data_B0F
#

_chem_comp.id                                   B0F
_chem_comp.name                                 "(4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide"
_chem_comp.type                                 peptide-like
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C45 H56 N6 O8 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-20
_chem_comp.pdbx_modified_date                   2019-05-17
_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                       873.092
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B0F
_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       6IXD
_chem_comp.pdbx_subcomponent_list               "BTN K0L 005 00B 00X"
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
B0F  C14  C1   C  0  1  N  N  N   8.212  14.749  18.397   -7.208  -1.536   0.841  C11   BTN    1  
B0F  O61  O1   O  0  1  N  N  N   8.639  14.878  17.276   -6.805  -0.393   0.891  O11   BTN    2  
B0F  C13  C2   C  0  1  N  N  N   7.012  13.785  18.678   -8.682  -1.809   0.695  C10   BTN    3  
B0F  C12  C3   C  0  1  N  N  N   6.070  13.765  17.465   -9.444  -0.483   0.641  C9    BTN    4  
B0F  C11  C4   C  0  1  N  N  N   4.644  14.173  17.887  -10.941  -0.761   0.492  C8    BTN    5  
B0F  C10  C5   C  0  1  N  N  N   4.040  15.085  16.824  -11.703   0.565   0.439  C7    BTN    6  
B0F  C02  C6   C  0  1  N  N  S   2.893  15.980  17.464  -13.200   0.288   0.290  C2    BTN    7  
B0F  S01  S1   S  0  1  N  N  N   1.439  15.244  17.265  -13.572  -0.414  -1.369  S1    BTN    8  
B0F  C09  C7   C  0  1  N  N  N   0.515  16.336  16.417  -15.299   0.214  -1.418  C6    BTN    9  
B0F  C04  C8   C  0  1  N  N  R   1.451  17.592  16.143  -15.191   1.562  -0.679  C5    BTN   10  
B0F  N05  N1   N  0  1  N  N  N   1.599  17.770  14.815  -14.896   2.626  -1.651  N1    BTN   11  
B0F  C06  C9   C  0  1  N  N  N   3.065  17.661  14.502  -13.733   3.206  -1.325  C3    BTN   12  
B0F  O08  O2   O  0  1  N  N  N   3.572  17.767  13.408  -13.247   4.121  -1.962  O3    BTN   13  
B0F  N07  N2   N  0  1  N  N  N   3.784  17.397  15.789  -13.155   2.687  -0.234  N2    BTN   14  
B0F  C03  C10  C  0  1  N  N  S   2.857  17.352  16.773  -14.003   1.603   0.294  C4    BTN   15  
B0F  C19  C11  C  0  1  N  N  N  12.537  17.889  21.660   -2.594   0.273   2.374  C1    K0L   16  
B0F  C18  C12  C  0  1  Y  N  N  11.669  17.639  20.432   -3.118  -0.941   1.651  C2    K0L   17  
B0F  C17  C13  C  0  1  Y  N  N  10.734  16.587  20.440   -4.476  -1.190   1.614  C3    K0L   18  
B0F  C16  C14  C  0  1  Y  N  N   9.898  16.400  19.347   -4.958  -2.308   0.948  C4    K0L   19  
B0F  C58  C15  C  0  1  Y  N  N  10.952  18.250  18.164   -2.718  -2.925   0.357  C5    K0L   20  
B0F  N15  N3   N  0  1  N  N  N   8.782  15.469  19.505   -6.336  -2.561   0.910  N     K0L   21  
B0F  C60  C16  C  0  1  Y  N  N   9.958  17.232  18.206   -4.075  -3.176   0.319  C6    K0L   22  
