data_DR7
#

_chem_comp.id                                   DR7
_chem_comp.name                                 
;(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5,
6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C38 H52 N6 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;ATAZANAVIR; METHYL
[(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATET
RADEC-1-YL]CARBAMATE
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-09-26
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       704.855
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DR7
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2AQU
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
DR7  CAA   CAA   C  0  1  N  N  N  -45.021  66.855  34.746    9.925   2.517   1.190  CAA   DR7    1  
DR7  OBI   OBI   O  0  1  N  N  N  -43.867  66.752  33.976    8.933   1.838   0.376  OBI   DR7    2  
DR7  CBK   CBK   C  0  1  N  N  N  -43.183  67.950  33.647    7.624   1.975   0.656  CBK   DR7    3  
DR7  OAI   OAI   O  0  1  N  N  N  -43.632  68.974  34.037    7.272   2.667   1.591  OAI   DR7    4  
DR7  N     N     N  0  1  N  N  N  -41.890  67.796  32.873    6.703   1.345  -0.100  N     DR7    5  
DR7  CA    CA    C  0  1  N  N  S  -41.439  69.178  32.803    5.278   1.495   0.205  CA    DR7    6  
DR7  CB    CB    C  0  1  N  N  N  -40.119  69.316  33.419    4.744   2.763  -0.462  CB    DR7    7  
DR7  CAE   CAE   C  0  1  N  N  N  -39.307  68.022  33.507    4.840   2.619  -1.982  CAE   DR7    8  
DR7  CG2   CG2   C  0  1  N  N  N  -40.489  69.799  34.742    3.282   2.974  -0.061  CG2   DR7    9  
DR7  CG1   CG1   C  0  1  N  N  N  -39.271  70.406  32.827    5.575   3.966  -0.011  CG1   DR7   10  
DR7  C     C     C  0  1  N  N  N  -41.063  68.926  31.166    4.524   0.298  -0.315  C     DR7   11  
DR7  O     O     O  0  1  N  N  N  -40.298  68.122  30.804    4.968  -0.340  -1.247  O     DR7   12  
DR7  NBG   NBG   N  0  1  N  N  N  -41.760  69.693  30.381    3.358  -0.064   0.255  NBG   DR7   13  
DR7  CBT   CBT   C  0  1  N  N  S  -41.792  69.764  28.937    2.688  -1.297  -0.167  CBT   DR7   14  
DR7  CBA   CBA   C  0  1  N  N  N  -43.111  69.181  28.578    3.266  -2.482   0.609  CBA   DR7   15  
DR7  CBO   CBO   C  0  1  Y  N  N  -43.434  67.842  29.175    4.715  -2.668   0.237  CBO   DR7   16  
DR7  CAT   CAT   C  0  1  Y  N  N  -42.921  66.662  28.708    5.701  -2.016   0.953  CAT   DR7   17  
DR7  CAP   CAP   C  0  1  Y  N  N  -43.247  65.462  29.321    7.030  -2.186   0.611  CAP   DR7   18  
DR7  CAN   CAN   C  0  1  Y  N  N  -44.105  65.432  30.430    7.372  -3.009  -0.446  CAN   DR7   19  
DR7  CAQ   CAQ   C  0  1  Y  N  N  -44.622  66.599  30.897    6.385  -3.662  -1.161  CAQ   DR7   20  
