data_NQY
#

_chem_comp.id                                   NQY
_chem_comp.name                                 "3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H34 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-24
_chem_comp.pdbx_modified_date                   2020-05-22
_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                       478.587
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NQY
_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       6P39
_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
NQY  C4   C1   C  0  1  Y  N  N  53.150  -33.435   -8.815  -5.156  -1.464   0.677  C4   NQY   1  
NQY  C14  C2   C  0  1  N  N  N  63.177  -27.526  -13.272   6.968   1.594  -0.987  C14  NQY   2  
NQY  C5   C3   C  0  1  Y  N  N  54.234  -32.596   -8.841  -4.142  -2.410   0.685  C5   NQY   3  
NQY  C6   C4   C  0  1  Y  N  N  54.613  -31.940   -7.639  -2.836  -2.002   0.444  C6   NQY   4  
NQY  C11  C5   C  0  1  N  N  N  59.622  -29.591  -11.387   3.556  -1.263  -0.007  C11  NQY   5  
NQY  C7   C6   C  0  1  Y  N  N  56.669  -30.773   -8.547  -0.486  -2.533   0.333  C7   NQY   6  
NQY  C8   C7   C  0  1  Y  N  N  57.077  -31.667   -9.538  -0.084  -1.330   0.902  C8   NQY   7  
NQY  C9   C8   C  0  1  Y  N  N  58.033  -31.283  -10.453   1.225  -0.916   0.793  C9   NQY   8  
NQY  C10  C9   C  0  1  Y  N  N  58.579  -30.008  -10.402   2.153  -1.706   0.110  C10  NQY   9  
NQY  C12  C10  C  0  1  N  N  N  61.396  -27.860  -11.566   5.335   0.344   0.428  C12  NQY  10  
NQY  C13  C11  C  0  1  N  N  N  61.754  -27.997  -13.038   5.528   1.084  -0.898  C13  NQY  11  
NQY  N1   N1   N  0  1  N  N  N  51.330  -34.461   -7.539  -5.821   0.848   0.394  N1   NQY  12  
NQY  N2   N2   N  0  1  N  N  N  55.685  -31.079   -7.579  -1.812  -2.945   0.440  N2   NQY  13  
NQY  C3   C12  C  0  1  Y  N  N  52.459  -33.608   -7.620  -4.826  -0.141   0.426  C3   NQY  14  
NQY  N3   N3   N  0  1  N  N  N  60.024  -28.293  -11.293   3.942  -0.096   0.545  N3   NQY  15  
NQY  C1   C13  C  0  1  N  N  N  50.673  -34.721   -6.353  -5.518   2.060  -0.119  C1   NQY  16  
NQY  C15  C14  C  0  1  N  N  N  64.743  -25.705  -13.079   8.568   3.110   0.014  C15  NQY  17  
NQY  C16  C15  C  0  1  N  N  N  63.027  -25.982  -11.412   7.108   1.792   1.424  C16  NQY  18  
NQY  C17  C16  C  0  1  N  N  N  61.605  -26.420  -11.123   5.672   1.288   1.585  C17  NQY  19  
NQY  C18  C17  C  0  1  Y  N  N  58.170  -29.119   -9.413   1.751  -2.917  -0.462  C18  NQY  20  
NQY  C19  C18  C  0  1  Y  N  N  57.216  -29.487   -8.491   0.438  -3.327  -0.351  C19  NQY  21  
NQY  C2   C19  C  0  1  N  N  N  50.833  -35.111   -8.765  -7.164   0.570   0.908  C2   NQY  22  
NQY  C20  C20  C  0  1  N  N  N  57.370  -27.372   -7.385   1.039  -5.262  -1.596  C20  NQY  23  
NQY  C21  C21  C  0  1  Y  N  N  52.889  -32.922   -6.482  -3.491   0.208   0.214  C21  NQY  24  
NQY  C22  C22  C  0  1  N  N  R  51.179  -34.068   -5.084  -4.164   2.277  -0.740  C22  NQY  25  
NQY  C23  C23  C  0  1  N  N  N  51.674  -35.122   -4.090  -3.818   3.767  -0.734  C23  NQY  26  
NQY  C24  C24  C  0  1  N  N  N  52.770  -34.570   -3.189  -2.445   3.964  -1.384  C24  NQY  27  
NQY  C25  C25  C  0  1  N  N  N  52.498  -33.116   -2.840  -1.403   3.134  -0.631  C25  NQY  28  
NQY  C26  C26  C  0  1  N  N  N  52.589  -32.273   -4.094  -1.825   1.661  -0.634  C26  NQY  29  
NQY  N4   N4   N  0  1  N  N  N  63.359  -26.136  -12.834   7.241   2.494   0.141  N4   NQY  30  
NQY  N5   N5   N  0  1  Y  N  N  53.950  -32.101   -6.505  -2.551  -0.729   0.217  N5   NQY  31  
NQY  N6   N6   N  0  1  N  N  N  52.236  -33.066   -5.271  -3.142   1.534   0.000  N6   NQY  32  