B0F  C59  C17  C  0  1  N  N  N  11.067  19.164  16.949   -1.759  -3.866  -0.326  C7    K0L   23  
B0F  C20  C18  C  0  1  Y  N  N  11.777  18.440  19.277   -2.237  -1.805   1.018  C8    K0L   24  
B0F  O21  O3   O  0  1  N  N  N  12.745  19.476  19.218   -0.900  -1.559   1.054  O1    K0L   25  
B0F  C22  C19  C  0  1  N  N  N  14.006  18.946  18.790   -0.357  -0.766  -0.003  C9    K0L   26  
B0F  C23  C20  C  0  1  N  N  N  14.872  20.117  18.346    1.126  -0.600   0.203  C     K0L   27  
B0F  O57  O4   O  0  1  N  N  N  16.084  19.999  18.285    1.666  -1.111   1.162  O     K0L   28  
B0F  C34  C21  C  0  1  N  N  N  16.317  24.230  18.641    5.225   1.786  -0.861  C     005   29  
B0F  N24  N4   N  0  1  N  N  N  14.192  21.310  17.994    1.854   0.115  -0.677  N     005   30  
B0F  O35  O5   O  0  1  N  N  N  16.428  25.273  18.023    6.047   1.743  -1.751  O     005   31  
B0F  C33  C22  C  0  1  N  N  S  15.019  23.414  18.730    3.768   1.556  -1.170  CA    005   32  
B0F  C27  C23  C  0  1  Y  N  N  14.113  22.032  15.248    3.658  -2.171  -0.306  CD    005   33  
B0F  C26  C24  C  0  1  N  N  N  14.296  23.106  16.363    4.031  -0.927  -1.071  CG    005   34  
B0F  C30  C25  C  0  1  Y  N  N  13.755  20.038  13.296    2.974  -4.453   1.097  CH    005   35  
B0F  C25  C26  C  0  1  N  N  S  14.951  22.454  17.568    3.296   0.276  -0.476  CB1   005   36  
B0F  O56  O6   O  0  1  N  N  N  13.962  24.312  18.733    3.595   1.423  -2.582  OB2   005   37  
B0F  C28  C27  C  0  1  Y  N  N  15.227  21.551  14.514    2.574  -2.929  -0.706  CE1   005   38  
B0F  C32  C28  C  0  1  Y  N  N  12.840  21.528  14.987    4.405  -2.557   0.792  CE2   005   39  
B0F  C29  C29  C  0  1  Y  N  N  15.032  20.553  13.544    2.232  -4.070  -0.004  CZ1   005   40  
B0F  C31  C30  C  0  1  Y  N  N  12.643  20.524  14.003    4.063  -3.699   1.493  CZ2   005   41  
B0F  C38  C31  C  0  1  N  N  N  19.401  24.425  18.039    7.812   1.058   0.395  C     00B   42  
B0F  N36  N5   N  0  1  N  N  N  17.452  23.691  19.333    5.613   2.041   0.404  N     00B   43  
B0F  O50  O7   O  0  1  N  N  N  19.417  23.472  17.289    7.256  -0.004   0.212  O     00B   44  
B0F  C37  C32  C  0  1  N  N  R  18.777  24.501  19.296    7.004   2.277   0.760  CA    00B   45  
B0F  C51  C33  C  0  1  N  N  N  19.515  23.892  20.487    7.205   2.574   2.264  CB    00B   46  
B0F  C55  C34  C  0  1  N  N  N  17.579  22.481  20.172    4.658   2.107   1.527  CD    00B   47  
B0F  C52  C35  C  0  1  N  N  N  19.004  24.672  21.765    8.262   3.660   2.474  CG1   00B   48  
B0F  C53  C36  C  0  1  N  N  N  21.001  24.153  20.321    7.568   1.301   3.032  CG2   00B   49  
B0F  S54  S2   S  0  1  N  N  N  19.145  22.236  20.567    5.531   3.179   2.739  SG3   00B   50  
B0F  N39  N6   N  0  1  N  N  N  20.083  25.650  17.702    9.151   1.149   0.272  N30   00X   51  
B0F  O49  O8   O  0  1  N  N  N  21.502  27.805  17.774   11.754   1.487   0.520  O30   00X   52  