DR7  CAU   CAU   C  0  1  Y  N  N  -44.282  67.796  30.276    5.057  -3.495  -0.816  CAU   DR7   21  
DR7  CBS   CBS   C  0  1  N  N  S  -41.709  71.131  28.313    1.189  -1.185   0.116  CBS   DR7   22  
DR7  OAM   OAM   O  0  1  N  N  N  -42.519  72.082  28.892    0.981  -0.985   1.516  OAM   DR7   23  
DR7  CBC   CBC   C  0  1  N  N  N  -40.534  71.914  28.497    0.611   0.000  -0.660  CBC   DR7   24  
DR7  NBW   NBW   N  0  1  N  N  N  -39.369  71.451  27.798   -0.855  -0.096  -0.680  NBW   DR7   25  
DR7  NBH   NBH   N  0  1  N  N  N  -39.326  70.970  26.469   -1.168  -1.154  -1.485  NBH   DR7   26  
DR7  CBN   CBN   C  0  1  N  N  N  -39.142  69.893  25.768   -2.307  -1.845  -1.278  CBN   DR7   27  
DR7  OAL   OAL   O  0  1  N  N  N  -38.926  68.823  26.145   -2.635  -2.720  -2.052  OAL   DR7   28  
DR7  CBV   CBV   C  0  1  N  N  S  -39.196  70.262  24.301   -3.173  -1.531  -0.086  CBV   DR7   29  
DR7  CBY   CBY   C  0  1  N  N  N  -40.006  69.346  23.368   -2.630  -2.259   1.145  CBY   DR7   30  
DR7  CAH   CAH   C  0  1  N  N  N  -40.178  70.015  22.030   -1.277  -1.661   1.537  CAH   DR7   31  
DR7  CAF   CAF   C  0  1  N  N  N  -41.384  69.114  23.901   -3.613  -2.101   2.307  CAF   DR7   32  
DR7  CAG   CAG   C  0  1  N  N  N  -39.307  68.032  23.191   -2.456  -3.745   0.823  CAG   DR7   33  
DR7  NBF   NBF   N  0  1  N  N  N  -37.829  70.470  23.811   -4.545  -1.971  -0.348  NBF   DR7   34  
DR7  CBL   CBL   C  0  1  N  N  N  -37.350  71.499  23.178   -5.575  -1.386   0.293  CBL   DR7   35  
DR7  OAJ   OAJ   O  0  1  N  N  N  -37.947  72.459  22.880   -5.366  -0.492   1.089  OAJ   DR7   36  
DR7  OBJ   OBJ   O  0  1  N  N  N  -35.976  71.421  22.817   -6.836  -1.791   0.052  OBJ   DR7   37  
DR7  CAB   CAB   C  0  1  N  N  N  -35.347  72.567  22.319   -7.947  -1.160   0.743  CAB   DR7   38  
DR7  CBB   CBB   C  0  1  N  N  N  -38.091  71.697  28.468   -1.348   1.110  -1.358  CBB   DR7   39  
DR7  CBP   CBP   C  0  1  Y  N  N  -36.861  71.448  27.642   -2.798   1.326  -1.008  CBP   DR7   40  
DR7  CAW   CAW   C  0  1  Y  N  N  -36.250  72.382  26.799   -3.135   2.106   0.083  CAW   DR7   41  
DR7  CAY   CAY   C  0  1  Y  N  N  -35.087  72.046  26.090   -4.461   2.307   0.408  CAY   DR7   42  
DR7  CAX   CAX   C  0  1  Y  N  N  -36.323  70.199  27.760   -3.787   0.748  -1.784  CAX   DR7   43  
DR7  CAZ   CAZ   C  0  1  Y  N  N  -35.201  69.882  27.065   -5.116   0.938  -1.465  CAZ   DR7   44  
DR7  CBQ   CBQ   C  0  1  Y  N  N  -34.566  70.780  26.233   -5.462   1.722  -0.366  CBQ   DR7   45  
DR7  CBR   CBR   C  0  1  Y  N  N  -33.438  70.288  25.604   -6.889   1.934  -0.022  CBR   DR7   46  
DR7  CAV   CAV   C  0  1  Y  N  N  -33.037  68.928  25.839   -7.823   2.132  -1.037  CAV   DR7   47  
