data_QAA
#

_chem_comp.id                                   QAA
_chem_comp.name                                 "2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H29 N7 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-09
_chem_comp.pdbx_modified_date                   2020-10-09
_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                       523.586
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QAA
_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       6ULJ
_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
QAA  C10  C1   C  0  1  Y  N  N   -3.314  -42.282  45.776   -3.749  -2.488   0.561  C10  QAA   1  
QAA  N12  N1   N  0  1  N  N  N   -0.957  -41.772  45.304   -6.114  -2.040   0.779  N12  QAA   2  
QAA  C13  C2   C  0  1  N  N  N   -0.597  -40.461  45.767   -7.180  -1.258   0.516  C13  QAA   3  
QAA  C15  C3   C  0  1  Y  N  N   -1.097  -37.922  46.023   -9.574  -0.690   0.449  C15  QAA   4  
QAA  C17  C4   C  0  1  Y  N  N   -1.417  -35.718  46.981  -11.044   0.274  -1.176  C17  QAA   5  
QAA  C20  C5   C  0  1  Y  N  N    0.136  -37.519  45.540   -9.955   0.273   1.365  C20  QAA   6  
QAA  C24  C6   C  0  1  Y  N  N   -9.425  -43.722  42.140    2.731   1.808  -0.128  C24  QAA   7  
QAA  C26  C7   C  0  1  Y  N  N  -10.452  -42.797  40.205    4.388   2.552   1.412  C26  QAA   8  
QAA  C01  C8   C  0  1  N  N  N   -6.166  -44.844  41.739   -0.076   1.118  -2.429  C01  QAA   9  
QAA  C02  C9   C  0  1  N  N  N   -7.603  -45.343  41.694    1.270   0.892  -1.738  C02  QAA  10  
QAA  C04  C10  C  0  1  N  N  N   -8.030  -44.694  44.044    0.420   1.796   0.343  C04  QAA  11  
QAA  C05  C11  C  0  1  N  N  N   -6.604  -45.196  44.133   -0.952   2.048  -0.285  C05  QAA  12  
QAA  C06  C12  C  0  1  N  N  N   -5.775  -44.508  43.121   -1.199   1.019  -1.392  C06  QAA  13  
QAA  C08  C13  C  0  1  Y  N  N   -4.715  -42.738  43.921   -2.414  -0.772  -0.411  C08  QAA  14  
QAA  C09  C14  C  0  1  Y  N  N   -4.569  -42.624  45.309   -2.503  -2.045   0.149  C09  QAA  15  
QAA  C11  C15  C  0  1  Y  N  N   -2.305  -42.104  44.858   -4.837  -1.635   0.385  C11  QAA  16  
QAA  C14  C16  C  0  1  N  N  N   -1.653  -39.316  45.797   -8.570  -1.745   0.838  C14  QAA  17  
QAA  C16  C17  C  0  1  Y  N  N   -1.873  -37.011  46.731  -10.119  -0.690  -0.821  C16  QAA  18  
QAA  C18  C18  C  0  1  Y  N  N   -0.191  -35.324  46.504  -11.425   1.237  -0.261  C18  QAA  19  
QAA  C19  C19  C  0  1  Y  N  N    0.594  -36.222  45.783  -10.880   1.236   1.010  C19  QAA  20  
QAA  C25  C20  C  0  1  Y  N  N   -9.586  -43.703  40.767    3.114   2.685   0.887  C25  QAA  21  
QAA  C27  C21  C  0  1  Y  N  N  -11.139  -41.900  41.030    5.208   1.550   0.894  C27  QAA  22  