B0F  C40  C37  C  0  1  N  N  S  20.905  25.800  16.590    9.935  -0.036  -0.083  C31   00X   53  
B0F  C41  C38  C  0  1  Y  N  N  20.322  26.441  15.420   10.053  -0.156  -1.587  C32   00X   54  
B0F  C46  C39  C  0  1  Y  N  N  19.006  26.105  14.762    9.100   0.005  -2.578  C33   00X   55  
B0F  C45  C40  C  0  1  Y  N  N  18.657  26.826  13.537    9.443  -0.156  -3.906  C34   00X   56  
B0F  C48  C41  C  0  1  N  N  R  21.998  26.795  16.942   11.385   0.110   0.426  C35   00X   57  
B0F  C42  C42  C  0  1  Y  N  N  21.254  27.252  14.828   11.353  -0.481  -1.929  C36   00X   58  
B0F  C43  C43  C  0  1  Y  N  N  20.915  28.024  13.566   11.695  -0.644  -3.261  C37   00X   59  
B0F  C44  C44  C  0  1  Y  N  N  19.602  27.772  12.948   10.742  -0.481  -4.248  C38   00X   60  
B0F  C47  C45  C  0  1  N  N  N  22.504  27.376  15.619   12.197  -0.601  -0.678  C39   00X   61  
B0F  H1   H1   H  0  1  N  N  N   6.461  14.135  19.563   -8.859  -2.367  -0.225  H101  BTN   62  
B0F  H2   H2   H  0  1  N  N  N   7.394  12.770  18.862   -9.030  -2.394   1.547  H102  BTN   63  
B0F  H3   H3   H  0  1  N  N  N   6.046  12.750  17.041   -9.267   0.075   1.560  H91   BTN   64  
B0F  H4   H4   H  0  1  N  N  N   6.440  14.471  16.707   -9.097   0.101  -0.211  H92   BTN   65  
B0F  H5   H5   H  0  1  N  N  N   4.685  14.707  18.848  -11.118  -1.319  -0.427  H81   BTN   66  
B0F  H6   H6   H  0  1  N  N  N   4.022  13.272  17.994  -11.289  -1.345   1.344  H82   BTN   67  
B0F  H7   H7   H  0  1  N  N  N   3.615  14.471  16.016  -11.526   1.123   1.358  H71   BTN   68  
B0F  H8   H8   H  0  1  N  N  N   4.825  15.737  16.415  -11.355   1.149  -0.414  H72   BTN   69  
B0F  H9   H9   H  0  1  N  N  N   3.083  16.103  18.540  -13.548  -0.380   1.079  H2    BTN   70  
B0F  H10  H10  H  0  1  N  N  N  -0.361  16.636  17.010  -15.627   0.364  -2.447  H61   BTN   71  
B0F  H56  H56  H  0  1  N  N  N   0.181  15.895  15.466  -15.973  -0.464  -0.895  H62   BTN   72  
B0F  H11  H11  H  0  1  N  N  N   0.997  18.471  16.623  -16.118   1.776  -0.147  H5    BTN   73  
B0F  H12  H12  H  0  1  N  N  N   0.866  17.943  14.157  -15.454   2.869  -2.407  HN1   BTN   74  
B0F  H13  H13  H  0  1  N  N  N   4.770  17.276  15.901  -12.313   2.978   0.150  HN2   BTN   75  
B0F  H14  H14  H  0  1  N  N  N   3.037  18.132  17.528  -14.346   1.844   1.300  H4    BTN   76  
B0F  H15  H15  H  0  1  N  N  N  12.026  18.592  22.334   -2.391   0.017   3.414  H6    K0L   77  
B0F  H16  H16  H  0  1  N  N  N  12.711  16.938  22.185   -1.675   0.612   1.897  H6A   K0L   78  
B0F  H17  H17  H  0  1  N  N  N  13.501  18.317  21.347   -3.338   1.069   2.334  H6B   K0L   79  
B0F  H18  H18  H  0  1  N  N  N  10.667  15.928  21.293   -5.162  -0.515   2.104  H5    K0L   80  
B0F  H19  H19  H  0  1  N  N  N   8.400  15.327  20.418   -6.662  -3.475   0.933  HN1   K0L   81  
B0F  H20  H20  H  0  1  N  N  N   9.267  17.099  17.387   -4.449  -4.048  -0.196  H3    K0L   82  
