data_OQY
#

_chem_comp.id                                   OQY
_chem_comp.name                                 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C33 H45 N3 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-02
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       611.726
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OQY
_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       6PJD
_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
OQY  C13   C1   C  0  1  Y  N  N  73.776  54.633  14.915  -3.528  -0.158   2.938  C13   OQY   1  
OQY  C15   C2   C  0  1  Y  N  N  74.478  52.650  16.433  -5.707  -1.030   2.464  C15   OQY   2  
OQY  C17   C3   C  0  1  Y  N  N  73.780  52.180  13.928  -5.456   0.811   3.974  C17   OQY   3  
OQY  C22   C4   C  0  1  N  N  R  74.985  59.856  19.687   5.590  -1.097   0.484  C22   OQY   4  
OQY  C24   C5   C  0  1  Y  N  N  69.381  58.761  20.410   4.141   4.097  -0.070  C24   OQY   5  
OQY  C26   C6   C  0  1  Y  N  N  69.592  60.738  22.132   6.354   3.534  -0.790  C26   OQY   6  
OQY  C28   C7   C  0  1  Y  N  N  69.676  61.248  19.518   4.478   2.291  -1.606  C28   OQY   7  
OQY  C02   C8   C  0  1  N  N  S  70.730  58.558  17.282   1.770   1.828   0.211  C02   OQY   8  
OQY  C03   C9   C  0  1  N  N  N  70.625  58.404  15.766   0.249   1.669   0.261  C03   OQY   9  
OQY  C04   C10  C  0  1  N  N  N  69.459  59.254  17.715   2.142   2.829  -0.885  C04   OQY  10  
OQY  C05   C11  C  0  1  N  N  S  71.951  57.929  15.119  -0.131   0.766   1.436  C05   OQY  11  
OQY  C06   C12  C  0  1  N  N  S  72.197  56.494  15.402  -1.655   0.706   1.562  C06   OQY  12  
OQY  C08   C13  C  0  1  N  N  N  70.372  54.609  15.541  -3.494   0.468  -0.019  C08   OQY  13  
OQY  C09   C14  C  0  1  N  N  S  69.386  53.831  14.654  -4.123  -0.184  -1.222  C09   OQY  14  
OQY  C11   C15  C  0  1  N  N  N  73.533  56.130  14.740  -2.035  -0.197   2.737  C11   OQY  15  
OQY  C14   C16  C  0  1  Y  N  N  74.246  54.131  16.253  -4.337  -1.065   2.280  C14   OQY  16  
OQY  C16   C17  C  0  1  Y  N  N  74.244  51.674  15.269  -6.267  -0.088   3.307  C16   OQY  17  
OQY  C18   C18  C  0  1  Y  N  N  73.531  53.666  13.743  -4.087   0.780   3.785  C18   OQY  18  
OQY  C19   C19  C  0  1  N  N  N  72.996  58.964  18.459   3.655   0.287   0.306  C19   OQY  19  
OQY  C23   C20  C  0  1  Y  N  N  69.519  59.792  19.228   3.628   3.079  -0.853  C23   OQY  20  
OQY  C25   C21  C  0  1  Y  N  N  69.425  59.257  21.840   5.503   4.326  -0.041  C25   OQY  21  
OQY  C27   C22  C  0  1  Y  N  N  69.715  61.746  20.965   5.841   2.513  -1.568  C27   OQY  22  
OQY  C30   C23  C  0  1  N  N  N  70.124  51.934  13.184  -6.294  -1.191  -1.683  C30   OQY  23  
OQY  C31   C24  C  0  1  N  N  N  67.934  53.839  15.177  -3.803   0.637  -2.473  C31   OQY  24  
OQY  C34   C25  C  0  1  N  N  N  66.997  53.248  14.045  -4.320  -0.098  -3.712  C34   OQY  25  
OQY  C35   C26  C  0  1  N  N  N  67.791  53.053  16.483  -4.481   2.005  -2.372  C35   OQY  26  
OQY  C36   C27  C  0  1  N  N  N  67.512  55.319  15.397  -2.289   0.824  -2.587  C36   OQY  27  
OQY  C37   C28  C  0  1  N  N  N  70.556  49.901  12.087  -8.338  -2.290  -2.239  C37   OQY  28  
OQY  C38   C29  C  0  1  N  N  N  76.156  60.246  19.212   5.620  -1.804   1.857  C38   OQY  29  
OQY  C40   C30  C  0  1  N  N  R  75.279  62.209  20.171   6.660  -3.296   0.440  C40   OQY  30  