DR7  CAR   CAR   C  0  1  Y  N  N  -31.923  68.340  25.254   -9.151   2.328  -0.700  CAR   DR7   48  
DR7  CAO   CAO   C  0  1  Y  N  N  -31.185  69.098  24.414   -9.502   2.321   0.642  CAO   DR7   49  
DR7  CAS   CAS   C  0  1  Y  N  N  -31.572  70.411  24.177   -8.523   2.119   1.598  CAS   DR7   50  
DR7  NBD   NBD   N  0  1  Y  N  N  -32.659  70.993  24.743   -7.267   1.929   1.250  NBD   DR7   51  
DR7  HAA1  1HAA  H  0  0  N  N  N  -45.668  65.986  34.554    9.758   3.593   1.145  HAA1  DR7   52  
DR7  HAA2  2HAA  H  0  0  N  N  N  -45.558  67.778  34.481    9.840   2.179   2.223  HAA2  DR7   53  
DR7  HAA3  3HAA  H  0  0  N  N  N  -44.750  66.882  35.812   10.922   2.288   0.814  HAA3  DR7   54  
DR7  HN    HN    H  0  1  N  N  N  -41.462  66.969  32.509    6.984   0.792  -0.846  HN    DR7   55  
DR7  HA    HA    H  0  1  N  N  N  -42.086  69.976  33.196    5.143   1.568   1.285  HA    DR7   56  
DR7  HAE1  1HAE  H  0  0  N  N  N  -39.874  67.272  34.078    4.248   1.762  -2.304  HAE1  DR7   57  
DR7  HAE2  2HAE  H  0  0  N  N  N  -38.351  68.223  34.013    4.459   3.523  -2.458  HAE2  DR7   58  
DR7  HAE3  3HAE  H  0  0  N  N  N  -39.112  67.641  32.494    5.881   2.469  -2.268  HAE3  DR7   59  
DR7  HG21  1HG2  H  0  0  N  N  N  -41.451  70.329  34.683    3.201   2.983   1.026  HG21  DR7   60  
DR7  HG22  2HG2  H  0  0  N  N  N  -39.713  70.486  35.112    2.930   3.925  -0.460  HG22  DR7   61  
DR7  HG23  3HG2  H  0  0  N  N  N  -40.582  68.947  35.431    2.675   2.164  -0.464  HG23  DR7   62  
DR7  HG11  1HG1  H  0  0  N  N  N  -39.806  70.870  31.985    6.616   3.816  -0.296  HG11  DR7   63  
DR7  HG12  2HG1  H  0  0  N  N  N  -38.323  69.979  32.469    5.194   4.870  -0.486  HG12  DR7   64  
DR7  HG13  3HG1  H  0  0  N  N  N  -39.064  71.167  33.594    5.506   4.069   1.072  HG13  DR7   65  
DR7  HBG   HBG   H  0  1  N  N  N  -42.369  70.334  30.849    2.962   0.492   0.944  HBG   DR7   66  
DR7  HBT   HBT   H  0  1  N  N  N  -40.897  69.248  28.559    2.846  -1.450  -1.234  HBT   DR7   67  
DR7  HBA1  1HBA  H  0  0  N  N  N  -43.078  69.020  27.490    3.188  -2.289   1.679  HBA1  DR7   68  
DR7  HBA2  2HBA  H  0  0  N  N  N  -43.883  69.885  28.922    2.709  -3.386   0.362  HBA2  DR7   69  
DR7  HAT   HAT   H  0  1  N  N  N  -42.257  66.666  27.856    5.434  -1.373   1.778  HAT   DR7   70  
DR7  HAP   HAP   H  0  1  N  N  N  -42.835  64.539  28.940    7.801  -1.676   1.170  HAP   DR7   71  
DR7  HAN   HAN   H  0  1  N  N  N  -44.351  64.495  30.906    8.410  -3.142  -0.713  HAN   DR7   72  
DR7  HAQ   HAQ   H  0  1  N  N  N  -45.292  66.597  31.744    6.653  -4.305  -1.986  HAQ   DR7   73  
