data_QK1
#

_chem_comp.id                                   QK1
_chem_comp.name                                 "(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H43 F N4 O7 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-06
_chem_comp.pdbx_modified_date                   2020-11-13
_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                       678.835
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QK1
_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       6UWC
_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
QK1  C14  C1   C  0  1  N  N  N  -17.720   2.890    0.205   -2.749   4.164  -3.167  C14  QK1   1  
QK1  C15  C2   C  0  1  N  N  N  -18.697   4.636   -1.295   -2.066   1.773  -2.922  C15  QK1   2  
QK1  C5   C3   C  0  1  Y  N  N  -17.661   0.360   -4.331   -4.107   1.618   0.840  C5   QK1   3  
QK1  C16  C4   C  0  1  N  N  N  -19.691   0.181   -1.547   -0.694   1.199  -0.203  C16  QK1   4  
QK1  C3   C5   C  0  1  Y  N  N  -18.885  -0.055   -6.328   -6.323   1.716  -0.069  C3   QK1   5  
QK1  C6   C6   C  0  1  Y  N  N  -17.040   1.411   -4.983   -4.254   0.269   1.080  C6   QK1   6  
QK1  C12  C7   C  0  1  N  N  N  -18.517   2.249   -2.074   -1.633   3.391  -1.069  C12  QK1   7  
QK1  C2   C8   C  0  1  Y  N  N  -18.270   0.965   -6.926   -6.494   0.335   0.162  C2   QK1   8  
QK1  C13  C9   C  0  1  N  N  N  -18.773   3.161   -0.866   -2.604   3.000  -2.184  C13  QK1   9  
QK1  N1   N1   N  0  1  Y  N  N  -18.442   1.390   -8.190   -7.567  -0.438  -0.101  N1   QK1  10  
QK1  C01  C10  C  0  1  N  N  N  -17.455  -0.098    5.730    6.832   0.767  -1.652  C01  QK1  11  
QK1  C02  C11  C  0  1  N  N  N  -18.768  -0.260    6.507    8.055   0.086  -2.280  C02  QK1  12  
QK1  C06  C12  C  0  1  Y  N  N  -16.997  -3.687    0.037    3.312  -2.174   1.215  C06  QK1  13  
QK1  C07  C13  C  0  1  Y  N  N  -18.343  -3.617    0.376    2.146  -1.956   0.506  C07  QK1  14  
QK1  C08  C14  C  0  1  Y  N  N  -18.885  -4.505    1.302    1.797  -2.800  -0.532  C08  QK1  15  
QK1  C1   C15  C  0  1  Y  N  N  -17.689   2.429   -8.525   -7.495  -1.690   0.196  C1   QK1  16  
QK1  C17  C16  C  0  1  N  N  R  -19.958  -0.186   -0.082    0.689   1.579   0.330  C17  QK1  17  
QK1  C19  C17  C  0  1  N  N  S  -18.935  -1.210    0.398    1.671   0.437   0.060  C19  QK1  18  
QK1  C21  C18  C  0  1  N  N  N  -18.133  -1.145    2.733    4.096   0.271  -0.108  C21  QK1  19  
QK1  C24  C19  C  0  1  N  N  S  -17.292  -1.327    4.876    6.448  -0.016  -0.395  C24  QK1  20  
QK1  C27  C20  C  0  1  N  N  R  -18.444  -2.668    6.678    8.912  -0.576  -0.118  C27  QK1  21  
QK1  C29  C21  C  0  1  N  N  N  -18.850  -4.246    5.129    9.551   1.213   1.210  C29  QK1  22  
QK1  C30  C22  C  0  1  N  N  N  -17.361  -3.859    4.983    8.012   1.291   1.106  C30  QK1  23  
