data_GMQ
#

_chem_comp.id                                   GMQ
_chem_comp.name                                 "6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H34 F N7 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-28
_chem_comp.pdbx_modified_date                   2019-03-15
_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                       639.676
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GMQ
_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       6HRP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
GMQ  C1   C1   C  0  1  N  N  N  21.387   5.658   0.999    2.677   2.340  -1.497  C1   GMQ   1  
GMQ  C2   C2   C  0  1  N  N  N  22.616   6.047   0.391    2.351   1.031  -1.059  C2   GMQ   2  
GMQ  C3   C3   C  0  1  N  N  N  23.614   6.562   1.103    1.266   0.850  -0.251  C3   GMQ   3  
GMQ  C4   C4   C  0  1  N  N  N  23.469   6.690   2.531    0.489   1.962   0.133  C4   GMQ   4  
GMQ  C9   C5   C  0  1  Y  N  N  23.620   5.972  -1.911    4.480  -0.092  -1.140  C9   GMQ   5  
GMQ  C10  C6   C  0  1  Y  N  N  23.316   5.608  -3.269    5.022   0.901  -0.325  C10  GMQ   6  
GMQ  C11  C7   C  0  1  Y  N  N  24.341   5.773  -4.191    6.357   0.868  -0.025  C11  GMQ   7  
GMQ  C12  C8   C  0  1  Y  N  N  25.575   6.241  -3.793    7.137  -0.173  -0.553  C12  GMQ   8  
GMQ  C13  C9   C  0  1  Y  N  N  25.758   6.524  -2.427    6.527  -1.134  -1.362  C13  GMQ   9  
GMQ  C15  C10  C  0  1  N  N  N  26.654   6.360  -4.796    8.580  -0.250  -0.258  C15  GMQ  10  
GMQ  O8   O1   O  0  1  N  N  N  20.436   5.205   0.395    3.640   2.523  -2.224  O8   GMQ  11  
GMQ  C24  C11  C  0  1  Y  N  N  24.564   7.188   3.325   -0.691   1.768   1.012  C24  GMQ  12  
GMQ  C32  C12  C  0  1  Y  N  N  25.048  10.066   8.440   -6.377  -0.032   0.476  C32  GMQ  13  
GMQ  C33  C13  C  0  1  Y  N  N  24.914  11.403   8.020   -6.161  -1.345  -0.001  C33  GMQ  14  
GMQ  C34  C14  C  0  1  N  N  N  24.949  11.734   6.615   -4.798  -1.877   0.004  C34  GMQ  15  
GMQ  C36  C15  C  0  1  Y  N  N  24.917   9.803   9.828   -7.668   0.501   0.483  C36  GMQ  16  
GMQ  C37  C16  C  0  1  Y  N  N  24.749  10.781  10.745   -8.721  -0.264   0.023  C37  GMQ  17  
GMQ  C38  C17  C  0  1  Y  N  N  24.713  12.099  10.349   -8.508  -1.554  -0.445  C38  GMQ  18  
GMQ  C39  C18  C  0  1  Y  N  N  24.752  12.426   8.995   -7.243  -2.098  -0.461  C39  GMQ  19  
GMQ  C44  C19  C  0  1  N  N  N  24.618  13.234  11.368   -9.675  -2.367  -0.941  C44  GMQ  20  
GMQ  N5   N1   N  0  1  N  N  N  22.363   6.296   3.127    0.803   3.170  -0.280  N5   GMQ  21  
GMQ  N6   N2   N  0  1  N  N  N  21.328   5.823   2.383    1.911   3.379  -1.109  N6   GMQ  22  
GMQ  N7   N3   N  0  1  N  N  N  22.586   5.845  -1.009    3.130  -0.058  -1.450  N7   GMQ  23  
GMQ  N14  N4   N  0  1  Y  N  N  24.788   6.376  -1.551    5.239  -1.065  -1.626  N14  GMQ  24  
GMQ  O16  O2   O  0  1  N  N  N  27.691   5.790  -4.582    9.270   0.748  -0.329  O16  GMQ  25  
GMQ  N17  N5   N  0  1  N  N  N  26.443   7.012  -5.939    9.134  -1.429   0.091  N17  GMQ  26  
