   7.729   0.101  N1   LHQ    6  
LHQ  N2   N3   N  0  1  Y  N  N   0.208  13.486  90.693    7.579   5.700  -1.000  N2   LHQ    7  
LHQ  C6   CCB  C  0  1  N  N  N   4.203   4.164  83.583  -14.672   4.100  -0.596  C6   LHQ    8  
LHQ  C7   CCC  C  0  1  N  N  N   4.634   2.970  84.159  -15.239   5.155   0.296  C7   LHQ    9  
LHQ  C8   CCD  C  0  1  N  N  N   5.782   2.628  84.868  -15.246   4.711   1.738  C8   LHQ   10  
LHQ  C9   CCF  C  0  1  N  N  N   6.852   3.430  85.199  -15.946   3.671   2.067  C9   LHQ   11  
LHQ  C10  CCE  C  0  1  N  N  N   6.955   4.766  84.856  -16.689   2.848   1.060  C10  LHQ   12  
LHQ  O1   OAV  O  0  1  N  N  N   5.940   5.711  84.011  -15.772   2.157   0.225  O1   LHQ   13  
LHQ  C11  CCA  C  0  1  N  N  N   4.780   5.427  83.485  -14.961   2.846  -0.594  C11  LHQ   14  
LHQ  C12  CBZ  C  0  1  N  N  N   3.997   6.373  82.783  -14.278   2.027  -1.659  C12  LHQ   15  
LHQ  C13  CBY  C  0  1  N  N  N   4.274   7.910  82.586  -13.028   1.406  -1.090  C13  LHQ   16  
LHQ  O2   OAU  O  0  1  N  N  N   3.421   8.563  81.985  -12.722   1.608   0.066  O2   LHQ   17  
LHQ  S1   SAA  S  0  1  N  N  N   5.876   8.709  83.127  -12.040   0.415  -2.077  S1   LHQ   18  
LHQ  C14  CBX  C  0  1  N  N  N   5.472  10.506  83.209  -10.745  -0.020  -0.889  C14  LHQ   19  
LHQ  C15  CBW  C  0  1  N  N  N   4.506  10.782  84.372   -9.717  -0.929  -1.565  C15  LHQ   20  
LHQ  N3   NBC  N  0  1  N  N  N   3.947  12.125  84.295   -8.670  -1.281  -0.603  N3   LHQ   21  
LHQ  C16  CBV  C  0  1  N  N  N   4.614  13.242  84.655   -7.651  -2.079  -0.979  C16  LHQ   22  
LHQ  O3   OAT  O  0  1  N  N  N   5.787  13.258  85.054   -7.601  -2.506  -2.113  O3   LHQ   23  
LHQ  C17  CBU  C  0  1  N  N  N   3.768  14.527  84.490   -6.573  -2.442   0.010  C17  LHQ   24  
LHQ  C18  CBT  C  0  1  N  N  N   3.622  15.350  85.797   -5.545  -3.351  -0.666  C18  LHQ   25  
LHQ  N4   NBB  N  0  1  N  N  N   4.420  16.532  85.501   -4.497  -3.703   0.296  N4   LHQ   26  
LHQ  C19  CBS  C  0  1  N  N  N   4.114  17.840  85.387   -3.478  -4.502  -0.080  C19  LHQ   27  
LHQ  O4   OAS  O  0  1  N  N  N   4.983  18.613  85.016   -3.477  -5.003  -1.184  O4   LHQ   28  
LHQ  C20  CBM  C  0  1  N  N  R   2.752  18.463  85.833   -2.342  -4.770   0.872  C20  LHQ   29  
LHQ  O5   OAO  O  0  1  N  N  N   2.109  17.801  86.941   -2.693  -4.307   2.177  O5   LHQ   30  
LHQ  C21  CBL  C  0  1  N  N  N   1.780  18.754  84.652   -1.089  -4.036   0.391  C21  LHQ   31  
LHQ  C22  CBP  C  0  1  N  N  N   1.170  17.491  84.024   -0.626  -4.634  -0.939  C22  LHQ   32  
LHQ  C23  CBQ  C  0  1  N  N  N   2.507  19.548  83.535   -1.410  -2.552   0.198  C23  LHQ   33  
LHQ  C24  CBN  C  0  1  N  N  N   0.640  19.568  85.236    0.022  -4.186   1.432  C24  LHQ   34  
