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-TETRAAZATETRADEC-1-YL]CARBAMATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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 N 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 InChI            InChI                1.02b 
;InChI=1/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/f/h40-43H
;
DR7 InChIKey         InChI                1.02b AXRYRYVKAWYZBR-NASIUOTHDQ 
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 
# 
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" 
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