data_NQ5
#

_chem_comp.id                                   NQ5
_chem_comp.name                                 "2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H33 N3 O8 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-11
_chem_comp.pdbx_modified_date                   2019-12-27
_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                       535.610
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NQ5
_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       6TNS
_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
NQ5  N1   N1   N  0  1  Y  N  N  -12.468  -29.209  23.699  -5.219  -0.695   0.618  N1   NQ5   1  
NQ5  C4   C1   C  0  1  Y  N  N  -10.286  -30.288  22.343  -2.568   0.029   0.697  C4   NQ5   2  
NQ5  C5   C2   C  0  1  Y  N  N  -10.121  -29.791  23.634  -2.949  -1.271   0.348  C5   NQ5   3  
NQ5  C6   C3   C  0  1  Y  N  N  -11.249  -29.263  24.257  -4.302  -1.595   0.320  C6   NQ5   4  
NQ5  C7   C4   C  0  1  Y  N  N  -12.603  -29.693  22.475  -4.898   0.542   0.954  C7   NQ5   5  
NQ5  C8   C5   C  0  1  N  N  N  -14.804  -28.807  22.385  -7.226   0.960   1.183  C8   NQ5   6  
NQ5  C10  C6   C  0  1  Y  N  N   -8.312  -29.022  25.224  -2.313  -3.583  -0.336  C10  NQ5   7  
NQ5  C13  C7   C  0  1  N  N  N   -4.982  -30.206  26.210   0.762  -5.431  -1.013  C13  NQ5   8  
NQ5  C15  C8   C  0  1  Y  N  N   -6.793  -31.247  24.602   0.380  -2.912  -0.274  C15  NQ5   9  
NQ5  C17  C9   C  0  1  N  N  R   -5.180  -34.245  23.194   3.554  -1.076   0.088  C17  NQ5  10  
NQ5  C20  C10  C  0  1  N  N  N   -3.902  -35.971  24.260   5.573  -1.788   1.161  C20  NQ5  11  
NQ5  C21  C11  C  0  1  N  N  N   -1.566  -33.930  22.109   5.752   1.935   0.622  C21  NQ5  12  
NQ5  C22  C12  C  0  1  N  N  N   -0.710  -34.969  21.335   7.274   2.170   0.628  C22  NQ5  13  
NQ5  C24  C13  C  0  1  Y  N  N   -8.045  -31.111  24.037  -0.573  -1.957   0.041  C24  NQ5  14  
NQ5  O2   O1   O  0  1  N  N  N  -12.165  -32.622  18.852  -0.866   2.081   0.816  O2   NQ5  15  
NQ5  S    S1   S  0  1  N  N  N  -11.482  -32.436  20.096  -1.933   3.006   0.656  S    NQ5  16  
NQ5  O1   O2   O  0  1  N  N  N  -10.062  -32.601  20.151  -1.890   4.287   1.269  O1   NQ5  17  
NQ5  C2   C14  C  0  1  N  N  N  -12.210  -33.507  21.316  -2.390   3.152  -1.094  C2   NQ5  18  
NQ5  C1   C15  C  0  1  N  N  N  -13.742  -33.405  21.331  -1.257   3.835  -1.862  C1   NQ5  19  
NQ5  O    O3   O  0  1  N  N  N  -14.171  -34.037  20.143  -1.617   3.950  -3.240  O    NQ5  20  
NQ5  C    C16  C  0  1  N  N  N  -15.440  -33.569  19.710  -0.622   4.578  -4.050  C    NQ5  21  
NQ5  N    N2   N  0  1  N  N  N  -11.796  -30.908  20.519  -3.231   2.259   1.361  N    NQ5  22  