OQY  C41   C31  C  0  1  N  N  S  74.636  60.907  20.773   6.332  -2.068  -0.455  C41   OQY  31  
OQY  C43   C32  C  0  1  N  N  N  72.996  62.328  19.922   5.874  -4.102  -1.626  C43   OQY  32  
OQY  C44   C33  C  0  1  N  N  N  73.365  61.145  20.921   5.322  -2.663  -1.469  C44   OQY  33  
OQY  N01   N1   N  0  1  N  N  N  71.872  59.429  17.649   2.387   0.532  -0.081  N01   OQY  34  
OQY  N07   N2   N  0  1  N  N  N  71.137  55.618  14.762  -2.226   0.166   0.326  N07   OQY  35  
OQY  N29   N3   N  0  1  N  N  N  69.875  52.520  14.540  -5.575  -0.250  -1.039  N29   OQY  36  
OQY  O10   O1   O  0  1  N  N  N  71.849  58.210  13.715   0.380  -0.550   1.210  O10   OQY  37  
OQY  O12   O2   O  0  1  N  N  N  70.518  54.467  16.715  -4.128   1.266   0.639  O12   OQY  38  
OQY  O20   O3   O  0  1  N  N  N  73.069  57.888  18.950   4.286   1.142   0.897  O20   OQY  39  
OQY  O21   O4   O  0  1  N  N  N  73.994  59.986  18.574   4.222  -0.904   0.038  O21   OQY  40  
OQY  O32   O5   O  0  1  N  N  N  70.726  50.645  13.232  -7.628  -1.251  -1.515  O32   OQY  41  
OQY  O33   O6   O  0  1  N  N  N  69.848  52.499  12.194  -5.738  -1.985  -2.415  O33   OQY  42  
OQY  O39   O7   O  0  1  N  N  N  76.036  61.870  19.148   5.736  -3.207   1.546  O39   OQY  43  
OQY  O42   O8   O  0  1  N  N  N  74.126  63.042  19.755   6.363  -4.469  -0.327  O42   OQY  44  
OQY  H151  H1   H  0  0  N  N  N  74.811  52.273  17.389  -6.339  -1.737   1.949  H151  OQY  45  
OQY  H171  H2   H  0  0  N  N  N  73.626  51.494  13.108  -5.893   1.547   4.633  H171  OQY  46  
OQY  H221  H3   H  0  0  N  N  N  74.981  58.842  20.113   6.113  -0.142   0.535  H221  OQY  47  
OQY  H241  H4   H  0  0  N  N  N  69.256  57.709  20.202   3.476   4.715   0.515  H241  OQY  48  
OQY  H261  H5   H  0  0  N  N  N  69.625  61.087  23.153   7.419   3.714  -0.767  H261  OQY  49  
OQY  H281  H6   H  0  0  N  N  N  69.762  61.953  18.704   4.077   1.493  -2.213  H281  OQY  50  
OQY  H021  H7   H  0  0  N  N  N  70.815  57.572  17.763   2.128   2.193   1.174  H021  OQY  51  
OQY  H032  H8   H  0  0  N  N  N  70.350  59.377  15.332  -0.215   2.647   0.390  H032  OQY  52  
OQY  H031  H9   H  0  0  N  N  N  69.840  57.667  15.541  -0.100   1.221  -0.669  H031  OQY  53  
OQY  H042  H10  H  0  0  N  N  N  69.283  60.109  17.046   1.862   2.424  -1.857  H042  OQY  54  
OQY  H041  H11  H  0  0  N  N  N  68.624  58.543  17.629   1.612   3.766  -0.716  H041  OQY  55  
OQY  H051  H12  H  0  0  N  N  N  72.771  58.521  15.552   0.294   1.168   2.356  H051  OQY  56  
OQY  H061  H13  H  0  0  N  N  N  72.246  56.309  16.485  -2.044   1.710   1.734  H061  OQY  57  
OQY  H091  H14  H  0  0  N  N  N  69.384  54.307  13.662  -3.726  -1.193  -1.338  H091  OQY  58  
OQY  H112  H15  H  0  0  N  N  N  74.348  56.695  15.216  -1.537   0.154   3.641  H112  OQY  59  
OQY  H111  H16  H  0  0  N  N  N  73.494  56.376  13.668  -1.723  -1.219   2.525  H111  OQY  60  
OQY  H141  H17  H  0  0  N  N  N  74.414  54.817  17.070  -3.900  -1.800   1.621  H141  OQY  61  
OQY  H161  H18  H  0  0  N  N  N  74.414  50.617  15.414  -7.338  -0.054   3.444  H161  OQY  62  
OQY  H181  H19  H  0  0  N  N  N  73.183  54.043  12.793  -3.454   1.488   4.300  H181  OQY  63  
OQY  H251  H20  H  0  0  N  N  N  69.337  58.555  22.656   5.904   5.124   0.566  H251  OQY  64  