QK1  C31  C23  C  0  1  N  N  S  -17.226  -2.562    5.789    7.616  -0.097   0.566  C31  QK1  24  
QK1  C32  C24  C  0  1  N  N  N  -19.237  -2.554   -0.257    1.253  -0.796   0.864  C32  QK1  25  
QK1  C33  C25  C  0  1  Y  N  N  -16.192  -4.653    0.621    4.131  -3.238   0.887  C33  QK1  26  
QK1  C34  C26  C  0  1  Y  N  N  -18.077  -5.468    1.885    2.615  -3.865  -0.861  C34  QK1  27  
QK1  C35  C27  C  0  1  Y  N  N  -16.735  -5.543    1.546    3.783  -4.085  -0.151  C35  QK1  28  
QK1  C4   C28  C  0  1  Y  N  N  -18.605  -0.393   -5.010   -5.146   2.337   0.267  C4   QK1  29  
QK1  C40  C29  C  0  1  Y  N  N  -17.352   1.686   -6.245   -5.441  -0.377   0.745  C40  QK1  30  
QK1  C41  C30  C  0  1  N  N  N  -16.732   4.062  -10.073   -9.772  -2.180  -0.607  C41  QK1  31  
QK1  C50  C31  C  0  1  N  N  N  -16.359   3.951  -11.557   -9.648  -2.193  -2.132  C50  QK1  32  
QK1  C60  C32  C  0  1  N  N  N  -17.352   5.424   -9.768  -10.887  -3.137  -0.178  C60  QK1  33  
QK1  F01  F1   F  0  1  N  N  N  -15.980  -6.458    2.117    4.583  -5.125  -0.472  F01  QK1  34  
QK1  N11  N2   N  0  1  N  N  N  -18.378   0.838   -1.658   -1.605   2.336  -0.052  N11  QK1  35  
QK1  N2   N3   N  0  1  N  N  N  -17.699   3.017   -9.722   -8.505  -2.608  -0.010  N2   QK1  36  
QK1  N20  N4   N  0  1  N  N  N  -19.088  -1.392    1.839    3.019   0.847   0.461  N20  QK1  37  
QK1  O01  O1   O  0  1  N  N  N  -18.668  -1.409    7.391    9.127   0.130  -1.342  O01  QK1  38  
QK1  O10  O2   O  0  1  N  N  N  -15.902   0.432   -2.329   -2.922   3.805   1.431  O10  QK1  39  
QK1  O18  O3   O  0  1  N  N  N  -21.239  -0.771    0.032    0.609   1.816   1.737  O18  QK1  40  
QK1  O22  O4   O  0  1  N  N  N  -17.034  -0.690    2.403    3.949  -0.590  -0.954  O22  QK1  41  
QK1  O23  O5   O  0  1  N  N  N  -18.427  -1.396    4.024    5.335   0.648   0.260  O23  QK1  42  
QK1  O28  O6   O  0  1  N  N  N  -19.455  -3.084    5.735    9.937  -0.113   0.803  O28  QK1  43  
QK1  O9   O7   O  0  1  N  N  N  -17.457  -1.515   -2.502   -1.997   1.645   2.284  O9   QK1  44  
QK1  S1   S1   S  0  1  Y  N  N  -16.778   2.850   -7.229   -5.933  -2.060   0.912  S1   QK1  45  
QK1  S8   S2   S  0  1  N  N  N  -17.305  -0.001   -2.689   -2.603   2.430   1.266  S8   QK1  46  
QK1  H1   H1   H  0  1  N  N  N  -17.901   3.543    1.072   -3.441   3.885  -3.961  H1   QK1  47  
QK1  H2   H2   H  0  1  N  N  N  -17.780   1.838    0.520   -3.132   5.038  -2.641  H2   QK1  48  
QK1  H3   H3   H  0  1  N  N  N  -16.720   3.094   -0.204   -1.775   4.398  -3.598  H3   QK1  49  
QK1  H4   H4   H  0  1  N  N  N  -18.882   5.282   -0.424   -2.089   0.909  -2.257  H4   QK1  50  
QK1  H5   H5   H  0  1  N  N  N  -17.698   4.848   -1.703   -2.685   1.574  -3.797  H5   QK1  51  