LHQ  O6   OAM  O  0  1  N  N  N   1.128  20.909  85.414    1.192  -3.500   0.982  O6   LHQ   35  
LHQ  P1   PAD  P  0  1  N  N  N   0.371  22.030  86.308    2.559  -3.449   1.831  P1   LHQ   36  
LHQ  O7   OAQ  O  0  1  N  N  N  -0.883  22.423  85.584    2.997  -4.827   2.145  O7   LHQ   37  
LHQ  O8   OAR  O  0  1  N  N  N   1.416  23.032  86.689    2.311  -2.640   3.201  O8   LHQ   38  
LHQ  O9   OAK  O  0  1  N  N  N  -0.171  21.256  87.653    3.699  -2.707   0.969  O9   LHQ   39  
LHQ  P2   PAC  P  0  1  N  N  N   0.789  20.958  88.916    5.308  -2.681   1.030  P2   LHQ   40  
LHQ  O10  OAN  O  0  1  N  N  N   2.090  20.376  88.433    5.747  -2.639   2.442  O10  LHQ   41  
LHQ  O11  OAP  O  0  1  N  N  N   0.808  22.171  89.773    5.893  -4.004   0.324  O11  LHQ   42  
LHQ  O12  O5*  O  0  1  N  N  N  -0.079  19.816  89.728    5.852  -1.376   0.260  O12  LHQ   43  
LHQ  C25  C5*  C  0  1  N  N  N  -1.507  19.791  90.019    7.234  -1.012   0.226  C25  LHQ   44  
LHQ  C26  C4*  C  0  1  N  N  R  -1.846  18.611  91.013    7.403   0.273  -0.586  C26  LHQ   45  
LHQ  O13  O4*  O  0  1  N  N  N  -1.986  17.216  90.513    6.838   1.396   0.125  O13  LHQ   46  
LHQ  C27  C3*  C  0  1  N  N  S  -0.736  18.458  92.085    8.901   0.618  -0.742  C27  LHQ   47  
LHQ  O14  O3*  O  0  1  N  N  N  -1.312  17.853  93.281    9.386   0.180  -2.013  O14  LHQ   48  
LHQ  P3   PAB  P  0  1  N  N  N  -1.515  18.602  94.694   10.583  -0.885  -2.175  P3   LHQ   49  
LHQ  O15  OAJ  O  0  1  N  N  N  -0.277  18.257  95.434   10.777  -1.242  -3.733  O15  LHQ   50  
LHQ  O16  OAL  O  0  1  N  N  N  -2.751  17.909  95.098   11.946  -0.252  -1.596  O16  LHQ   51  
LHQ  O17  OAI  O  0  1  N  N  N  -1.662  20.046  94.368   10.253  -2.116  -1.424  O17  LHQ   52  
LHQ  C28  C2*  C  0  1  N  N  R   0.238  17.503  91.389    8.943   2.159  -0.648  C28  LHQ   53  
LHQ  O18  O2*  O  0  1  N  N  N   1.238  16.941  92.282    9.456   2.721  -1.858  O18  LHQ   54  
LHQ  C29  C1*  C  0  1  N  N  R  -0.744  16.456  90.822    7.466   2.564  -0.447  C29  LHQ   55  
LHQ  N5   N9   N  0  1  Y  N  N  -0.051  15.700  89.700    7.369   3.698   0.474  N5   LHQ   56  
LHQ  N6   N7   N  0  1  Y  N  N   0.929  15.240  87.825    7.158   4.826   2.331  N6   LHQ   57  
LHQ  N7   N6   N  0  1  N  N  N   2.015  12.626  87.165    7.180   7.899   2.437  N7   LHQ   58  
LHQ  H1   H1   H  0  1  N  N  N   0.624  11.455  91.228    7.717   7.532  -1.943  H1   LHQ   59  
LHQ  H2   H2   H  0  1  N  N  N   0.167  17.212  88.189    7.121   2.713   2.393  H2   LHQ   60  
LHQ  H3   H3   H  0  1  N  N  N   3.229   4.096  83.122  -13.943   4.425  -1.324  H3   LHQ   61  
LHQ  H4   H4   H  0  1  N  N  N   3.819   2.712  84.851  -14.639   6.060   0.204  H4   LHQ   62  
LHQ  H5   H5   H  0  1  N  N  N   4.635   2.265  83.315  -16.261   5.372  -0.015  H5   LHQ   63  