DR7  HAU   HAU   H  0  1  N  N  N  -44.690  68.719  30.661    4.286  -4.005  -1.375  HAU   DR7   74  
DR7  HBS   HBS   H  0  1  N  N  N  -41.902  70.778  27.289    0.690  -2.103  -0.198  HBS   DR7   75  
DR7  HAM   HAM   H  0  1  N  N  N  -42.706  71.835  29.790    1.437  -0.166   1.751  HAM   DR7   76  
DR7  HBC1  1HBC  H  0  0  N  N  N  -40.292  71.855  29.568    0.907   0.930  -0.176  HBC1  DR7   77  
DR7  HBC2  2HBC  H  0  0  N  N  N  -40.754  72.930  28.138    0.990  -0.015  -1.682  HBC2  DR7   78  
DR7  HBH   HBH   H  0  1  N  N  N  -39.499  71.733  25.846   -0.571  -1.409  -2.206  HBH   DR7   79  
DR7  HBV   HBV   H  0  1  N  N  N  -39.783  71.191  24.263   -3.165  -0.456   0.096  HBV   DR7   80  
DR7  HAH1  1HAH  H  0  0  N  N  N  -41.112  69.668  21.564   -1.387  -0.589   1.700  HAH1  DR7   81  
DR7  HAH2  2HAH  H  0  0  N  N  N  -39.328  69.760  21.381   -0.922  -2.134   2.453  HAH2  DR7   82  
DR7  HAH3  3HAH  H  0  0  N  N  N  -40.220  71.106  22.167   -0.558  -1.834   0.736  HAH3  DR7   83  
DR7  HAF1  1HAF  H  0  0  N  N  N  -41.779  68.170  23.498   -4.576  -2.527   2.028  HAF1  DR7   84  
DR7  HAF2  2HAF  H  0  0  N  N  N  -42.039  69.944  23.598   -3.226  -2.620   3.184  HAF2  DR7   85  
DR7  HAF3  3HAF  H  0  0  N  N  N  -41.348  69.057  24.999   -3.736  -1.043   2.536  HAF3  DR7   86  
DR7  HAG1  1HAG  H  0  0  N  N  N  -39.931  67.226  23.606   -1.690  -3.864   0.057  HAG1  DR7   87  
DR7  HAG2  2HAG  H  0  0  N  N  N  -38.342  68.057  23.718   -2.155  -4.279   1.724  HAG2  DR7   88  
DR7  HAG3  3HAG  H  0  0  N  N  N  -39.136  67.849  22.120   -3.400  -4.150   0.458  HAG3  DR7   89  
DR7  HBF   HBF   H  0  1  N  N  N  -37.184  69.726  23.986   -4.712  -2.685  -0.984  HBF   DR7   90  
DR7  HAB1  1HAB  H  0  0  N  N  N  -35.985  73.031  21.552   -7.828  -1.294   1.818  HAB1  DR7   91  
DR7  HAB2  2HAB  H  0  0  N  N  N  -34.380  72.290  21.874   -7.963  -0.096   0.509  HAB2  DR7   92  
DR7  HAB3  3HAB  H  0  0  N  N  N  -35.182  73.281  23.139   -8.882  -1.617   0.420  HAB3  DR7   93  
DR7  HBB1  1HBB  H  0  0  N  N  N  -38.045  70.982  29.303   -0.764   1.972  -1.035  HBB1  DR7   94  
DR7  HBB2  2HBB  H  0  0  N  N  N  -38.076  72.755  28.770   -1.249   0.987  -2.436  HBB2  DR7   95  
DR7  HAW   HAW   H  0  1  N  N  N  -36.676  73.369  26.693   -2.359   2.558   0.683  HAW   DR7   96  
DR7  HAY   HAY   H  0  1  N  N  N  -34.609  72.767  25.444   -4.723   2.915   1.261  HAY   DR7   97  
DR7  HAX   HAX   H  0  1  N  N  N  -36.788  69.467  28.403   -3.518   0.141  -2.635  HAX   DR7   98  
DR7  HAZ   HAZ   H  0  1  N  N  N  -34.790  68.889  27.167   -5.888   0.483  -2.069  HAZ   DR7   99  
DR7  HAV   HAV   H  0  1  N  N  N  -33.636  68.329  26.509   -7.514   2.132  -2.072  HAV   DR7  100  