QK1  H6   H6   H  0  1  N  N  N  -19.457   4.833   -2.065   -1.039   1.960  -3.238  H6   QK1  52  
QK1  H7   H7   H  0  1  N  N  N  -20.475   0.866   -1.902   -0.617   0.932  -1.257  H7   QK1  53  
QK1  H8   H8   H  0  1  N  N  N  -19.697  -0.732   -2.160   -1.079   0.349   0.361  H8   QK1  54  
QK1  H9   H9   H  0  1  N  N  N  -19.615  -0.630   -6.879   -7.123   2.289  -0.514  H9   QK1  55  
QK1  H10  H10  H  0  1  N  N  N  -16.302   2.007   -4.466   -3.446  -0.289   1.530  H10  QK1  56  
QK1  H11  H11  H  0  1  N  N  N  -17.591   2.568   -2.575   -0.634   3.521  -1.486  H11  QK1  57  
QK1  H12  H12  H  0  1  N  N  N  -19.361   2.335   -2.774   -1.960   4.326  -0.613  H12  QK1  58  
QK1  H13  H13  H  0  1  N  N  N  -19.773   2.952   -0.458   -3.578   2.766  -1.752  H13  QK1  59  
QK1  H14  H14  H  0  1  N  N  N  -16.611  -0.010    6.430    7.079   1.794  -1.385  H14  QK1  60  
QK1  H15  H15  H  0  1  N  N  N  -17.500   0.799    5.095    6.003   0.759  -2.360  H15  QK1  61  
QK1  H16  H16  H  0  1  N  N  N  -18.956   0.646    7.102    7.816  -0.951  -2.515  H16  QK1  62  
QK1  H17  H17  H  0  1  N  N  N  -19.596  -0.412    5.800    8.342   0.615  -3.189  H17  QK1  63  
QK1  H18  H18  H  0  1  N  N  N  -16.580  -2.993   -0.678    3.585  -1.511   2.022  H18  QK1  64  
QK1  H19  H19  H  0  1  N  N  N  -19.931  -4.443    1.565    0.886  -2.628  -1.085  H19  QK1  65  
QK1  H20  H20  H  0  1  N  N  N  -19.884   0.720    0.537    1.036   2.483  -0.172  H20  QK1  66  
QK1  H21  H21  H  0  1  N  N  N  -17.917  -0.881    0.143    1.665   0.197  -1.003  H21  QK1  67  
QK1  H22  H22  H  0  1  N  N  N  -16.363  -1.255    4.292    6.147  -1.025  -0.678  H22  QK1  68  
QK1  H23  H23  H  0  1  N  N  N  -18.274  -3.471    7.410    8.939  -1.656  -0.258  H23  QK1  69  
QK1  H24  H24  H  0  1  N  N  N  -19.298  -4.453    4.146   10.006   1.951   0.550  H24  QK1  70  
QK1  H25  H25  H  0  1  N  N  N  -18.963  -5.128    5.776    9.866   1.392   2.239  H25  QK1  71  
QK1  H26  H26  H  0  1  N  N  N  -16.712  -4.645    5.397    7.570   1.462   2.087  H26  QK1  72  
QK1  H27  H27  H  0  1  N  N  N  -17.104  -3.690    3.927    7.714   2.074   0.408  H27  QK1  73  
QK1  H28  H28  H  0  1  N  N  N  -16.299  -2.562    6.381    7.366  -0.758   1.396  H28  QK1  74  
QK1  H29  H29  H  0  1  N  N  N  -19.034  -2.494   -1.336    0.218  -1.048   0.631  H29  QK1  75  
QK1  H30  H30  H  0  1  N  N  N  -20.293  -2.815   -0.097    1.344  -0.583   1.929  H30  QK1  76  
QK1  H31  H31  H  0  1  N  N  N  -15.146  -4.716    0.360    5.042  -3.409   1.441  H31  QK1  77  
QK1  H32  H32  H  0  1  N  N  N  -18.492  -6.160    2.603    2.343  -4.525  -1.671  H32  QK1  78  
QK1  H33  H33  H  0  1  N  N  N  -19.108  -1.218   -4.529   -5.027   3.395   0.085  H33  QK1  79  
QK1  H34  H34  H  0  1  N  N  N  -15.821   3.942   -9.469  -10.010  -1.171  -0.271  H34  QK1  80  