LHQ  H6   H6   H  0  1  N  N  N   5.841   1.602  85.201  -14.679   5.251   2.483  H6   LHQ   64  
LHQ  H7   H7   H  0  1  N  N  N   7.661   2.988  85.762  -15.994   3.386   3.108  H7   LHQ   65  
LHQ  H8   H8   H  0  1  N  N  N   7.903   4.828  84.301  -17.321   2.127   1.578  H8   LHQ   66  
LHQ  H9   H9   H  0  1  N  N  N   7.061   5.283  85.821  -17.311   3.501   0.448  H9   LHQ   67  
LHQ  H10  H10  H  0  1  N  N  N   3.009   6.328  83.265  -14.951   1.242  -2.001  H10  LHQ   68  
LHQ  H11  H11  H  0  1  N  N  N   3.925   5.971  81.762  -14.014   2.671  -2.498  H11  LHQ   69  
LHQ  H12  H12  H  0  1  N  N  N   6.398  11.080  83.362  -10.253   0.888  -0.539  H12  LHQ   70  
LHQ  H13  H13  H  0  1  N  N  N   5.001  10.816  82.264  -11.190  -0.542  -0.042  H13  LHQ   71  
LHQ  H14  H14  H  0  1  N  N  N   3.685  10.051  84.336  -10.209  -1.836  -1.915  H14  LHQ   72  
LHQ  H15  H15  H  0  1  N  N  N   5.051  10.675  85.322   -9.272  -0.407  -2.412  H15  LHQ   73  
LHQ  H16  H16  H  0  1  N  N  N   3.012  12.226  83.955   -8.709  -0.940   0.304  H16  LHQ   74  
LHQ  H17  H17  H  0  1  N  N  N   4.247  15.163  83.731   -6.081  -1.534   0.361  H17  LHQ   75  
LHQ  H18  H18  H  0  1  N  N  N   2.763  14.240  84.147   -7.018  -2.964   0.858  H18  LHQ   76  
LHQ  H19  H19  H  0  1  N  N  N   2.571  15.614  85.988   -6.037  -4.258  -1.016  H19  LHQ   77  
LHQ  H20  H20  H  0  1  N  N  N   4.025  14.802  86.662   -5.100  -2.829  -1.513  H20  LHQ   78  
LHQ  H21  H21  H  0  1  N  N  N   5.389  16.334  85.353   -4.537  -3.362   1.203  H21  LHQ   79  
LHQ  H22  H22  H  0  1  N  N  N   3.024  19.460  86.209   -2.143  -5.842   0.908  H22  LHQ   80  
LHQ  H23  H23  H  0  1  N  N  N   1.958  18.427  87.640   -2.884  -3.360   2.221  H23  LHQ   81  
LHQ  H24  H24  H  0  1  N  N  N   0.648  16.911  84.799   -0.472  -5.707  -0.821  H24  LHQ   82  
LHQ  H25  H25  H  0  1  N  N  N   0.455  17.780  83.239   -1.385  -4.458  -1.701  H25  LHQ   83  
LHQ  H26  H26  H  0  1  N  N  N   1.970  16.878  83.583    0.309  -4.164  -1.243  H26  LHQ   84  
LHQ  H27  H27  H  0  1  N  N  N   2.953  20.458  83.962   -0.517  -2.029  -0.145  H27  LHQ   85  
LHQ  H28  H28  H  0  1  N  N  N   3.299  18.923  83.097   -2.201  -2.445  -0.543  H28  LHQ   86  
LHQ  H29  H29  H  0  1  N  N  N   1.785  19.825  82.753   -1.740  -2.126   1.146  H29  LHQ   87  
LHQ  H30  H30  H  0  1  N  N  N  -0.217  19.566  84.546   -0.307  -3.760   2.379  H30  LHQ   88  
LHQ  H31  H31  H  0  1  N  N  N   0.332  19.146  86.204    0.251  -5.243   1.569  H31  LHQ   89  
LHQ  H32  H32  H  0  1  N  N  N   1.146  23.897  86.403    2.022  -1.726   3.071  H32  LHQ   90  
LHQ  H33  H33  H  0  1  N  N  N   1.707  22.444  89.917    5.645  -4.097  -0.606  H33  LHQ   91  