GMQ  C18  C20  C  0  1  N  N  N  27.557   7.048  -6.946   10.551  -1.514   0.480  C18  GMQ  27  
GMQ  C19  C21  C  0  1  N  N  N  27.526   8.415  -7.640   10.642  -2.269   1.811  C19  GMQ  28  
GMQ  O20  O3   O  0  1  N  N  N  26.207   8.647  -8.181    9.939  -3.508   1.698  O20  GMQ  29  
GMQ  C21  C22  C  0  1  N  N  N  25.319   8.999  -7.104    8.539  -3.366   1.443  C21  GMQ  30  
GMQ  C22  C23  C  0  1  N  N  N  25.171   7.722  -6.270    8.339  -2.667   0.098  C22  GMQ  31  
GMQ  C23  C24  C  0  1  N  N  N  20.058   5.559   3.091    2.241   4.735  -1.556  C23  GMQ  32  
GMQ  C25  C25  C  0  1  Y  N  N  25.839   6.707   3.072   -0.700   2.304   2.298  C25  GMQ  33  
GMQ  C26  C26  C  0  1  Y  N  N  26.941   7.151   3.765   -1.799   2.123   3.115  C26  GMQ  34  
GMQ  C27  C27  C  0  1  Y  N  N  26.692   8.078   4.792   -2.892   1.411   2.660  C27  GMQ  35  
GMQ  C28  C28  C  0  1  Y  N  N  25.453   8.510   5.045   -2.892   0.873   1.378  C28  GMQ  36  
GMQ  C29  C29  C  0  1  Y  N  N  24.324   8.137   4.355   -1.794   1.055   0.550  C29  GMQ  37  
GMQ  N30  N6   N  0  1  N  N  N  25.335   9.460   6.134   -4.001   0.152   0.921  N30  GMQ  38  
GMQ  C31  C30  C  0  1  N  N  N  25.256   8.987   7.423   -5.220   0.730   0.957  C31  GMQ  39  
GMQ  N35  N7   N  0  1  N  N  N  25.166  10.812   5.707   -3.817  -1.144   0.440  N35  GMQ  40  
GMQ  C40  C31  C  0  1  N  N  N  23.069   8.819   4.641   -1.793   0.479  -0.842  C40  GMQ  41  
GMQ  O41  O4   O  0  1  N  N  N  22.518   8.360   5.881   -1.350  -0.879  -0.795  O41  GMQ  42  
GMQ  O42  O5   O  0  1  N  N  N  25.395   7.790   7.691   -5.356   1.864   1.381  O42  GMQ  43  
GMQ  F43  F1   F  0  1  N  N  N  24.911   8.487  10.249   -7.885   1.755   0.937  F43  GMQ  44  
GMQ  C45  C32  C  0  1  N  N  N  24.596  12.680  12.792  -10.959  -1.544  -0.819  C45  GMQ  45  
GMQ  C46  C33  C  0  1  N  N  N  25.916  14.089  11.234   -9.448  -2.744  -2.406  C46  GMQ  46  
GMQ  C47  C34  C  0  1  N  N  N  23.433  14.127  11.071   -9.804  -3.640  -0.101  C47  GMQ  47  
GMQ  H1   H1   H  0  1  N  N  N  24.524   6.881   0.616    1.003  -0.140   0.091  H1   GMQ  48  
GMQ  H2   H2   H  0  1  N  N  N  22.346   5.228  -3.555    4.395   1.689   0.065  H2   GMQ  49  
GMQ  H3   H3   H  0  1  N  N  N  24.170   5.532  -5.230    6.801   1.626   0.604  H3   GMQ  50  
GMQ  H4   H4   H  0  1  N  N  N  26.722   6.873  -2.088    7.116  -1.939  -1.774  H4   GMQ  51  
GMQ  H5   H5   H  0  1  N  N  N  24.794  12.757   6.306   -4.607  -2.877  -0.355  H5   GMQ  52  
GMQ  H6   H6   H  0  1  N  N  N  24.643  10.529  11.790   -9.721   0.145   0.028  H6   GMQ  53  
GMQ  H7   H7   H  0  1  N  N  N  24.659  13.457   8.686   -7.089  -3.102  -0.828  H7   GMQ  54  
GMQ  H8   H8   H  0  1  N  N  N  21.703   5.576  -1.393    2.727  -0.792  -1.939  H8   GMQ  55  
GMQ  H9   H9   H  0  1  N  N  N  27.415   6.249  -7.689   11.111  -2.051  -0.285  H9   GMQ  56  
GMQ  H10  H10  H  0  1  N  N  N  28.523   6.909  -6.439   10.960  -0.510   0.598  H10  GMQ  57  