NQ5  C3   C17  C  0  1  Y  N  N  -11.547  -30.277  21.764  -3.562   0.946   1.005  C3   NQ5  23  
NQ5  O3   O4   O  0  1  N  N  N  -13.763  -29.578  21.792  -5.879   1.432   1.253  O3   NQ5  24  
NQ5  C9   C18  C  0  1  Y  N  N   -8.824  -29.983  24.340  -1.925  -2.290   0.011  C9   NQ5  25  
NQ5  C14  C19  C  0  1  Y  N  N   -6.284  -30.281  25.464  -0.014  -4.194  -0.624  C14  NQ5  26  
NQ5  O4   O5   O  0  1  N  N  N   -5.013  -28.942  26.882  -0.185  -6.310  -1.645  O4   NQ5  27  
NQ5  C12  C20  C  0  1  N  N  N   -6.286  -28.314  26.741  -1.454  -5.981  -1.051  C12  NQ5  28  
NQ5  C11  C21  C  0  1  Y  N  N   -7.040  -29.169  25.779  -1.359  -4.527  -0.649  C11  NQ5  29  
NQ5  O5   O6   O  0  1  N  N  N   -5.989  -32.346  24.395   1.700  -2.589  -0.251  O5   NQ5  30  
NQ5  C16  C22  C  0  1  N  N  N   -6.352  -33.320  23.411   2.034  -1.250   0.119  C16  NQ5  31  
NQ5  O6   O7   O  0  1  N  N  N   -4.987  -35.032  24.370   4.150  -1.905   1.090  O6   NQ5  32  
NQ5  C19  C23  C  0  1  N  N  N   -2.621  -35.260  23.908   5.947  -0.332   1.451  C19  NQ5  33  
NQ5  N2   N3   N  0  1  N  N  N   -2.806  -34.509  22.655   5.369   0.533   0.412  N2   NQ5  34  
NQ5  C18  C24  C  0  1  N  N  N   -3.891  -33.529  22.840   3.907   0.387   0.367  C18  NQ5  35  
NQ5  C23  C25  C  0  1  N  N  N   -1.723  -33.277  20.734   5.736   2.783  -0.663  C23  NQ5  36  
NQ5  O7   O8   O  0  1  N  N  N   -0.593  -34.035  20.235   6.985   3.327  -0.183  O7   NQ5  37  
NQ5  H1   H1   H  0  1  N  N  N   -9.440  -30.679  21.797  -1.526   0.311   0.729  H1   NQ5  38  
NQ5  H2   H2   H  0  1  N  N  N  -11.135  -28.871  25.257  -4.605  -2.596   0.050  H2   NQ5  39  
NQ5  H3   H3   H  0  1  N  N  N  -15.681  -28.802  21.721  -7.439   0.618   0.170  H3   NQ5  40  
NQ5  H4   H4   H  0  1  N  N  N  -15.081  -29.248  23.354  -7.358   0.133   1.881  H4   NQ5  41  
NQ5  H5   H5   H  0  1  N  N  N  -14.454  -27.775  22.538  -7.909   1.768   1.445  H5   NQ5  42  
NQ5  H6   H6   H  0  1  N  N  N   -8.909  -28.159  25.478  -3.361  -3.845  -0.357  H6   NQ5  43  
NQ5  H7   H7   H  0  1  N  N  N   -4.905  -31.028  26.936   1.559  -5.174  -1.709  H7   NQ5  44  
NQ5  H8   H8   H  0  1  N  N  N   -5.431  -34.914  22.357   3.933  -1.362  -0.893  H8   NQ5  45  
NQ5  H9   H9   H  0  1  N  N  N   -4.136  -36.704  23.474   5.951  -2.427   1.960  H9   NQ5  46  
NQ5  H10  H10  H  0  1  N  N  N   -3.775  -36.491  25.221   6.012  -2.095   0.212  H10  NQ5  47  
NQ5  H11  H11  H  0  1  N  N  N   -0.984  -33.328  22.823   5.232   2.398   1.461  H11  NQ5  48  
NQ5  H12  H12  H  0  1  N  N  N   -1.245  -35.897  21.084   7.680   2.411   1.611  H12  NQ5  49  
NQ5  H13  H13  H  0  1  N  N  N    0.246  -35.217  21.820   7.842   1.397   0.110  H13  NQ5  50  