DR7  HAR   HAR   H  0  1  N  N  N  -31.657  67.314  25.463   -9.897   2.484  -1.465  HAR   DR7  101  
DR7  HAO   HAO   H  0  1  N  N  N  -30.308  68.690  23.934  -10.529   2.471   0.938  HAO   DR7  102  
DR7  HAS   HAS   H  0  1  N  N  N  -30.972  71.004  23.502   -8.793   2.112   2.644  HAS   DR7  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
DR7  CAA  OBI   SING  N  N    1  
DR7  CAA  HAA1  SING  N  N    2  
DR7  CAA  HAA2  SING  N  N    3  
DR7  CAA  HAA3  SING  N  N    4  
DR7  OBI  CBK   SING  N  N    5  
DR7  CBK  OAI   DOUB  N  N    6  
DR7  CBK  N     SING  N  N    7  
DR7  N    CA    SING  N  N    8  
DR7  N    HN    SING  N  N    9  
DR7  CA   CB    SING  N  N   10  
DR7  CA   C     SING  N  N   11  
DR7  CA   HA    SING  N  N   12  
DR7  CB   CAE   SING  N  N   13  
DR7  CB   CG2   SING  N  N   14  
DR7  CB   CG1   SING  N  N   15  
DR7  CAE  HAE1  SING  N  N   16  
DR7  CAE  HAE2  SING  N  N   17  
DR7  CAE  HAE3  SING  N  N   18  
DR7  CG2  HG21  SING  N  N   19  
DR7  CG2  HG22  SING  N  N   20  
DR7  CG2  HG23  SING  N  N   21  
DR7  CG1  HG11  SING  N  N   22  
DR7  CG1  HG12  SING  N  N   23  
DR7  CG1  HG13  SING  N  N   24  
DR7  C    O     DOUB  N  N   25  
DR7  C    NBG   SING  N  N   26  
DR7  NBG  CBT   SING  N  N   27  
DR7  NBG  HBG   SING  N  N   28  
DR7  CBT  CBA   SING  N  N   29  
DR7  CBT  CBS   SING  N  N   30  
DR7  CBT  HBT   SING  N  N   31  
DR7  CBA  CBO   SING  N  N   32  
DR7  CBA  HBA1  SING  N  N   33  
DR7  CBA  HBA2  SING  N  N   34  
DR7  CBO  CAT   DOUB  Y  N   35  
DR7  CBO  CAU   SING  Y  N   36  
DR7  CAT  CAP   SING  Y  N   37  
DR7  CAT  HAT   SING  N  N   38  
DR7  CAP  CAN   DOUB  Y  N   39  
DR7  CAP  HAP   SING  N  N   40  
DR7  CAN  CAQ   SING  Y  N   41  
DR7  CAN  HAN   SING  N  N   42  
DR7  CAQ  CAU   DOUB  Y  N   43  
DR7  CAQ  HAQ   SING  N  N   44  
DR7  CAU  HAU   SING  N  N   45  
DR7  CBS  OAM   SING  N  N   46  
DR7  CBS  CBC   SING  N  N   47  
DR7  CBS  HBS   SING  N  N   48  
DR7  OAM  HAM   SING  N  N   49  
DR7  CBC  NBW   SING  N  N   50  
DR7  CBC  HBC1  SING  N  N   51  
DR7  CBC  HBC2  SING  N  N   52  
DR7  NBW  NBH   SING  N  N   53  
DR7  NBW  CBB   SING  N  N   54  
DR7  NBH  CBN   SING  N  N   55  
DR7  NBH  HBH   SING  N  N   56  
DR7  CBN  OAL   DOUB  N  N   57  
DR7  CBN  CBV   SING  N  N   58  
DR7  CBV  CBY   SING  N  N   59  
DR7  CBV  NBF   SING  N  N   60  
DR7  CBV  HBV   SING  N  N   61  
DR7  CBY  CAH   SING  N  N   62  
DR7  CBY  CAF   SING  N  N   63  
DR7  CBY  CAG   SING  N  N   64  
DR7  CAH  HAH1  SING  N  N   65  
DR7  CAH  HAH2  SING  N  N   66  
DR7  CAH  HAH3  SING  N  N   67  
DR7  CAF  HAF1  SING  N  N   68  
DR7  CAF  HAF2  SING  N  N   69  