LHQ  H34  H34  H  0  1  N  N  N  -1.800  20.747  90.478    7.591  -0.849   1.243  H34  LHQ   92  
LHQ  H35  H35  H  0  1  N  N  N  -2.065  19.647  89.082    7.810  -1.813  -0.237  H35  LHQ   93  
LHQ  H36  H36  H  0  1  N  N  N  -2.775  18.884  91.536    6.935   0.167  -1.565  H36  LHQ   94  
LHQ  H37  H37  H  0  1  N  N  N  -0.259  19.426  92.296    9.482   0.168   0.063  H37  LHQ   95  
LHQ  H38  H38  H  0  1  N  N  N   0.234  19.044  95.582   11.483  -1.879  -3.905  H38  LHQ   96  
LHQ  H39  H39  H  0  1  N  N  N  -3.477  18.522  95.085   12.224   0.560  -2.043  H39  LHQ   97  
LHQ  H40  H40  H  0  1  N  N  N   0.725  18.028  90.554    9.547   2.474   0.203  H40  LHQ   98  
LHQ  H41  H41  H  0  1  N  N  N   1.808  17.633  92.595    9.504   3.686  -1.855  H41  LHQ   99  
LHQ  H42  H42  H  0  1  N  N  N  -0.968  15.739  91.626    7.007   2.811  -1.405  H42  LHQ  100  
LHQ  H43  H43  H  0  1  N  N  N   2.326  11.676  87.148    7.069   7.460   3.294  H43  LHQ  101  
LHQ  H44  H44  H  0  1  N  N  N   1.364  12.777  86.421    7.197   8.867   2.386  H44  LHQ  102  
#   #
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
LHQ  O2   C13  DOUB  N  N    1  
LHQ  C13  C12  SING  N  N    2  
LHQ  C13  S1   SING  N  N    3  
LHQ  C12  C11  SING  N  N    4  
LHQ  S1   C14  SING  N  N    5  
LHQ  C14  C15  SING  N  N    6  
LHQ  C11  C6   DOUB  N  N    7  
LHQ  C11  O1   SING  N  N    8  
LHQ  C23  C21  SING  N  N    9  
LHQ  C6   C7   SING  N  N   10  
LHQ  O1   C10  SING  N  N   11  
LHQ  C22  C21  SING  N  N   12  
LHQ  C7   C8   SING  N  N   13  
LHQ  N3   C15  SING  N  N   14  
LHQ  N3   C16  SING  N  N   15  
LHQ  C17  C16  SING  N  N   16  
LHQ  C17  C18  SING  N  N   17  
LHQ  C21  C24  SING  N  N   18  
LHQ  C21  C20  SING  N  N   19  
LHQ  C16  O3   DOUB  N  N   20  
LHQ  C10  C9   SING  N  N   21  
LHQ  C8   C9   DOUB  N  N   22  
LHQ  O4   C19  DOUB  N  N   23  
LHQ  C24  O6   SING  N  N   24  
LHQ  C19  N4   SING  N  N   25  
LHQ  C19  C20  SING  N  N   26  
LHQ  O6   P1   SING  N  N   27  
LHQ  N4   C18  SING  N  N   28  
LHQ  O7   P1   DOUB  N  N   29  
LHQ  C20  O5   SING  N  N   30  
LHQ  P1   O8   SING  N  N   31  
LHQ  P1   O9   SING  N  N   32  
LHQ  N7   C3   SING  N  N   33  
LHQ  O9   P2   SING  N  N   34  
LHQ  N6   C5   DOUB  Y  N   35  
LHQ  N6   C2   SING  Y  N   36  
LHQ  C3   C2   DOUB  Y  N   37  
LHQ  C3   N1   SING  Y  N   38  
LHQ  O10  P2   DOUB  N  N   39  
LHQ  C5   N5   SING  Y  N   40  
LHQ  C2   C1   SING  Y  N   41  
LHQ  P2   O12  SING  N  N   42  
LHQ  P2   O11  SING  N  N   43  
LHQ  N1   C4   DOUB  Y  N   44  
LHQ  N5   C1   SING  Y  N   45  
LHQ  N5   C29  SING  N  N   46  
LHQ  O12  C25  SING  N  N   47  
LHQ  C1   N2   DOUB  Y  N   48  
LHQ  C25  C26  SING  N  N   49  
LHQ  C4   N2   SING  Y  N   50  
LHQ  O13  C29  SING  N  N   51  