NQ5  H14  H14  H  0  1  N  N  N   -8.423  -31.868  23.366  -0.268  -0.956   0.311  H14  NQ5  51  
NQ5  H15  H15  H  0  1  N  N  N  -11.926  -34.546  21.092  -2.563   2.159  -1.508  H15  NQ5  52  
NQ5  H16  H16  H  0  1  N  N  N  -11.826  -33.228  22.308  -3.299   3.746  -1.183  H16  NQ5  53  
NQ5  H17  H17  H  0  1  N  N  N  -14.058  -32.351  21.342  -1.084   4.828  -1.447  H17  NQ5  54  
NQ5  H18  H18  H  0  1  N  N  N  -14.154  -33.920  22.211  -0.347   3.241  -1.773  H18  NQ5  55  
NQ5  H19  H19  H  0  1  N  N  N  -15.728  -34.090  18.785  -0.971   4.628  -5.082  H19  NQ5  56  
NQ5  H20  H20  H  0  1  N  N  N  -16.189  -33.767  20.490  -0.436   5.587  -3.681  H20  NQ5  57  
NQ5  H21  H21  H  0  1  N  N  N  -15.386  -32.487  19.519   0.301   3.999  -4.006  H21  NQ5  58  
NQ5  H22  H22  H  0  1  N  N  N  -11.300  -30.354  19.851  -3.762   2.731   2.022  H22  NQ5  59  
NQ5  H23  H23  H  0  1  N  N  N   -6.171  -27.295  26.343  -2.256  -6.120  -1.776  H23  NQ5  60  
NQ5  H24  H24  H  0  1  N  N  N   -6.606  -32.816  22.467   1.666  -1.048   1.124  H24  NQ5  61  
NQ5  H25  H25  H  0  1  N  N  N   -7.219  -33.897  23.763   1.575  -0.554  -0.583  H25  NQ5  62  
NQ5  H26  H26  H  0  1  N  N  N   -1.816  -35.998  23.778   5.554  -0.043   2.426  H26  NQ5  63  
NQ5  H27  H27  H  0  1  N  N  N   -2.354  -34.564  24.717   7.032  -0.228   1.451  H27  NQ5  64  
NQ5  H29  H29  H  0  1  N  N  N   -3.623  -32.838  23.653   3.503   1.016  -0.426  H29  NQ5  65  
NQ5  H30  H30  H  0  1  N  N  N   -4.033  -32.962  21.908   3.481   0.688   1.324  H30  NQ5  66  
NQ5  H31  H31  H  0  1  N  N  N   -1.566  -32.188  20.735   5.833   2.199  -1.579  H31  NQ5  67  
NQ5  H32  H32  H  0  1  N  N  N   -2.674  -33.510  20.234   4.923   3.508  -0.704  H32  NQ5  68  
NQ5  H28  H28  H  0  1  N  N  N   -6.805  -28.273  27.710  -1.630  -6.602  -0.173  H28  NQ5  69  
NQ5  H33  H33  H  0  1  N  N  N   -4.133  -30.252  25.512   1.179  -5.905  -0.124  H33  NQ5  70  
#   #
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
NQ5  O2   S    DOUB  N  N   1  
NQ5  C    O    SING  N  N   2  
NQ5  S    O1   DOUB  N  N   3  
NQ5  S    N    SING  N  N   4  
NQ5  S    C2   SING  N  N   5  
NQ5  O    C1   SING  N  N   6  
NQ5  O7   C23  SING  N  N   7  
NQ5  O7   C22  SING  N  N   8  
NQ5  N    C3   SING  N  N   9  
NQ5  C23  C21  SING  N  N  10  
NQ5  C2   C1   SING  N  N  11  
NQ5  C22  C21  SING  N  N  12  
NQ5  C3   C4   DOUB  Y  N  13  
NQ5  C3   C7   SING  Y  N  14  
NQ5  O3   C8   SING  N  N  15  
NQ5  O3   C7   SING  N  N  16  
NQ5  C21  N2   SING  N  N  17  
NQ5  C4   C5   SING  Y  N  18  
NQ5  C7   N1   DOUB  Y  N  19  
NQ5  N2   C18  SING  N  N  20  
NQ5  N2   C19  SING  N  N  21  
NQ5  C18  C17  SING  N  N  22  
NQ5  C17  C16  SING  N  N  23  
NQ5  C17  O6   SING  N  N  24  