GMQ  H11  H11  H  0  1  N  N  N  28.265   8.430  -8.455   11.688  -2.463   2.049  H11  GMQ  58  
GMQ  H12  H12  H  0  1  N  N  N  27.768   9.203  -6.911   10.195  -1.666   2.602  H12  GMQ  59  
GMQ  H13  H13  H  0  1  N  N  N  25.751   9.808  -6.497    8.073  -4.351   1.415  H13  GMQ  60  
GMQ  H14  H14  H  0  1  N  N  N  24.343   9.318  -7.498    8.084  -2.769   2.233  H14  GMQ  61  
GMQ  H15  H15  H  0  1  N  N  N  24.679   7.992  -5.324    7.285  -2.428  -0.038  H15  GMQ  62  
GMQ  H16  H16  H  0  1  N  N  N  24.531   7.025  -6.831    8.677  -3.318  -0.708  H16  GMQ  63  
GMQ  H17  H17  H  0  1  N  N  N  20.174   5.804   4.157    1.728   4.943  -2.495  H17  GMQ  64  
GMQ  H18  H18  H  0  1  N  N  N  19.260   6.180   2.657    1.922   5.454  -0.801  H18  GMQ  65  
GMQ  H19  H19  H  0  1  N  N  N  19.794   4.496   2.986    3.318   4.817  -1.704  H19  GMQ  66  
GMQ  H20  H20  H  0  1  N  N  N  25.972   5.958   2.305    0.153   2.861   2.657  H20  GMQ  67  
GMQ  H21  H21  H  0  1  N  N  N  27.939   6.808   3.534   -1.804   2.538   4.111  H21  GMQ  68  
GMQ  H22  H22  H  0  1  N  N  N  27.515   8.447   5.386   -3.749   1.272   3.302  H22  GMQ  69  
GMQ  H23  H23  H  0  1  N  N  N  23.252   9.902   4.705   -2.803   0.518  -1.252  H23  GMQ  70  
GMQ  H24  H24  H  0  1  N  N  N  22.354   8.616   3.830   -1.122   1.058  -1.475  H24  GMQ  71  
GMQ  H25  H25  H  0  1  N  N  N  21.701   8.814   6.052   -1.325  -1.315  -1.658  H25  GMQ  72  
GMQ  H26  H26  H  0  1  N  N  N  24.527  13.512  13.509  -10.868  -0.638  -1.418  H26  GMQ  73  
GMQ  H27  H27  H  0  1  N  N  N  23.726  12.018  12.914  -11.804  -2.133  -1.178  H27  GMQ  74  
GMQ  H28  H28  H  0  1  N  N  N  25.519  12.111  12.978  -11.121  -1.276   0.225  H28  GMQ  75  
GMQ  H29  H29  H  0  1  N  N  N  25.885  14.920  11.955   -8.533  -3.331  -2.493  H29  GMQ  76  
GMQ  H30  H30  H  0  1  N  N  N  26.793  13.458  11.440  -10.292  -3.333  -2.765  H30  GMQ  77  
GMQ  H31  H31  H  0  1  N  N  N  25.986  14.492  10.213   -9.357  -1.838  -3.005  H31  GMQ  78  
GMQ  H32  H32  H  0  1  N  N  N  23.386  14.935  11.816   -9.965  -3.371   0.943  H32  GMQ  79  
GMQ  H33  H33  H  0  1  N  N  N  23.544  14.561  10.066  -10.648  -4.228  -0.460  H33  GMQ  80  
GMQ  H34  H34  H  0  1  N  N  N  22.507  13.534  11.114   -8.889  -4.226  -0.188  H34  GMQ  81  
#   #
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
GMQ  O20  C19  SING  N  N   1  
GMQ  O20  C21  SING  N  N   2  
GMQ  C19  C18  SING  N  N   3  
GMQ  C21  C22  SING  N  N   4  
GMQ  C18  N17  SING  N  N   5  
GMQ  C22  N17  SING  N  N   6  
GMQ  N17  C15  SING  N  N   7  
GMQ  C15  O16  DOUB  N  N   8  
GMQ  C15  C12  SING  N  N   9  
GMQ  C11  C12  DOUB  Y  N  10  
GMQ  C11  C10  SING  Y  N  11  
GMQ  C12  C13  SING  Y  N  12  
GMQ  C10  C9   DOUB  Y  N  13  
GMQ  C13  N14  DOUB  Y  N  14  
GMQ  C9   N14  SING  Y  N  15  
GMQ  C9   N7   SING  N  N  16  
GMQ  N7   C2   SING  N  N  17  
GMQ  C2   C1   SING  N  N  18  
GMQ  C2   C3   DOUB  N  N  19  
GMQ  O8   C1   DOUB  N  N  20  
GMQ  C1   N6   SING  N  N  21  