B0F  H21  H21  H  0  1  N  N  N  10.410  20.036  17.082   -1.605  -3.544  -1.356  H1    K0L   83  
B0F  H22  H22  H  0  1  N  N  N  12.108  19.502  16.842   -0.806  -3.861   0.202  H1A   K0L   84  
B0F  H23  H23  H  0  1  N  N  N  10.765  18.613  16.046   -2.173  -4.875  -0.319  H1B   K0L   85  
B0F  H24  H24  H  0  1  N  N  N  13.855  18.252  17.950   -0.538  -1.260  -0.958  H9    K0L   86  
B0F  H25  H25  H  0  1  N  N  N  14.491  18.415  19.622   -0.835   0.213  -0.005  H9A   K0L   87  
B0F  H26  H26  H  0  1  N  N  N  13.194  21.355  18.042    1.422   0.524  -1.444  HNA   005   88  
B0F  H27  H27  H  0  1  N  N  N  15.035  22.836  19.666    3.182   2.401  -0.810  HA    005   89  
B0F  H28  H28  H  0  1  N  N  N  14.935  23.920  15.991    5.107  -0.766  -1.001  HG    005   90  
B0F  H29  H29  H  0  1  N  N  N  13.315  23.512  16.650    3.748  -1.045  -2.117  HGA   005   91  
B0F  H30  H30  H  0  1  N  N  N  13.624  19.262  12.556    2.707  -5.345   1.645  HH    005   92  
B0F  H31  H31  H  0  1  N  N  N  15.972  22.148  17.296    3.509   0.341   0.591  HB1   005   93  
B0F  H32  H32  H  0  1  N  N  N  14.275  25.171  18.473    4.089   0.689  -2.972  HOB2  005   94  
B0F  H33  H33  H  0  1  N  N  N  16.215  21.947  14.698    1.994  -2.630  -1.566  HE1   005   95  
B0F  H34  H34  H  0  1  N  N  N  11.993  21.906  15.540    5.254  -1.967   1.101  HE2   005   96  
B0F  H35  H35  H  0  1  N  N  N  15.877  20.180  12.984    1.381  -4.660  -0.314  HZ1   005   97  
B0F  H36  H36  H  0  1  N  N  N  11.654  20.140  13.801    4.643  -3.998   2.353  HZ2   005   98  
B0F  H37  H37  H  0  1  N  N  N  18.541  25.549  19.535    7.374   3.127   0.186  HA    00B   99  
B0F  H38  H38  H  0  1  N  N  N  16.988  22.611  21.090    3.721   2.565   1.211  HD    00B  100  
B0F  H39  H39  H  0  1  N  N  N  17.204  21.610  19.614    4.484   1.116   1.946  HDA   00B  101  
B0F  H40  H40  H  0  1  N  N  N  19.503  24.275  22.661    7.944   4.577   1.976  HG1   00B  102  
B0F  H41  H41  H  0  1  N  N  N  19.237  25.742  21.659    8.382   3.849   3.540  HG1A  00B  103  
B0F  H42  H42  H  0  1  N  N  N  17.916  24.542  21.863    9.211   3.329   2.054  HG1B  00B  104  
B0F  H43  H43  H  0  1  N  N  N  21.547  23.720  21.172    8.493   0.887   2.631  HG2   00B  105  
B0F  H44  H44  H  0  1  N  N  N  21.352  23.691  19.387    7.703   1.540   4.087  HG2A  00B  106  
B0F  H45  H45  H  0  1  N  N  N  21.181  25.238  20.284    6.766   0.571   2.924  HG2B  00B  107  
B0F  H46  H46  H  0  1  N  N  N  19.957  26.439  18.304    9.595   1.999   0.418  HN3A  00X  108  
B0F  H47  H47  H  0  1  N  N  N  21.194  27.423  18.587   12.657   1.632   0.835  HO30  00X  109  
B0F  H48  H48  H  0  1  N  N  N  21.365  24.842  16.306    9.476  -0.932   0.335  H31   00X  110  
B0F  H49  H49  H  0  1  N  N  N  18.346  25.360  15.180    8.084   0.259  -2.311  H33   00X  111  
B0F  H50  H50  H  0  1  N  N  N  17.699  26.658  13.067    8.697  -0.029  -4.677  H34   00X  112  
