data_Q6N
#

_chem_comp.id                                   Q6N
_chem_comp.name                                 "2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C39 H51 N5 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-26
_chem_comp.pdbx_modified_date                   2021-02-05
_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                       685.852
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q6N
_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       6Z4Q
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
Q6N  O5   O1   O  0  1  N  N  N  -26.864   4.169  -12.418  -7.152   0.065  -2.147  O5   Q6N    1  
Q6N  C38  C1   C  0  1  N  N  N  -26.564   3.582  -13.439  -6.051  -0.429  -2.092  C38  Q6N    2  
Q6N  O4   O2   O  0  1  N  N  N  -25.739   2.572  -13.460  -5.253  -0.412  -3.171  O4   Q6N    3  
Q6N  C28  C2   C  0  1  N  N  N  -27.083   3.949  -14.832  -5.571  -1.058  -0.810  C28  Q6N    4  
Q6N  C36  C3   C  0  1  N  N  N  -27.500   2.696  -15.644  -6.411  -0.539   0.359  C36  Q6N    5  
Q6N  C37  C4   C  0  1  N  N  N  -27.939   3.107  -17.057  -5.923  -1.178   1.661  C37  Q6N    6  
Q6N  C31  C5   C  0  1  N  N  N  -29.130   4.058  -16.978  -6.065  -2.698   1.567  C31  Q6N    7  
Q6N  C30  C6   C  0  1  N  N  N  -28.737   5.300  -16.179  -5.225  -3.218   0.398  C30  Q6N    8  
Q6N  C35  C7   C  0  1  N  N  N  -28.680   1.996  -14.957  -7.880  -0.901   0.132  C35  Q6N    9  
Q6N  C33  C8   C  0  1  N  N  N  -29.875   2.945  -14.877  -8.022  -2.421   0.038  C33  Q6N   10  
Q6N  C32  C9   C  0  1  N  N  N  -30.296   3.355  -16.287  -7.534  -3.060   1.340  C32  Q6N   11  
Q6N  C34  C10  C  0  1  N  N  N  -29.485   4.189  -14.082  -7.182  -2.941  -1.131  C34  Q6N   12  
Q6N  C29  C11  C  0  1  N  N  N  -28.306   4.898  -14.763  -5.713  -2.579  -0.904  C29  Q6N   13  
Q6N  N4   N1   N  0  1  N  N  N  -25.933   4.582  -15.480  -4.164  -0.711  -0.592  N4   Q6N   14  
Q6N  C27  C12  C  0  1  N  N  N  -25.396   5.758  -15.128  -3.799   0.581  -0.477  C27  Q6N   15  
Q6N  O3   O3   O  0  1  N  N  N  -25.787   6.452  -14.190  -4.636   1.459  -0.554  O3   Q6N   16  
Q6N  C10  C13  C  0  1  Y  N  N  -24.245   6.179  -15.964  -2.380   0.930  -0.258  C10  Q6N   17  
Q6N  C9   C14  C  0  1  Y  N  N  -23.486   7.353  -15.833  -1.863   2.233  -0.122  C9   Q6N   18  
Q6N  N    N2   N  0  1  Y  N  N  -23.787   5.395  -16.959  -1.381   0.075  -0.152  N    Q6N   19  
Q6N  N1   N3   N  0  1  Y  N  N  -22.707   6.091  -17.458  -0.200   0.799   0.056  N1   Q6N   20  
Q6N  C8   C15  C  0  1  Y  N  N  -22.510   7.273  -16.797  -0.517   2.129   0.066  C8   Q6N   21  
Q6N  C7   C16  C  0  1  Y  N  N  -21.467   8.298  -17.026   0.428   3.251   0.255  C7   Q6N   22  
Q6N  C5   C17  C  0  1  Y  N  N  -20.165   8.142  -16.525   0.438   4.321  -0.647  C5   Q6N   23  
Q6N  O1   O4   O  0  1  N  N  N  -19.985   7.066  -15.700  -0.420   4.334  -1.700  O1   Q6N   24  
Q6N  C6   C18  C  0  1  N  N  N  -18.650   6.711  -15.344  -0.353   5.458  -2.578  C6   Q6N   25  