OQY  H271  H21  H  0  0  N  N  N  69.828  62.800  21.171   6.507   1.888  -2.145  H271  OQY  65  
OQY  H341  H22  H  0  0  N  N  N  65.955  53.244  14.396  -5.399  -0.232  -3.631  H341  OQY  66  
OQY  H342  H23  H  0  0  N  N  N  67.077  53.870  13.141  -4.093   0.486  -4.603  H342  OQY  67  
OQY  H343  H24  H  0  0  N  N  N  67.309  52.219  13.811  -3.838  -1.073  -3.784  H343  OQY  68  
OQY  H353  H25  H  0  0  N  N  N  68.453  53.487  17.247  -4.112   2.528  -1.490  H353  OQY  69  
OQY  H352  H26  H  0  0  N  N  N  66.748  53.104  16.829  -4.253   2.590  -3.263  H352  OQY  70  
OQY  H351  H27  H  0  0  N  N  N  68.069  52.003  16.311  -5.560   1.871  -2.291  H351  OQY  71  
OQY  H363  H28  H  0  0  N  N  N  68.142  55.768  16.179  -1.808  -0.149  -2.681  H363  OQY  72  
OQY  H362  H29  H  0  0  N  N  N  67.638  55.879  14.459  -2.063   1.428  -3.466  H362  OQY  73  
OQY  H361  H30  H  0  0  N  N  N  66.458  55.357  15.708  -1.918   1.329  -1.695  H361  OQY  74  
OQY  H373  H31  H  0  0  N  N  N  71.049  48.925  12.207  -8.184  -2.156  -3.310  H373  OQY  75  
OQY  H371  H32  H  0  0  N  N  N  69.482  49.749  11.904  -7.960  -3.267  -1.936  H371  OQY  76  
OQY  H372  H33  H  0  0  N  N  N  71.001  50.434  11.234  -9.403  -2.227  -2.015  H372  OQY  77  
OQY  H382  H34  H  0  0  N  N  N  76.330  59.827  18.210   6.481  -1.471   2.437  H382  OQY  78  
OQY  H381  H35  H  0  0  N  N  N  76.972  59.941  19.884   4.697  -1.610   2.404  H381  OQY  79  
OQY  H401  H36  H  0  0  N  N  N  75.845  62.722  20.963   7.697  -3.285   0.778  H401  OQY  80  
OQY  H411  H37  H  0  0  N  N  N  75.147  60.650  21.713   7.212  -1.625  -0.920  H411  OQY  81  
OQY  H432  H38  H  0  0  N  N  N  72.206  62.960  20.354   5.082  -4.778  -1.946  H432  OQY  82  
OQY  H431  H39  H  0  0  N  N  N  72.655  61.922  18.958   6.695  -4.116  -2.343  H431  OQY  83  
OQY  H442  H40  H  0  0  N  N  N  73.155  61.446  21.958   4.312  -2.672  -1.058  H442  OQY  84  
OQY  H441  H41  H  0  0  N  N  N  72.781  60.246  20.675   5.353  -2.125  -2.416  H441  OQY  85  
OQY  H011  H42  H  0  0  N  N  N  71.873  60.376  17.328   1.884  -0.150  -0.552  H011  OQY  86  
OQY  H071  H43  H  0  0  N  N  N  70.947  55.722  13.786  -1.692  -0.409  -0.244  H071  OQY  87  
OQY  H291  H44  H  0  0  N  N  N  70.057  51.979  15.361  -6.019   0.384  -0.454  H291  OQY  88  
OQY  H101  H45  H  0  0  N  N  N  71.692  59.138  13.588   0.043  -0.970   0.407  H101  OQY  89  
#   #
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
OQY  C37  O32   SING  N  N   1  
OQY  O33  C30   DOUB  N  N   2  
OQY  C30  O32   SING  N  N   3  
OQY  C30  N29   SING  N  N   4  
OQY  O10  C05   SING  N  N   5  
OQY  C18  C17   DOUB  Y  N   6  
OQY  C18  C13   SING  Y  N   7  
OQY  C17  C16   SING  Y  N   8  
OQY  C34  C31   SING  N  N   9  
OQY  N29  C09   SING  N  N  10  
OQY  C09  C31   SING  N  N  11  
OQY  C09  C08   SING  N  N  12  
OQY  C11  C13   SING  N  N  13  
OQY  C11  C06   SING  N  N  14  
OQY  N07  C06   SING  N  N  15  
OQY  N07  C08   SING  N  N  16  
OQY  C13  C14   DOUB  Y  N  17  
OQY  C05  C06   SING  N  N  18  
OQY  C05  C03   SING  N  N  19  
OQY  C31  C36   SING  N  N  20  
OQY  C31  C35   SING  N  N  21  
OQY  C16  C15   DOUB  Y  N  22  
OQY  C08  O12   DOUB  N  N  23  
OQY  C03  C02   SING  N  N  24  
OQY  C14  C15   SING  Y  N  25  
OQY  C02  N01   SING  N  N  26  
OQY  C02  C04   SING  N  N  27  