B0F  H51  H51  H  0  1  N  N  N  22.824  26.259  17.433   11.511  -0.390   1.386  H35   00X  113  
B0F  H52  H52  H  0  1  N  N  N  21.610  28.731  13.138   12.710  -0.897  -3.530  H37   00X  114  
B0F  H53  H53  H  0  1  N  N  N  19.333  28.296  12.043   11.012  -0.608  -5.286  H38   00X  115  
B0F  H54  H54  H  0  1  N  N  N  23.325  26.781  15.192   13.157  -0.104  -0.821  H39   00X  116  
B0F  H55  H55  H  0  1  N  N  N  22.826  28.423  15.723   12.347  -1.649  -0.422  H39A  00X  117  
#   #
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
B0F  C44  C45  DOUB  Y  N    1  
B0F  C44  C43  SING  Y  N    2  
B0F  C30  C29  DOUB  Y  N    3  
B0F  C30  C31  SING  Y  N    4  
B0F  O08  C06  DOUB  N  N    5  
B0F  C45  C46  SING  Y  N    6  
B0F  C29  C28  SING  Y  N    7  
B0F  C43  C42  DOUB  Y  N    8  
B0F  C31  C32  DOUB  Y  N    9  
B0F  C06  N05  SING  N  N   10  
B0F  C06  N07  SING  N  N   11  
B0F  C28  C27  DOUB  Y  N   12  
B0F  C46  C41  DOUB  Y  N   13  
B0F  N05  C04  SING  N  N   14  
B0F  C42  C41  SING  Y  N   15  
B0F  C42  C47  SING  N  N   16  
B0F  C32  C27  SING  Y  N   17  
B0F  C27  C26  SING  N  N   18  
B0F  C41  C40  SING  N  N   19  
B0F  C47  C48  SING  N  N   20  
B0F  N07  C03  SING  N  N   21  
B0F  C04  C09  SING  N  N   22  
B0F  C04  C03  SING  N  N   23  
B0F  C26  C25  SING  N  N   24  
B0F  C09  S01  SING  N  N   25  
B0F  C40  C48  SING  N  N   26  
B0F  C40  N39  SING  N  N   27  
B0F  C03  C02  SING  N  N   28  
B0F  C10  C02  SING  N  N   29  
B0F  C10  C11  SING  N  N   30  
B0F  C48  O49  SING  N  N   31  
B0F  C59  C58  SING  N  N   32  
B0F  S01  C02  SING  N  N   33  
B0F  O61  C14  DOUB  N  N   34  
B0F  O50  C38  DOUB  N  N   35  
B0F  C12  C11  SING  N  N   36  
B0F  C12  C13  SING  N  N   37  
B0F  C25  N24  SING  N  N   38  
B0F  C25  C33  SING  N  N   39  
B0F  N39  C38  SING  N  N   40  
B0F  N24  C23  SING  N  N   41  
B0F  O35  C34  DOUB  N  N   42  
B0F  C38  C37  SING  N  N   43  
B0F  C58  C60  DOUB  Y  N   44  
B0F  C58  C20  SING  Y  N   45  
B0F  C60  C16  SING  Y  N   46  
B0F  O57  C23  DOUB  N  N   47  
B0F  C23  C22  SING  N  N   48  
B0F  C14  C13  SING  N  N   49  
B0F  C14  N15  SING  N  N   50  
B0F  C34  C33  SING  N  N   51  
B0F  C34  N36  SING  N  N   52  
B0F  C33  O56  SING  N  N   53  
B0F  C22  O21  SING  N  N   54  
B0F  O21  C20  SING  N  N   55  
B0F  C20  C18  DOUB  Y  N   56  
B0F  C37  N36  SING  N  N   57  
B0F  C37  C51  SING  N  N   58  
B0F  N36  C55  SING  N  N   59  
B0F  C16  N15  SING  N  N   60  
B0F  C16  C17  DOUB  Y  N   61  
B0F  C55  S54  SING  N  N   62  
B0F  C53  C51  SING  N  N   63  
B0F  C18  C17  SING  Y  N   64  
B0F  C18  C19  SING  N  N   65  
B0F  C51  S54  SING  N  N   66  
B0F  C51  C52  SING  N  N   67  
B0F  C13  H1   SING  N  N   68  
B0F  C13  H2   SING  N  N   69  
B0F  C12  H3   SING  N  N   70  
B0F  C12  H4   SING  N  N   71  
B0F  C11  H5   SING  N  N   72  