GMQ  C3   C4   SING  N  N  22  
GMQ  N6   C23  SING  N  N  23  
GMQ  N6   N5   SING  N  N  24  
GMQ  C4   N5   DOUB  N  N  25  
GMQ  C4   C24  SING  N  N  26  
GMQ  C25  C24  DOUB  Y  N  27  
GMQ  C25  C26  SING  Y  N  28  
GMQ  C24  C29  SING  Y  N  29  
GMQ  C26  C27  DOUB  Y  N  30  
GMQ  C29  C40  SING  N  N  31  
GMQ  C29  C28  DOUB  Y  N  32  
GMQ  C40  O41  SING  N  N  33  
GMQ  C27  C28  SING  Y  N  34  
GMQ  C28  N30  SING  N  N  35  
GMQ  N35  N30  SING  N  N  36  
GMQ  N35  C34  DOUB  N  N  37  
GMQ  N30  C31  SING  N  N  38  
GMQ  C34  C33  SING  N  N  39  
GMQ  C31  O42  DOUB  N  N  40  
GMQ  C31  C32  SING  N  N  41  
GMQ  C33  C32  DOUB  Y  N  42  
GMQ  C33  C39  SING  Y  N  43  
GMQ  C32  C36  SING  Y  N  44  
GMQ  C39  C38  DOUB  Y  N  45  
GMQ  C36  F43  SING  N  N  46  
GMQ  C36  C37  DOUB  Y  N  47  
GMQ  C38  C37  SING  Y  N  48  
GMQ  C38  C44  SING  N  N  49  
GMQ  C47  C44  SING  N  N  50  
GMQ  C46  C44  SING  N  N  51  
GMQ  C44  C45  SING  N  N  52  
GMQ  C3   H1   SING  N  N  53  
GMQ  C10  H2   SING  N  N  54  
GMQ  C11  H3   SING  N  N  55  
GMQ  C13  H4   SING  N  N  56  
GMQ  C34  H5   SING  N  N  57  
GMQ  C37  H6   SING  N  N  58  
GMQ  C39  H7   SING  N  N  59  
GMQ  N7   H8   SING  N  N  60  
GMQ  C18  H9   SING  N  N  61  
GMQ  C18  H10  SING  N  N  62  
GMQ  C19  H11  SING  N  N  63  
GMQ  C19  H12  SING  N  N  64  
GMQ  C21  H13  SING  N  N  65  
GMQ  C21  H14  SING  N  N  66  
GMQ  C22  H15  SING  N  N  67  
GMQ  C22  H16  SING  N  N  68  
GMQ  C23  H17  SING  N  N  69  
GMQ  C23  H18  SING  N  N  70  
GMQ  C23  H19  SING  N  N  71  
GMQ  C25  H20  SING  N  N  72  
GMQ  C26  H21  SING  N  N  73  
GMQ  C27  H22  SING  N  N  74  
GMQ  C40  H23  SING  N  N  75  
GMQ  C40  H24  SING  N  N  76  
GMQ  O41  H25  SING  N  N  77  
GMQ  C45  H26  SING  N  N  78  
GMQ  C45  H27  SING  N  N  79  
GMQ  C45  H28  SING  N  N  80  
GMQ  C46  H29  SING  N  N  81  
GMQ  C46  H30  SING  N  N  82  
GMQ  C46  H31  SING  N  N  83  
GMQ  C47  H32  SING  N  N  84  
GMQ  C47  H33  SING  N  N  85  
GMQ  C47  H34  SING  N  N  86  
#   #
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
GMQ  InChI             InChI                 1.03   "InChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38)"  
GMQ  InChIKey          InChI                 1.03   GLLQSOROVXWYRC-UHFFFAOYSA-N  
GMQ  SMILES_CANONICAL  CACTVS                3.385  "CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO"  
GMQ  SMILES            CACTVS                3.385  "CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO"  
GMQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc(c3CO)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6)C"  
GMQ  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc(c3CO)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6)C"  
#
_pdbx_chem_comp_identifier.comp_id          GMQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GMQ  "Create component"  2018-09-28  EBI   
GMQ  "Initial release"   2019-03-20  RCSB  
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