QAA  C29  C22  C  0  1  N  N  N  -12.527  -39.772  40.803    7.329   0.479   0.822  C29  QAA  23  
QAA  C30  C23  C  0  1  N  N  N  -13.495  -39.141  39.822    8.759   0.372   1.284  C30  QAA  24  
QAA  C31  C24  C  0  1  Y  N  N  -13.870  -37.683  40.091    9.464  -0.700   0.493  C31  QAA  25  
QAA  C32  C25  C  0  1  Y  N  N  -15.138  -37.408  40.601   10.111  -0.377  -0.685  C32  QAA  26  
QAA  C33  C26  C  0  1  Y  N  N  -15.497  -36.085  40.838   10.758  -1.360  -1.410  C33  QAA  27  
QAA  C34  C27  C  0  1  Y  N  N  -14.579  -35.048  40.556   10.757  -2.666  -0.958  C34  QAA  28  
QAA  C35  C28  C  0  1  Y  N  N  -13.314  -35.327  40.039   10.110  -2.989   0.221  C35  QAA  29  
QAA  C36  C29  C  0  1  Y  N  N  -12.950  -36.648  39.799    9.469  -2.005   0.949  C36  QAA  30  
QAA  N03  N2   N  0  1  N  N  N   -8.498  -44.703  42.662    1.459   1.902  -0.689  N03  QAA  31  
QAA  N22  N3   N  0  1  Y  N  N   -2.505  -42.251  43.535   -4.657  -0.442  -0.157  N22  QAA  32  
QAA  N23  N4   N  0  1  Y  N  N   -3.722  -42.574  43.073   -3.502  -0.029  -0.534  N23  QAA  33  
QAA  N28  N5   N  0  1  N  N  N  -12.019  -41.037  40.380    6.502   1.378   1.392  N28  QAA  34  
QAA  N38  N6   N  0  1  Y  N  N  -10.974  -41.943  42.364    4.761   0.767  -0.074  N38  QAA  35  
QAA  N39  N7   N  0  1  Y  N  N  -10.120  -42.840  42.911    3.580   0.890  -0.561  N39  QAA  36  
QAA  O07  O1   O  0  1  N  N  N   -5.941  -43.089  43.359   -1.214  -0.294  -0.828  O07  QAA  37  
QAA  O21  O2   O  0  1  N  N  N    0.551  -40.317  46.108   -7.021  -0.163   0.019  O21  QAA  38  
QAA  O37  O3   O  0  1  N  N  N  -12.216  -39.223  41.853    6.922  -0.245  -0.062  O37  QAA  39  
QAA  H1   H1   H  0  1  N  N  N   -3.130  -42.158  46.833   -3.873  -3.466   1.001  H1   QAA  40  
QAA  H2   H2   H  0  1  N  N  N   -0.256  -42.485  45.287   -6.234  -2.883   1.243  H2   QAA  41  
QAA  H3   H3   H  0  1  N  N  N   -2.025  -35.029  47.548  -11.470   0.274  -2.169  H3   QAA  42  
QAA  H4   H4   H  0  1  N  N  N    0.745  -38.209  44.974   -9.529   0.272   2.358  H4   QAA  43  
QAA  H5   H5   H  0  1  N  N  N  -10.601  -42.777  39.136    4.736   3.205   2.199  H5   QAA  44  
QAA  H6   H6   H  0  1  N  N  N   -5.499  -45.630  41.356   -0.090   2.107  -2.886  H6   QAA  45  
QAA  H7   H7   H  0  1  N  N  N   -6.075  -43.946  41.110   -0.224   0.359  -3.197  H7   QAA  46  
QAA  H8   H8   H  0  1  N  N  N   -8.000  -45.158  40.685    1.288  -0.102  -1.293  H8   QAA  47  
QAA  H9   H9   H  0  1  N  N  N   -7.598  -46.425  41.894    2.073   0.976  -2.471  H9   QAA  48  
QAA  H10  H10  H  0  1  N  N  N   -8.075  -43.666  44.433    0.604   2.536   1.122  H10  QAA  49  
QAA  H11  H11  H  0  1  N  N  N   -8.679  -45.344  44.649    0.442   0.797   0.779  H11  QAA  50  