NQY  O1   O1   O  0  1  N  N  N  49.711  -35.469   -6.303  -6.327   2.963  -0.080  O1   NQY  33  
NQY  O2   O2   O  0  1  N  N  N  60.113  -30.404  -12.170   4.363  -1.951  -0.602  O2   NQY  34  
NQY  O3   O3   O  0  1  N  N  N  56.770  -28.658   -7.499   0.042  -4.501  -0.912  O3   NQY  35  
NQY  H1   H1   H  0  1  N  N  N  52.837  -33.954   -9.709  -6.181  -1.752   0.859  H1   NQY  36  
NQY  H2   H2   H  0  1  N  N  N  63.865  -28.172  -12.708   7.656   0.748  -0.952  H2   NQY  37  
NQY  H3   H3   H  0  1  N  N  N  63.405  -27.596  -14.346   7.105   2.134  -1.924  H3   NQY  38  
NQY  H4   H4   H  0  1  N  N  N  54.787  -32.437   -9.755  -4.365  -3.449   0.875  H4   NQY  39  
NQY  H5   H5   H  0  1  N  N  N  56.645  -32.656   -9.587  -0.801  -0.719   1.431  H5   NQY  40  
NQY  H6   H6   H  0  1  N  N  N  58.359  -31.977  -11.213   1.534   0.019   1.236  H6   NQY  41  
NQY  H7   H7   H  0  1  N  N  N  62.086  -28.494  -10.990   5.995  -0.523   0.462  H7   NQY  42  
NQY  H8   H8   H  0  1  N  N  N  61.065  -27.386  -13.639   4.840   1.928  -0.947  H8   NQY  43  
NQY  H9   H9   H  0  1  N  N  N  61.665  -29.052  -13.338   5.331   0.404  -1.727  H9   NQY  44  
NQY  H10  H10  H  0  1  N  N  N  55.784  -30.592   -6.711  -2.023  -3.890   0.512  H10  NQY  45  
NQY  H11  H11  H  0  1  N  N  N  59.351  -27.604  -11.025   3.298   0.453   1.019  H11  NQY  46  
NQY  H12  H12  H  0  1  N  N  N  64.867  -24.664  -12.747   8.614   3.685  -0.911  H12  NQY  47  
NQY  H13  H13  H  0  1  N  N  N  65.433  -26.353  -12.519   8.745   3.772   0.862  H13  NQY  48  
NQY  H14  H14  H  0  1  N  N  N  64.964  -25.776  -14.154   9.331   2.332  -0.004  H14  NQY  49  
NQY  H15  H15  H  0  1  N  N  N  63.718  -26.595  -10.815   7.346   2.476   2.239  H15  NQY  50  
NQY  H16  H16  H  0  1  N  N  N  63.139  -24.924  -11.131   7.794   0.946   1.448  H16  NQY  51  
NQY  H17  H17  H  0  1  N  N  N  60.907  -25.768  -11.668   4.986   2.135   1.575  H17  NQY  52  
NQY  H18  H18  H  0  1  N  N  N  61.413  -26.341  -10.043   5.577   0.754   2.530  H18  NQY  53  
NQY  H19  H19  H  0  1  N  N  N  58.605  -28.131   -9.368   2.466  -3.529  -0.991  H19  NQY  54  
NQY  H20  H20  H  0  1  N  N  N  49.958  -35.733   -8.522  -7.787   1.457   0.795  H20  NQY  55  
NQY  H21  H21  H  0  1  N  N  N  50.544  -34.342   -9.496  -7.604  -0.256   0.348  H21  NQY  56  
NQY  H22  H22  H  0  1  N  N  N  51.625  -35.744   -9.191  -7.102   0.301   1.962  H22  NQY  57  
NQY  H23  H23  H  0  1  N  N  N  56.910  -26.825   -6.548   0.592  -6.172  -1.995  H23  NQY  58  
NQY  H24  H24  H  0  1  N  N  N  58.448  -27.486   -7.200   1.450  -4.670  -2.414  H24  NQY  59  
NQY  H25  H25  H  0  1  N  N  N  57.215  -26.811   -8.319   1.837  -5.523  -0.901  H25  NQY  60  
NQY  H26  H26  H  0  1  N  N  N  50.321  -33.564   -4.615  -4.178   1.916  -1.768  H26  NQY  61  
NQY  H27  H27  H  0  1  N  N  N  50.829  -35.449   -3.466  -4.571   4.319  -1.297  H27  NQY  62  
NQY  H28  H28  H  0  1  N  N  N  52.071  -35.982   -4.649  -3.790   4.131   0.294  H28  NQY  63  
NQY  H29  H29  H  0  1  N  N  N  52.808  -35.162   -2.263  -2.486   3.640  -2.424  H29  NQY  64  
NQY  H30  H30  H  0  1  N  N  N  53.736  -34.641   -3.710  -2.170   5.018  -1.342  H30  NQY  65  
NQY  H31  H31  H  0  1  N  N  N  53.243  -32.768   -2.109  -0.435   3.235  -1.120  H31  NQY  66  
NQY  H32  H32  H  0  1  N  N  N  51.490  -33.024   -2.408  -1.330   3.489   0.397  H32  NQY  67  
NQY  H33  H33  H  0  1  N  N  N  53.617  -31.899   -4.205  -1.879   1.300  -1.661  H33  NQY  68  
NQY  H34  H34  H  0  1  N  N  N  51.896  -31.423   -4.010  -1.095   1.072  -0.079  H34  NQY  69  