B0F  C11  H6   SING  N  N   73  
B0F  C10  H7   SING  N  N   74  
B0F  C10  H8   SING  N  N   75  
B0F  C02  H9   SING  N  N   76  
B0F  C09  H10  SING  N  N   77  
B0F  C04  H11  SING  N  N   78  
B0F  N05  H12  SING  N  N   79  
B0F  N07  H13  SING  N  N   80  
B0F  C03  H14  SING  N  N   81  
B0F  C19  H15  SING  N  N   82  
B0F  C19  H16  SING  N  N   83  
B0F  C19  H17  SING  N  N   84  
B0F  C17  H18  SING  N  N   85  
B0F  N15  H19  SING  N  N   86  
B0F  C60  H20  SING  N  N   87  
B0F  C59  H21  SING  N  N   88  
B0F  C59  H22  SING  N  N   89  
B0F  C59  H23  SING  N  N   90  
B0F  C22  H24  SING  N  N   91  
B0F  C22  H25  SING  N  N   92  
B0F  N24  H26  SING  N  N   93  
B0F  C33  H27  SING  N  N   94  
B0F  C26  H28  SING  N  N   95  
B0F  C26  H29  SING  N  N   96  
B0F  C30  H30  SING  N  N   97  
B0F  C25  H31  SING  N  N   98  
B0F  O56  H32  SING  N  N   99  
B0F  C28  H33  SING  N  N  100  
B0F  C32  H34  SING  N  N  101  
B0F  C29  H35  SING  N  N  102  
B0F  C31  H36  SING  N  N  103  
B0F  C37  H37  SING  N  N  104  
B0F  C55  H38  SING  N  N  105  
B0F  C55  H39  SING  N  N  106  
B0F  C52  H40  SING  N  N  107  
B0F  C52  H41  SING  N  N  108  
B0F  C52  H42  SING  N  N  109  
B0F  C53  H43  SING  N  N  110  
B0F  C53  H44  SING  N  N  111  
B0F  C53  H45  SING  N  N  112  
B0F  N39  H46  SING  N  N  113  
B0F  O49  H47  SING  N  N  114  
B0F  C40  H48  SING  N  N  115  
B0F  C46  H49  SING  N  N  116  
B0F  C45  H50  SING  N  N  117  
B0F  C48  H51  SING  N  N  118  
B0F  C43  H52  SING  N  N  119  
B0F  C44  H53  SING  N  N  120  
B0F  C47  H54  SING  N  N  121  
B0F  C47  H55  SING  N  N  122  
B0F  C09  H56  SING  N  N  123  
#   #
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
B0F  InChI             InChI                 1.03   "InChI=1S/C45H56N6O8S2/c1-25-18-29(46-35(53)17-11-10-16-34-38-32(23-60-34)48-44(58)50-38)19-26(2)40(25)59-22-36(54)47-31(20-27-12-6-5-7-13-27)39(55)43(57)51-24-61-45(3,4)41(51)42(56)49-37-30-15-9-8-14-28(30)21-33(37)52/h5-9,12-15,18-19,31-34,37-39,41,52,55H,10-11,16-17,20-24H2,1-4H3,(H,46,53)(H,47,54)(H,49,56)(H2,48,50,58)/t31-,32-,33+,34-,37-,38-,39-,41+/m0/s1"  
B0F  InChIKey          InChI                 1.03   FGRIDPZSJUPACI-SOOZJBRBSA-N  
B0F  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)N[C@@H]6[C@H](O)Cc7ccccc67"  
B0F  SMILES            CACTVS                3.385  "Cc1cc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67"  
B0F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C)NC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7"  
B0F  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C)NC(=O)CCCCC6C7C(CS6)NC(=O)N7"  
#
_pdbx_chem_comp_identifier.comp_id          B0F
_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       "(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
B0F  "Create component"  2018-12-20  PDBJ  
B0F  "Modify name"       2019-05-13  PDBJ  
B0F  "Initial release"   2019-05-22  RCSB  
##