Q6N  C4   C19  C  0  1  Y  N  N  -19.176   9.061  -16.845   1.326   5.368  -0.462  C4   Q6N   26  
Q6N  C3   C20  C  0  1  Y  N  N  -19.483  10.145  -17.652   2.201   5.357   0.609  C3   Q6N   27  
Q6N  C2   C21  C  0  1  Y  N  N  -20.768  10.333  -18.136   2.198   4.304   1.504  C2   Q6N   28  
Q6N  C1   C22  C  0  1  Y  N  N  -21.761   9.417  -17.820   1.312   3.251   1.339  C1   Q6N   29  
Q6N  O    O5   O  0  1  N  N  N  -23.065   9.524  -18.217   1.311   2.217   2.220  O    Q6N   30  
Q6N  C    C23  C  0  1  N  N  N  -23.432  10.654  -19.002   2.327   2.220   3.224  C    Q6N   31  
Q6N  C11  C24  C  0  1  Y  N  N  -21.934   5.519  -18.515   1.078   0.257   0.218  C11  Q6N   32  
Q6N  C16  C25  C  0  1  Y  N  N  -20.793   4.784  -18.206   2.145   0.764  -0.516  C16  Q6N   33  
Q6N  C15  C26  C  0  1  Y  N  N  -20.049   4.210  -19.223   3.405   0.233  -0.359  C15  Q6N   34  
Q6N  C14  C27  C  0  1  Y  N  N  -20.425   4.362  -20.553   3.612  -0.817   0.540  C14  Q6N   35  
Q6N  C13  C28  C  0  1  Y  N  N  -21.562   5.105  -20.858   2.538  -1.324   1.276  C13  Q6N   36  
Q6N  C12  C29  C  0  1  Y  N  N  -22.326   5.693  -19.851   1.281  -0.784   1.118  C12  Q6N   37  
Q6N  C24  C30  C  0  1  N  N  N  -23.531   6.521  -20.264   0.122  -1.330   1.911  C24  Q6N   38  
Q6N  C26  C31  C  0  1  N  N  N  -24.537   5.697  -21.066  -0.075  -2.809   1.574  C26  Q6N   39  
Q6N  C25  C32  C  0  1  N  N  N  -23.111   7.758  -21.057   0.412  -1.181   3.406  C25  Q6N   40  
Q6N  C17  C33  C  0  1  N  N  N  -19.675   3.586  -21.633   4.963  -1.390   0.711  C17  Q6N   41  
Q6N  O2   O6   O  0  1  N  N  N  -19.562   2.376  -21.696   5.094  -2.571   0.966  O2   Q6N   42  
Q6N  N2   N4   N  0  1  N  N  N  -19.087   4.420  -22.512   6.049  -0.603   0.585  N2   Q6N   43  
Q6N  C18  C34  C  0  1  N  N  N  -19.448   4.405  -23.924   5.890   0.842   0.401  C18  Q6N   44  
Q6N  C19  C35  C  0  1  N  N  N  -18.060   5.381  -22.111   7.390  -1.192   0.631  C19  Q6N   45  
Q6N  C20  C36  C  0  1  N  N  N  -17.734   6.395  -23.195   7.824  -1.582  -0.783  C20  Q6N   46  
Q6N  C21  C37  C  0  1  N  N  N  -16.771   7.478  -22.737   9.224  -2.198  -0.735  C21  Q6N   47  
Q6N  N3   N5   N  0  1  N  N  N  -16.381   8.405  -23.799   9.641  -2.572  -2.093  N3   Q6N   48  
Q6N  C23  C38  C  0  1  N  N  N  -17.441   9.375  -24.059  11.062  -2.945  -2.123  C23  Q6N   49  
Q6N  C22  C39  C  0  1  N  N  N  -15.147   9.100  -23.449   8.801  -3.656  -2.621  C22  Q6N   50  
Q6N  H50  H1   H  0  1  N  N  N  -25.435   2.393  -12.578  -5.603   0.007  -3.970  H50  Q6N   51  
Q6N  H47  H2   H  0  1  N  N  N  -26.648   2.003  -15.710  -6.310   0.544   0.426  H47  Q6N   52  
Q6N  H48  H3   H  0  1  N  N  N  -28.226   2.210  -17.625  -4.877  -0.920   1.823  H48  Q6N   53  
Q6N  H49  H4   H  0  1  N  N  N  -27.104   3.611  -17.566  -6.521  -0.808   2.494  H49  Q6N   54  
Q6N  H39  H5   H  0  1  N  N  N  -29.430   4.355  -17.994  -5.718  -3.154   2.494  H39  Q6N   55  