QAA  H12  H12  H  0  1  N  N  N   -6.585  -46.280  43.947   -1.725   1.954   0.478  H12  QAA  51  
QAA  H13  H13  H  0  1  N  N  N   -6.204  -44.989  45.137   -0.980   3.052  -0.708  H13  QAA  52  
QAA  H14  H14  H  0  1  N  N  N   -4.721  -44.784  43.273   -2.157   1.221  -1.871  H14  QAA  53  
QAA  H15  H15  H  0  1  N  N  N   -5.397  -42.795  45.982   -1.627  -2.666   0.258  H15  QAA  54  
QAA  H16  H16  H  0  1  N  N  N   -2.183  -39.318  44.833   -8.771  -2.661   0.283  H16  QAA  55  
QAA  H17  H17  H  0  1  N  N  N   -2.365  -39.533  46.607   -8.646  -1.943   1.907  H17  QAA  56  
QAA  H18  H18  H  0  1  N  N  N   -2.845  -37.310  47.093   -9.821  -1.442  -1.537  H18  QAA  57  
QAA  H19  H19  H  0  1  N  N  N    0.164  -34.321  46.687  -12.147   1.990  -0.538  H19  QAA  58  
QAA  H20  H20  H  0  1  N  N  N    1.560  -35.914  45.411  -11.178   1.988   1.726  H20  QAA  59  
QAA  H21  H21  H  0  1  N  N  N   -9.037  -44.393  40.143    2.438   3.444   1.252  H21  QAA  60  
QAA  H22  H22  H  0  1  N  N  N  -14.421  -39.734  39.835    9.262   1.327   1.131  H22  QAA  61  
QAA  H23  H23  H  0  1  N  N  N  -13.041  -39.192  38.821    8.781   0.116   2.343  H23  QAA  62  
QAA  H24  H24  H  0  1  N  N  N  -15.831  -38.210  40.809   10.111   0.644  -1.039  H24  QAA  63  
QAA  H25  H25  H  0  1  N  N  N  -16.473  -35.851  41.236   11.263  -1.108  -2.331  H25  QAA  64  
QAA  H26  H26  H  0  1  N  N  N  -14.862  -34.023  40.744   11.262  -3.434  -1.525  H26  QAA  65  
QAA  H27  H27  H  0  1  N  N  N  -12.623  -34.524  39.827   10.110  -4.009   0.574  H27  QAA  66  
QAA  H28  H28  H  0  1  N  N  N  -11.976  -36.881  39.394    8.963  -2.257   1.869  H28  QAA  67  
QAA  H29  H29  H  0  1  N  N  N  -12.342  -41.350  39.487    6.805   1.904   2.148  H29  QAA  68  
#   #
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
QAA  C36  C35  DOUB  Y  N   1  
QAA  C36  C31  SING  Y  N   2  
QAA  C30  C31  SING  N  N   3  
QAA  C30  C29  SING  N  N   4  
QAA  C35  C34  SING  Y  N   5  
QAA  C31  C32  DOUB  Y  N   6  
QAA  C26  C25  DOUB  Y  N   7  
QAA  C26  C27  SING  Y  N   8  
QAA  N28  C29  SING  N  N   9  
QAA  N28  C27  SING  N  N  10  
QAA  C34  C33  DOUB  Y  N  11  
QAA  C32  C33  SING  Y  N  12  
QAA  C25  C24  SING  Y  N  13  
QAA  C29  O37  DOUB  N  N  14  
QAA  C27  N38  DOUB  Y  N  15  
QAA  C02  C01  SING  N  N  16  
QAA  C02  N03  SING  N  N  17  
QAA  C01  C06  SING  N  N  18  
QAA  C24  N03  SING  N  N  19  
QAA  C24  N39  DOUB  Y  N  20  
QAA  N38  N39  SING  Y  N  21  
QAA  N03  C04  SING  N  N  22  
QAA  N23  N22  DOUB  Y  N  23  
QAA  N23  C08  SING  Y  N  24  
QAA  C06  O07  SING  N  N  25  
QAA  C06  C05  SING  N  N  26  
QAA  O07  C08  SING  N  N  27  
QAA  N22  C11  SING  Y  N  28  
QAA  C08  C09  DOUB  Y  N  29  