DR7  CAF  HAF3  SING  N  N   70  
DR7  CAG  HAG1  SING  N  N   71  
DR7  CAG  HAG2  SING  N  N   72  
DR7  CAG  HAG3  SING  N  N   73  
DR7  NBF  CBL   SING  N  N   74  
DR7  NBF  HBF   SING  N  N   75  
DR7  CBL  OAJ   DOUB  N  N   76  
DR7  CBL  OBJ   SING  N  N   77  
DR7  OBJ  CAB   SING  N  N   78  
DR7  CAB  HAB1  SING  N  N   79  
DR7  CAB  HAB2  SING  N  N   80  
DR7  CAB  HAB3  SING  N  N   81  
DR7  CBB  CBP   SING  N  N   82  
DR7  CBB  HBB1  SING  N  N   83  
DR7  CBB  HBB2  SING  N  N   84  
DR7  CBP  CAW   SING  Y  N   85  
DR7  CBP  CAX   DOUB  Y  N   86  
DR7  CAW  CAY   DOUB  Y  N   87  
DR7  CAW  HAW   SING  N  N   88  
DR7  CAY  CBQ   SING  Y  N   89  
DR7  CAY  HAY   SING  N  N   90  
DR7  CAX  CAZ   SING  Y  N   91  
DR7  CAX  HAX   SING  N  N   92  
DR7  CAZ  CBQ   DOUB  Y  N   93  
DR7  CAZ  HAZ   SING  N  N   94  
DR7  CBQ  CBR   SING  Y  N   95  
DR7  CBR  CAV   SING  Y  N   96  
DR7  CBR  NBD   DOUB  Y  N   97  
DR7  CAV  CAR   DOUB  Y  N   98  
DR7  CAV  HAV   SING  N  N   99  
DR7  CAR  CAO   SING  Y  N  100  
DR7  CAR  HAR   SING  N  N  101  
DR7  CAO  CAS   DOUB  Y  N  102  
DR7  CAO  HAO   SING  N  N  103  
DR7  CAS  NBD   SING  Y  N  104  
DR7  CAS  HAS   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
DR7  SMILES            ACDLabs               10.04  "O=C(OC)NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C"  
DR7  SMILES_CANONICAL  CACTVS                3.341  "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C"  
DR7  SMILES            CACTVS                3.341  "COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[CH](NC(=O)OC)C(C)(C)C)C(C)(C)C"  
DR7  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC"  
DR7  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC"  
DR7  InChI             InChI                 1.03   "InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1"  
DR7  InChIKey          InChI                 1.03   AXRYRYVKAWYZBR-GASGPIRDSA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
DR7  "SYSTEMATIC NAME"  ACDLabs               10.04  "methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name)"  
DR7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenyl-butan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DR7  "Create component"      2005-09-26  RCSB  
DR7  "Modify aromatic_flag"  2011-06-04  RCSB  
DR7  "Modify descriptor"     2011-06-04  RCSB  
DR7  "Modify synonyms"       2020-06-05  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  DR7  ATAZANAVIR                                                                                                                                             ?  ?  
2  DR7  "METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE"  ?  ?  
##