QK1  H35  H35  H  0  1  N  N  N  -15.915   2.963  -11.751  -10.592  -1.875  -2.576  H35  QK1  81  
QK1  H36  H36  H  0  1  N  N  N  -17.262   4.074  -12.172   -8.855  -1.512  -2.438  H36  QK1  82  
QK1  H37  H37  H  0  1  N  N  N  -15.632   4.736  -11.812   -9.410  -3.203  -2.468  H37  QK1  83  
QK1  H38  H38  H  0  1  N  N  N  -17.610   5.479   -8.700  -10.975  -3.127   0.909  H38  QK1  84  
QK1  H39  H39  H  0  1  N  N  N  -16.631   6.218  -10.012  -11.830  -2.819  -0.622  H39  QK1  85  
QK1  H40  H40  H  0  1  N  N  N  -18.261   5.556  -10.372  -10.649  -4.146  -0.514  H40  QK1  86  
QK1  H41  H41  H  0  1  N  N  N  -18.606   3.425   -9.828   -8.375  -3.536   0.240  H41  QK1  87  
QK1  H42  H42  H  0  1  N  N  N  -19.969  -1.724    2.177    3.136   1.534   1.136  H42  QK1  88  
QK1  H43  H43  H  0  1  N  N  N  -21.404  -0.998    0.940    0.307   1.053   2.248  H43  QK1  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
QK1  C50  C41  SING  N  N   1  
QK1  C41  C60  SING  N  N   2  
QK1  C41  N2   SING  N  N   3  
QK1  N2   C1   SING  N  N   4  
QK1  C1   N1   DOUB  Y  N   5  
QK1  C1   S1   SING  Y  N   6  
QK1  N1   C2   SING  Y  N   7  
QK1  S1   C40  SING  Y  N   8  
QK1  C2   C3   DOUB  Y  N   9  
QK1  C2   C40  SING  Y  N  10  
QK1  C3   C4   SING  Y  N  11  
QK1  C40  C6   DOUB  Y  N  12  
QK1  C4   C5   DOUB  Y  N  13  
QK1  C6   C5   SING  Y  N  14  
QK1  C5   S8   SING  N  N  15  
QK1  S8   O9   DOUB  N  N  16  
QK1  S8   O10  DOUB  N  N  17  
QK1  S8   N11  SING  N  N  18  
QK1  C12  N11  SING  N  N  19  
QK1  C12  C13  SING  N  N  20  
QK1  N11  C16  SING  N  N  21  
QK1  C16  C17  SING  N  N  22  
QK1  C15  C13  SING  N  N  23  
QK1  C13  C14  SING  N  N  24  
QK1  C32  C07  SING  N  N  25  
QK1  C32  C19  SING  N  N  26  
QK1  C17  O18  SING  N  N  27  
QK1  C17  C19  SING  N  N  28  
QK1  C06  C07  DOUB  Y  N  29  
QK1  C06  C33  SING  Y  N  30  
QK1  C07  C08  SING  Y  N  31  
QK1  C19  N20  SING  N  N  32  
QK1  C33  C35  DOUB  Y  N  33  
QK1  C08  C34  DOUB  Y  N  34  
QK1  C35  C34  SING  Y  N  35  
QK1  C35  F01  SING  N  N  36  
QK1  N20  C21  SING  N  N  37  
QK1  O22  C21  DOUB  N  N  38  
QK1  C21  O23  SING  N  N  39  
QK1  O23  C24  SING  N  N  40  
QK1  C24  C01  SING  N  N  41  
QK1  C24  C31  SING  N  N  42  
QK1  C30  C29  SING  N  N  43  
QK1  C30  C31  SING  N  N  44  
QK1  C29  O28  SING  N  N  45  
QK1  C01  C02  SING  N  N  46  
QK1  O28  C27  SING  N  N  47  
QK1  C31  C27  SING  N  N  48  
QK1  C02  O01  SING  N  N  49  
QK1  C27  O01  SING  N  N  50  
QK1  C14  H1   SING  N  N  51  
QK1  C14  H2   SING  N  N  52  
QK1  C14  H3   SING  N  N  53  
QK1  C15  H4   SING  N  N  54  
QK1  C15  H5   SING  N  N  55  
QK1  C15  H6   SING  N  N  56  
QK1  C16  H7   SING  N  N  57  
QK1  C16  H8   SING  N  N  58  