NQ5  C16  O5   SING  N  N  25  
NQ5  C5   C6   DOUB  Y  N  26  
NQ5  C5   C9   SING  N  N  27  
NQ5  N1   C6   SING  Y  N  28  
NQ5  C19  C20  SING  N  N  29  
NQ5  C24  C9   SING  Y  N  30  
NQ5  C24  C15  DOUB  Y  N  31  
NQ5  C20  O6   SING  N  N  32  
NQ5  C9   C10  DOUB  Y  N  33  
NQ5  O5   C15  SING  N  N  34  
NQ5  C15  C14  SING  Y  N  35  
NQ5  C10  C11  SING  Y  N  36  
NQ5  C14  C11  DOUB  Y  N  37  
NQ5  C14  C13  SING  N  N  38  
NQ5  C11  C12  SING  N  N  39  
NQ5  C13  O4   SING  N  N  40  
NQ5  C12  O4   SING  N  N  41  
NQ5  C4   H1   SING  N  N  42  
NQ5  C6   H2   SING  N  N  43  
NQ5  C8   H3   SING  N  N  44  
NQ5  C8   H4   SING  N  N  45  
NQ5  C8   H5   SING  N  N  46  
NQ5  C10  H6   SING  N  N  47  
NQ5  C13  H7   SING  N  N  48  
NQ5  C17  H8   SING  N  N  49  
NQ5  C20  H9   SING  N  N  50  
NQ5  C20  H10  SING  N  N  51  
NQ5  C21  H11  SING  N  N  52  
NQ5  C22  H12  SING  N  N  53  
NQ5  C22  H13  SING  N  N  54  
NQ5  C24  H14  SING  N  N  55  
NQ5  C2   H15  SING  N  N  56  
NQ5  C2   H16  SING  N  N  57  
NQ5  C1   H17  SING  N  N  58  
NQ5  C1   H18  SING  N  N  59  
NQ5  C    H19  SING  N  N  60  
NQ5  C    H20  SING  N  N  61  
NQ5  C    H21  SING  N  N  62  
NQ5  N    H22  SING  N  N  63  
NQ5  C12  H23  SING  N  N  64  
NQ5  C16  H24  SING  N  N  65  
NQ5  C16  H25  SING  N  N  66  
NQ5  C19  H26  SING  N  N  67  
NQ5  C19  H27  SING  N  N  68  
NQ5  C18  H29  SING  N  N  69  
NQ5  C18  H30  SING  N  N  70  
NQ5  C23  H31  SING  N  N  71  
NQ5  C23  H32  SING  N  N  72  
NQ5  C12  H28  SING  N  N  73  
NQ5  C13  H33  SING  N  N  74  
#   #
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
NQ5  InChI             InChI                 1.03   "InChI=1S/C25H33N3O8S/c1-31-5-6-37(29,30)27-23-8-18(10-26-25(23)32-2)17-7-19-12-33-16-22(19)24(9-17)36-15-21-11-28(3-4-35-21)20-13-34-14-20/h7-10,20-21,27H,3-6,11-16H2,1-2H3/t21-/m1/s1"  
NQ5  InChIKey          InChI                 1.03   ZWPJBXLFZFLGMV-OAQYLSRUSA-N  
NQ5  SMILES_CANONICAL  CACTVS                3.385  "COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[C@H]4CN(CCO4)C5COC5)c2"  
NQ5  SMILES            CACTVS                3.385  "COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[CH]4CN(CCO4)C5COC5)c2"  
NQ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COCCS(=O)(=O)Nc1cc(cnc1OC)c2cc3c(c(c2)OC[C@H]4CN(CCO4)C5COC5)COC3"  
NQ5  SMILES            "OpenEye OEToolkits"  2.0.7  "COCCS(=O)(=O)Nc1cc(cnc1OC)c2cc3c(c(c2)OCC4CN(CCO4)C5COC5)COC3"  
#
_pdbx_chem_comp_identifier.comp_id          NQ5
_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-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NQ5  "Create component"  2019-12-11  PDBE  
NQ5  "Initial release"   2020-01-01  RCSB  
##