Q6N  H37  H6   H  0  1  N  N  N  -27.902   5.809  -16.683  -4.179  -2.960   0.560  H37  Q6N   56  
Q6N  H38  H7   H  0  1  N  N  N  -29.598   5.981  -16.118  -5.326  -4.301   0.331  H38  Q6N   57  
Q6N  H45  H8   H  0  1  N  N  N  -28.961   1.104  -15.536  -8.478  -0.531   0.965  H45  Q6N   58  
Q6N  H46  H9   H  0  1  N  N  N  -28.384   1.696  -13.941  -8.227  -0.445  -0.795  H46  Q6N   59  
Q6N  H42  H10  H  0  1  N  N  N  -30.713   2.438  -14.377  -9.068  -2.679  -0.124  H42  Q6N   60  
Q6N  H41  H11  H  0  1  N  N  N  -31.155   4.039  -16.229  -7.635  -4.144   1.273  H41  Q6N   61  
Q6N  H40  H12  H  0  1  N  N  N  -30.578   2.460  -16.861  -8.132  -2.691   2.173  H40  Q6N   62  
Q6N  H43  H13  H  0  1  N  N  N  -30.344   4.875  -14.034  -7.283  -4.024  -1.198  H43  Q6N   63  
Q6N  H44  H14  H  0  1  N  N  N  -29.194   3.894  -13.063  -7.529  -2.485  -2.058  H44  Q6N   64  
Q6N  H36  H15  H  0  1  N  N  N  -28.037   5.798  -14.190  -5.115  -2.949  -1.736  H36  Q6N   65  
Q6N  H35  H16  H  0  1  N  N  N  -25.514   4.097  -16.248  -3.496  -1.412  -0.531  H35  Q6N   66  
Q6N  H9   H17  H  0  1  N  N  N  -23.638   8.152  -15.123  -2.432   3.151  -0.159  H9   Q6N   67  
Q6N  H6   H18  H  0  1  N  N  N  -18.668   5.833  -14.682  -1.089   5.343  -3.374  H6   Q6N   68  
Q6N  H8   H19  H  0  1  N  N  N  -18.079   6.472  -16.254  -0.562   6.370  -2.019  H8   Q6N   69  
Q6N  H7   H20  H  0  1  N  N  N  -18.173   7.554  -14.822   0.645   5.521  -3.013  H7   Q6N   70  
Q6N  H5   H21  H  0  1  N  N  N  -18.172   8.932  -16.467   1.336   6.195  -1.157  H5   Q6N   71  
Q6N  H4   H22  H  0  1  N  N  N  -18.709  10.854  -17.908   2.891   6.177   0.747  H4   Q6N   72  
Q6N  H3   H23  H  0  1  N  N  N  -20.995  11.188  -18.756   2.882   4.306   2.340  H3   Q6N   73  
Q6N  H    H24  H  0  1  N  N  N  -24.504  10.602  -19.242   2.262   1.301   3.808  H    Q6N   74  
Q6N  H2   H25  H  0  1  N  N  N  -23.228  11.575  -18.436   3.306   2.280   2.750  H2   Q6N   75  
Q6N  H1   H26  H  0  1  N  N  N  -22.847  10.659  -19.934   2.187   3.078   3.881  H1   Q6N   76  
Q6N  H12  H27  H  0  1  N  N  N  -20.489   4.662  -17.177   1.985   1.575  -1.211  H12  Q6N   77  
Q6N  H11  H28  H  0  1  N  N  N  -19.166   3.637  -18.980   4.233   0.627  -0.929  H11  Q6N   78  
Q6N  H10  H29  H  0  1  N  N  N  -21.857   5.228  -21.890   2.694  -2.135   1.971  H10  Q6N   79  
Q6N  H28  H30  H  0  1  N  N  N  -24.034   6.865  -19.348  -0.783  -0.777   1.660  H28  Q6N   80  
Q6N  H33  H31  H  0  1  N  N  N  -24.831   4.810  -20.485   0.830  -3.362   1.826  H33  Q6N   81  
Q6N  H32  H32  H  0  1  N  N  N  -25.426   6.309  -21.277  -0.913  -3.204   2.148  H32  Q6N   82  
Q6N  H34  H33  H  0  1  N  N  N  -24.078   5.379  -22.013  -0.281  -2.915   0.509  H34  Q6N   83  
Q6N  H29  H34  H  0  1  N  N  N  -22.387   8.342  -20.470   0.552  -0.127   3.646  H29  Q6N   84  
Q6N  H31  H35  H  0  1  N  N  N  -22.647   7.446  -22.004  -0.426  -1.576   3.980  H31  Q6N   85  