#   #
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
NQY  C14  C13  SING  N  N   1  
NQY  C14  N4   SING  N  N   2  
NQY  C15  N4   SING  N  N   3  
NQY  C13  C12  SING  N  N   4  
NQY  N4   C16  SING  N  N   5  
NQY  O2   C11  DOUB  N  N   6  
NQY  C12  N3   SING  N  N   7  
NQY  C12  C17  SING  N  N   8  
NQY  C16  C17  SING  N  N   9  
NQY  C11  N3   SING  N  N  10  
NQY  C11  C10  SING  N  N  11  
NQY  C9   C10  DOUB  Y  N  12  
NQY  C9   C8   SING  Y  N  13  
NQY  C10  C18  SING  Y  N  14  
NQY  C8   C7   DOUB  Y  N  15  
NQY  C18  C19  DOUB  Y  N  16  
NQY  C5   C4   DOUB  Y  N  17  
NQY  C5   C6   SING  Y  N  18  
NQY  C4   C3   SING  Y  N  19  
NQY  C2   N1   SING  N  N  20  
NQY  C7   C19  SING  Y  N  21  
NQY  C7   N2   SING  N  N  22  
NQY  C19  O3   SING  N  N  23  
NQY  C6   N2   SING  N  N  24  
NQY  C6   N5   DOUB  Y  N  25  
NQY  C3   N1   SING  N  N  26  
NQY  C3   C21  DOUB  Y  N  27  
NQY  N1   C1   SING  N  N  28  
NQY  O3   C20  SING  N  N  29  
NQY  N5   C21  SING  Y  N  30  
NQY  C21  N6   SING  N  N  31  
NQY  C1   O1   DOUB  N  N  32  
NQY  C1   C22  SING  N  N  33  
NQY  N6   C22  SING  N  N  34  
NQY  N6   C26  SING  N  N  35  
NQY  C22  C23  SING  N  N  36  
NQY  C26  C25  SING  N  N  37  
NQY  C23  C24  SING  N  N  38  
NQY  C24  C25  SING  N  N  39  
NQY  C4   H1   SING  N  N  40  
NQY  C14  H2   SING  N  N  41  
NQY  C14  H3   SING  N  N  42  
NQY  C5   H4   SING  N  N  43  
NQY  C8   H5   SING  N  N  44  
NQY  C9   H6   SING  N  N  45  
NQY  C12  H7   SING  N  N  46  
NQY  C13  H8   SING  N  N  47  
NQY  C13  H9   SING  N  N  48  
NQY  N2   H10  SING  N  N  49  
NQY  N3   H11  SING  N  N  50  
NQY  C15  H12  SING  N  N  51  
NQY  C15  H13  SING  N  N  52  
NQY  C15  H14  SING  N  N  53  
NQY  C16  H15  SING  N  N  54  
NQY  C16  H16  SING  N  N  55  
NQY  C17  H17  SING  N  N  56  
NQY  C17  H18  SING  N  N  57  
NQY  C18  H19  SING  N  N  58  
NQY  C2   H20  SING  N  N  59  
NQY  C2   H21  SING  N  N  60  
NQY  C2   H22  SING  N  N  61  
NQY  C20  H23  SING  N  N  62  
NQY  C20  H24  SING  N  N  63  
NQY  C20  H25  SING  N  N  64  
NQY  C22  H26  SING  N  N  65  
NQY  C23  H27  SING  N  N  66  
NQY  C23  H28  SING  N  N  67  
NQY  C24  H29  SING  N  N  68  
NQY  C24  H30  SING  N  N  69  
NQY  C25  H31  SING  N  N  70  
NQY  C25  H32  SING  N  N  71  
NQY  C26  H33  SING  N  N  72  
NQY  C26  H34  SING  N  N  73  
#   #
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
NQY  SMILES            ACDLabs               12.01  "c2c1N(C(=O)C5CCCCN5c1nc(c2)Nc4c(cc(C(NC3CCN(CC3)C)=O)cc4)OC)C"  
NQY  InChI             InChI                 1.03   "InChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1"  
NQY  InChIKey          InChI                 1.03   AVGGLPRMVXANOV-OAQYLSRUSA-N  
NQY  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(ccc1Nc2ccc3N(C)C(=O)[C@H]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5"  
NQY  SMILES            CACTVS                3.385  "COc1cc(ccc1Nc2ccc3N(C)C(=O)[CH]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5"  
NQY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCC[C@@H]5C(=O)N4C"  
NQY  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCCC5C(=O)N4C"  
#   #
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
NQY  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide"  
NQY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-methoxy-4-[[(10~{R})-8-methyl-9-oxidanylidene-1,3,8-triazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-4-yl]amino]-~{N}-(1-methylpiperidin-4-yl)benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NQY  "Create component"  2019-05-24  RCSB  
NQY  "Initial release"   2020-05-27  RCSB  
##