QK1  C3   H9   SING  N  N  59  
QK1  C6   H10  SING  N  N  60  
QK1  C12  H11  SING  N  N  61  
QK1  C12  H12  SING  N  N  62  
QK1  C13  H13  SING  N  N  63  
QK1  C01  H14  SING  N  N  64  
QK1  C01  H15  SING  N  N  65  
QK1  C02  H16  SING  N  N  66  
QK1  C02  H17  SING  N  N  67  
QK1  C06  H18  SING  N  N  68  
QK1  C08  H19  SING  N  N  69  
QK1  C17  H20  SING  N  N  70  
QK1  C19  H21  SING  N  N  71  
QK1  C24  H22  SING  N  N  72  
QK1  C27  H23  SING  N  N  73  
QK1  C29  H24  SING  N  N  74  
QK1  C29  H25  SING  N  N  75  
QK1  C30  H26  SING  N  N  76  
QK1  C30  H27  SING  N  N  77  
QK1  C31  H28  SING  N  N  78  
QK1  C32  H29  SING  N  N  79  
QK1  C32  H30  SING  N  N  80  
QK1  C33  H31  SING  N  N  81  
QK1  C34  H32  SING  N  N  82  
QK1  C4   H33  SING  N  N  83  
QK1  C41  H34  SING  N  N  84  
QK1  C50  H35  SING  N  N  85  
QK1  C50  H36  SING  N  N  86  
QK1  C50  H37  SING  N  N  87  
QK1  C60  H38  SING  N  N  88  
QK1  C60  H39  SING  N  N  89  
QK1  C60  H40  SING  N  N  90  
QK1  N2   H41  SING  N  N  91  
QK1  N20  H42  SING  N  N  92  
QK1  O18  H43  SING  N  N  93  
#   #
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
QK1  SMILES            ACDLabs               12.01  "CC(C)CN(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccc(cc3)F)S(c4cc5c(cc4)nc(s5)NC(C)C)(=O)=O"  
QK1  InChI             InChI                 1.03   "InChI=1S/C32H43FN4O7S2/c1-19(2)17-37(46(40,41)23-9-10-25-29(16-23)45-31(35-25)34-20(3)4)18-27(38)26(15-21-5-7-22(33)8-6-21)36-32(39)44-28-12-14-43-30-24(28)11-13-42-30/h5-10,16,19-20,24,26-28,30,38H,11-15,17-18H2,1-4H3,(H,34,35)(H,36,39)/t24-,26-,27+,28-,30+/m0/s1"  
QK1  InChIKey          InChI                 1.03   WPVDDEUIEFPGMZ-JMLJTDODSA-N  
QK1  SMILES_CANONICAL  CACTVS                3.385  "CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5nc(NC(C)C)sc5c4"  
QK1  SMILES            CACTVS                3.385  "CC(C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=O)O[CH]2CCO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5nc(NC(C)C)sc5c4"  
QK1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)sc(n5)NC(C)C"  
QK1  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CN(CC(C(Cc1ccc(cc1)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)sc(n5)NC(C)C"  
#   #
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
QK1  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate"  
QK1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(3~{a}~{S},4~{S},7~{a}~{R})-3,3~{a},4,5,6,7~{a}-hexahydro-2~{H}-furo[2,3-b]pyran-4-yl] ~{N}-[(2~{S},3~{R})-1-(4-fluorophenyl)-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-oxidanyl-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
QK1  "Create component"  2019-11-06  RCSB  
QK1  "Initial release"   2020-11-18  RCSB  
##