OQY  N01  C19   SING  N  N  28  
OQY  C04  C23   SING  N  N  29  
OQY  C19  O21   SING  N  N  30  
OQY  C19  O20   DOUB  N  N  31  
OQY  O21  C22   SING  N  N  32  
OQY  O39  C38   SING  N  N  33  
OQY  O39  C40   SING  N  N  34  
OQY  C38  C22   SING  N  N  35  
OQY  C23  C28   DOUB  Y  N  36  
OQY  C23  C24   SING  Y  N  37  
OQY  C28  C27   SING  Y  N  38  
OQY  C22  C41   SING  N  N  39  
OQY  O42  C43   SING  N  N  40  
OQY  O42  C40   SING  N  N  41  
OQY  C43  C44   SING  N  N  42  
OQY  C40  C41   SING  N  N  43  
OQY  C24  C25   DOUB  Y  N  44  
OQY  C41  C44   SING  N  N  45  
OQY  C27  C26   DOUB  Y  N  46  
OQY  C25  C26   SING  Y  N  47  
OQY  C15  H151  SING  N  N  48  
OQY  C17  H171  SING  N  N  49  
OQY  C22  H221  SING  N  N  50  
OQY  C24  H241  SING  N  N  51  
OQY  C26  H261  SING  N  N  52  
OQY  C28  H281  SING  N  N  53  
OQY  C02  H021  SING  N  N  54  
OQY  C03  H032  SING  N  N  55  
OQY  C03  H031  SING  N  N  56  
OQY  C04  H042  SING  N  N  57  
OQY  C04  H041  SING  N  N  58  
OQY  C05  H051  SING  N  N  59  
OQY  C06  H061  SING  N  N  60  
OQY  C09  H091  SING  N  N  61  
OQY  C11  H112  SING  N  N  62  
OQY  C11  H111  SING  N  N  63  
OQY  C14  H141  SING  N  N  64  
OQY  C16  H161  SING  N  N  65  
OQY  C18  H181  SING  N  N  66  
OQY  C25  H251  SING  N  N  67  
OQY  C27  H271  SING  N  N  68  
OQY  C34  H341  SING  N  N  69  
OQY  C34  H342  SING  N  N  70  
OQY  C34  H343  SING  N  N  71  
OQY  C35  H353  SING  N  N  72  
OQY  C35  H352  SING  N  N  73  
OQY  C35  H351  SING  N  N  74  
OQY  C36  H363  SING  N  N  75  
OQY  C36  H362  SING  N  N  76  
OQY  C36  H361  SING  N  N  77  
OQY  C37  H373  SING  N  N  78  
OQY  C37  H371  SING  N  N  79  
OQY  C37  H372  SING  N  N  80  
OQY  C38  H382  SING  N  N  81  
OQY  C38  H381  SING  N  N  82  
OQY  C40  H401  SING  N  N  83  
OQY  C41  H411  SING  N  N  84  
OQY  C43  H432  SING  N  N  85  
OQY  C43  H431  SING  N  N  86  
OQY  C44  H442  SING  N  N  87  
OQY  C44  H441  SING  N  N  88  
OQY  N01  H011  SING  N  N  89  
OQY  N07  H071  SING  N  N  90  
OQY  N29  H291  SING  N  N  91  
OQY  O10  H101  SING  N  N  92  
#   #
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
OQY  SMILES            ACDLabs               12.01  "c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(C)(C)C)NC(OC)=O"  
OQY  InChI             InChI                 1.03   "InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)35-25(18-22-13-9-6-10-14-22)26(37)19-23(17-21-11-7-5-8-12-21)34-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1"  
OQY  InChIKey          InChI                 1.03   GYVMEIFMNCTCMZ-LGDXJAAOSA-N  
OQY  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)C(C)(C)C"  
OQY  SMILES            CACTVS                3.385  "COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)C(C)(C)C"  
OQY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)OC"  
OQY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)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
OQY  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate"  
OQY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "methyl ~{N}-[(2~{S})-1-[[(2~{S},3~{S},5~{S})-5-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-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
OQY  "Create component"  2019-07-02  RCSB  
OQY  "Initial release"   2020-07-01  RCSB  
##