QAA  C04  C05  SING  N  N  30  
QAA  C11  N12  SING  N  N  31  
QAA  C11  C10  DOUB  Y  N  32  
QAA  N12  C13  SING  N  N  33  
QAA  C09  C10  SING  Y  N  34  
QAA  C20  C19  DOUB  Y  N  35  
QAA  C20  C15  SING  Y  N  36  
QAA  C13  C14  SING  N  N  37  
QAA  C13  O21  DOUB  N  N  38  
QAA  C19  C18  SING  Y  N  39  
QAA  C14  C15  SING  N  N  40  
QAA  C15  C16  DOUB  Y  N  41  
QAA  C18  C17  DOUB  Y  N  42  
QAA  C16  C17  SING  Y  N  43  
QAA  C10  H1   SING  N  N  44  
QAA  N12  H2   SING  N  N  45  
QAA  C17  H3   SING  N  N  46  
QAA  C20  H4   SING  N  N  47  
QAA  C26  H5   SING  N  N  48  
QAA  C01  H6   SING  N  N  49  
QAA  C01  H7   SING  N  N  50  
QAA  C02  H8   SING  N  N  51  
QAA  C02  H9   SING  N  N  52  
QAA  C04  H10  SING  N  N  53  
QAA  C04  H11  SING  N  N  54  
QAA  C05  H12  SING  N  N  55  
QAA  C05  H13  SING  N  N  56  
QAA  C06  H14  SING  N  N  57  
QAA  C09  H15  SING  N  N  58  
QAA  C14  H16  SING  N  N  59  
QAA  C14  H17  SING  N  N  60  
QAA  C16  H18  SING  N  N  61  
QAA  C18  H19  SING  N  N  62  
QAA  C19  H20  SING  N  N  63  
QAA  C25  H21  SING  N  N  64  
QAA  C30  H22  SING  N  N  65  
QAA  C30  H23  SING  N  N  66  
QAA  C32  H24  SING  N  N  67  
QAA  C33  H25  SING  N  N  68  
QAA  C34  H26  SING  N  N  69  
QAA  C35  H27  SING  N  N  70  
QAA  C36  H28  SING  N  N  71  
QAA  N28  H29  SING  N  N  72  
#   #
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
QAA  SMILES            ACDLabs               12.01  "c1cc(nnc1NC(Cc2ccccc2)=O)OC5CCN(c3nnc(cc3)NC(=O)Cc4ccccc4)CC5"  
QAA  InChI             InChI                 1.03   "InChI=1S/C29H29N7O3/c37-27(19-21-7-3-1-4-8-21)30-24-11-13-26(34-32-24)36-17-15-23(16-18-36)39-29-14-12-25(33-35-29)31-28(38)20-22-9-5-2-6-10-22/h1-14,23H,15-20H2,(H,30,32,37)(H,31,33,38)"  
QAA  InChIKey          InChI                 1.03   IDGBGPKCEIHLHR-UHFFFAOYSA-N  
QAA  SMILES_CANONICAL  CACTVS                3.385  "O=C(Cc1ccccc1)Nc2ccc(OC3CCN(CC3)c4ccc(NC(=O)Cc5ccccc5)nn4)nn2"  
QAA  SMILES            CACTVS                3.385  "O=C(Cc1ccccc1)Nc2ccc(OC3CCN(CC3)c4ccc(NC(=O)Cc5ccccc5)nn4)nn2"  
QAA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CC(=O)Nc2ccc(nn2)N3CCC(CC3)Oc4ccc(nn4)NC(=O)Cc5ccccc5"  
QAA  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CC(=O)Nc2ccc(nn2)N3CCC(CC3)Oc4ccc(nn4)NC(=O)Cc5ccccc5"  
#   #
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
QAA  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide"  
QAA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-phenyl-~{N}-[6-[4-[6-(2-phenylethanoylamino)pyridazin-3-yl]oxypiperidin-1-yl]pyridazin-3-yl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QAA  "Create component"  2019-10-09  RCSB  
QAA  "Initial release"   2020-10-14  RCSB  
##