LHQ  O13  C26  SING  N  N   52  
LHQ  C29  C28  SING  N  N   53  
LHQ  C26  C27  SING  N  N   54  
LHQ  C28  C27  SING  N  N   55  
LHQ  C28  O18  SING  N  N   56  
LHQ  C27  O14  SING  N  N   57  
LHQ  O14  P3   SING  N  N   58  
LHQ  O17  P3   DOUB  N  N   59  
LHQ  P3   O16  SING  N  N   60  
LHQ  P3   O15  SING  N  N   61  
LHQ  C4   H1   SING  N  N   62  
LHQ  C5   H2   SING  N  N   63  
LHQ  C6   H3   SING  N  N   64  
LHQ  C7   H4   SING  N  N   65  
LHQ  C7   H5   SING  N  N   66  
LHQ  C8   H6   SING  N  N   67  
LHQ  C9   H7   SING  N  N   68  
LHQ  C10  H8   SING  N  N   69  
LHQ  C10  H9   SING  N  N   70  
LHQ  C12  H10  SING  N  N   71  
LHQ  C12  H11  SING  N  N   72  
LHQ  C14  H12  SING  N  N   73  
LHQ  C14  H13  SING  N  N   74  
LHQ  C15  H14  SING  N  N   75  
LHQ  C15  H15  SING  N  N   76  
LHQ  N3   H16  SING  N  N   77  
LHQ  C17  H17  SING  N  N   78  
LHQ  C17  H18  SING  N  N   79  
LHQ  C18  H19  SING  N  N   80  
LHQ  C18  H20  SING  N  N   81  
LHQ  N4   H21  SING  N  N   82  
LHQ  C20  H22  SING  N  N   83  
LHQ  O5   H23  SING  N  N   84  
LHQ  C22  H24  SING  N  N   85  
LHQ  C22  H25  SING  N  N   86  
LHQ  C22  H26  SING  N  N   87  
LHQ  C23  H27  SING  N  N   88  
LHQ  C23  H28  SING  N  N   89  
LHQ  C23  H29  SING  N  N   90  
LHQ  C24  H30  SING  N  N   91  
LHQ  C24  H31  SING  N  N   92  
LHQ  O8   H32  SING  N  N   93  
LHQ  O11  H33  SING  N  N   94  
LHQ  C25  H34  SING  N  N   95  
LHQ  C25  H35  SING  N  N   96  
LHQ  C26  H36  SING  N  N   97  
LHQ  C27  H37  SING  N  N   98  
LHQ  O15  H38  SING  N  N   99  
LHQ  O16  H39  SING  N  N  100  
LHQ  C28  H40  SING  N  N  101  
LHQ  O18  H41  SING  N  N  102  
LHQ  C29  H42  SING  N  N  103  
LHQ  N7   H43  SING  N  N  104  
LHQ  N7   H44  SING  N  N  105  
#   #
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
LHQ  InChI             InChI                 1.03   "InChI=1S/C29H44N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3,5-6,15-16,18,22-24,28,39-40H,4,7-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1"  
LHQ  InChIKey          InChI                 1.03   GQJGZLQATBGDEV-CECATXLMSA-N  
LHQ  SMILES_CANONICAL  CACTVS                3.385  "CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC4=CCC=CCO4"  
LHQ  SMILES            CACTVS                3.385  "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC4=CCC=CCO4"  
LHQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CCC=CCO4)O"  
LHQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC4=CCC=CCO4)O"  
#
_pdbx_chem_comp_identifier.comp_id          LHQ
_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-(2,5-dihydrooxepin-7-yl)ethanethioate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LHQ  "Create component"  2019-08-19  EBI   
LHQ  "Initial release"   2019-12-11  RCSB  
##