Q6N  H30  H36  H  0  1  N  N  N  -23.996   8.376  -21.268   1.317  -1.735   3.657  H30  Q6N   86  
Q6N  H13  H37  H  0  1  N  N  N  -20.225   3.645  -24.096   5.844   1.070  -0.664  H13  Q6N   87  
Q6N  H15  H38  H  0  1  N  N  N  -19.832   5.394  -24.215   4.969   1.170   0.884  H15  Q6N   88  
Q6N  H14  H39  H  0  1  N  N  N  -18.560   4.165  -24.527   6.739   1.361   0.847  H14  Q6N   89  
Q6N  H17  H40  H  0  1  N  N  N  -17.142   4.828  -21.862   8.092  -0.465   1.039  H17  Q6N   90  
Q6N  H16  H41  H  0  1  N  N  N  -18.415   5.922  -21.222   7.375  -2.079   1.264  H16  Q6N   91  
Q6N  H19  H42  H  0  1  N  N  N  -18.670   6.874  -23.517   7.122  -2.309  -1.191  H19  Q6N   92  
Q6N  H18  H43  H  0  1  N  N  N  -17.282   5.863  -24.046   7.839  -0.695  -1.417  H18  Q6N   93  
Q6N  H21  H44  H  0  1  N  N  N  -15.863   6.994  -22.348   9.927  -1.471  -0.327  H21  Q6N   94  
Q6N  H20  H45  H  0  1  N  N  N  -17.253   8.054  -21.933   9.210  -3.085  -0.102  H20  Q6N   95  
Q6N  H25  H47  H  0  1  N  N  N  -18.368   8.844  -24.322  11.344  -3.218  -3.140  H25  Q6N   96  
Q6N  H27  H48  H  0  1  N  N  N  -17.610   9.983  -23.158  11.666  -2.101  -1.793  H27  Q6N   97  
Q6N  H26  H49  H  0  1  N  N  N  -17.144  10.028  -24.892  11.229  -3.794  -1.460  H26  Q6N   98  
Q6N  H23  H50  H  0  1  N  N  N  -14.353   8.364  -23.255   7.762  -3.327  -2.653  H23  Q6N   99  
Q6N  H22  H51  H  0  1  N  N  N  -14.845   9.753  -24.281   9.131  -3.914  -3.628  H22  Q6N  100  
Q6N  H24  H52  H  0  1  N  N  N  -15.312   9.708  -22.547   8.887  -4.530  -1.976  H24  Q6N  101  
#   #
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
Q6N  C23  N3   SING  N  N    1  
Q6N  C18  N2   SING  N  N    2  
Q6N  N3   C22  SING  N  N    3  
Q6N  N3   C21  SING  N  N    4  
Q6N  C20  C21  SING  N  N    5  
Q6N  C20  C19  SING  N  N    6  
Q6N  N2   C19  SING  N  N    7  
Q6N  N2   C17  SING  N  N    8  
Q6N  O2   C17  DOUB  N  N    9  
Q6N  C17  C14  SING  N  N   10  
Q6N  C26  C24  SING  N  N   11  
Q6N  C25  C24  SING  N  N   12  
Q6N  C13  C14  DOUB  Y  N   13  
Q6N  C13  C12  SING  Y  N   14  
Q6N  C14  C15  SING  Y  N   15  
Q6N  C24  C12  SING  N  N   16  
Q6N  C12  C11  DOUB  Y  N   17  
Q6N  C15  C16  DOUB  Y  N   18  
Q6N  C    O    SING  N  N   19  
Q6N  C11  C16  SING  Y  N   20  
Q6N  C11  N1   SING  N  N   21  
Q6N  O    C1   SING  N  N   22  
Q6N  C2   C1   DOUB  Y  N   23  
Q6N  C2   C3   SING  Y  N   24  
Q6N  C1   C7   SING  Y  N   25  
Q6N  C3   C4   DOUB  Y  N   26  
Q6N  N1   N    SING  Y  N   27  
Q6N  N1   C8   SING  Y  N   28  
Q6N  C37  C31  SING  N  N   29  
Q6N  C37  C36  SING  N  N   30  
Q6N  C7   C8   SING  N  N   31  
Q6N  C7   C5   DOUB  Y  N   32  
Q6N  C31  C32  SING  N  N   33  
Q6N  C31  C30  SING  N  N   34  
Q6N  N    C10  DOUB  Y  N   35  
Q6N  C4   C5   SING  Y  N   36  
Q6N  C8   C9   DOUB  Y  N   37  
Q6N  C5   O1   SING  N  N   38  
Q6N  C32  C33  SING  N  N   39  
Q6N  C30  C29  SING  N  N   40  
Q6N  C10  C9   SING  Y  N   41  
Q6N  C10  C27  SING  N  N   42  
Q6N  O1   C6   SING  N  N   43  
Q6N  C36  C35  SING  N  N   44  
Q6N  C36  C28  SING  N  N   45  
Q6N  N4   C27  SING  N  N   46  
Q6N  N4   C28  SING  N  N   47  
Q6N  C27  O3   DOUB  N  N   48  
Q6N  C35  C33  SING  N  N   49  
Q6N  C33  C34  SING  N  N   50  
Q6N  C28  C29  SING  N  N   51  
Q6N  C28  C38  SING  N  N   52  
Q6N  C29  C34  SING  N  N   53  
Q6N  O4   C38  SING  N  N   54  
Q6N  C38  O5   DOUB  N  N   55  
Q6N  O4   H50  SING  N  N   56  
Q6N  C36  H47  SING  N  N   57  
Q6N  C37  H48  SING  N  N   58  
Q6N  C37  H49  SING  N  N   59  
Q6N  C31  H39  SING  N  N   60  
Q6N  C30  H37  SING  N  N   61  
Q6N  C30  H38  SING  N  N   62  
Q6N  C35  H45  SING  N  N   63  
Q6N  C35  H46  SING  N  N   64  
Q6N  C33  H42  SING  N  N   65  
Q6N  C32  H41  SING  N  N   66  
Q6N  C32  H40  SING  N  N   67  
Q6N  C34  H43  SING  N  N   68  
Q6N  C34  H44  SING  N  N   69  
Q6N  C29  H36  SING  N  N   70  
Q6N  N4   H35  SING  N  N   71  
Q6N  C9   H9   SING  N  N   72  
Q6N  C6   H6   SING  N  N   73  
Q6N  C6   H8   SING  N  N   74  
Q6N  C6   H7   SING  N  N   75  
Q6N  C4   H5   SING  N  N   76  
Q6N  C3   H4   SING  N  N   77  
Q6N  C2   H3   SING  N  N   78  
Q6N  C    H    SING  N  N   79  
Q6N  C    H2   SING  N  N   80  
Q6N  C    H1   SING  N  N   81  
Q6N  C16  H12  SING  N  N   82  
Q6N  C15  H11  SING  N  N   83  
Q6N  C13  H10  SING  N  N   84  
Q6N  C24  H28  SING  N  N   85  
Q6N  C26  H33  SING  N  N   86  
Q6N  C26  H32  SING  N  N   87  
Q6N  C26  H34  SING  N  N   88  
Q6N  C25  H29  SING  N  N   89  
Q6N  C25  H31  SING  N  N   90  
Q6N  C25  H30  SING  N  N   91  
Q6N  C18  H13  SING  N  N   92  
Q6N  C18  H15  SING  N  N   93  
Q6N  C18  H14  SING  N  N   94  
Q6N  C19  H17  SING  N  N   95  
Q6N  C19  H16  SING  N  N   96  
Q6N  C20  H19  SING  N  N   97  
Q6N  C20  H18  SING  N  N   98  
Q6N  C21  H21  SING  N  N   99  
Q6N  C21  H20  SING  N  N  100  
Q6N  C23  H25  SING  N  N  101  
Q6N  C23  H27  SING  N  N  102  
Q6N  C23  H26  SING  N  N  103  
Q6N  C22  H23  SING  N  N  104  
Q6N  C22  H22  SING  N  N  105  
Q6N  C22  H24  SING  N  N  106  
#   #
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
Q6N  InChI             InChI                 1.03   "InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)/t24-,25+,27-,28+,39-"  
Q6N  InChIKey          InChI                 1.03   LWULHXVBLMWCHO-MWKTWYAFSA-N  
Q6N  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O"  
Q6N  SMILES            CACTVS                3.385  "COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O"  
Q6N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C)CCCN(C)C"  
Q6N  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C)CCCN(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          Q6N
_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       "2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q6N  "Create component"  2020-05-26  PDBE  
Q6N  "Initial release"   2021-02-10  RCSB  
##
