data_MWH
# 
_chem_comp.id                                    MWH 
_chem_comp.name                                  "4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H39 Cl N6 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-05 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        807.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MWH 
_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        8HTR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
MWH N1  N1  N  1  1 N N N N N N -11.009 18.488 68.796 -6.423  -3.583 -0.975 N1  MWH 1  
MWH N3  N2  N  0  1 N N N N N N -15.973 18.982 71.489 -2.084  -2.126 2.675  N3  MWH 2  
MWH C4  C1  C  0  1 Y N N N N N -13.082 20.704 71.704 -5.237  -0.683 1.896  C4  MWH 3  
MWH C5  C2  C  0  1 Y N N N N N -11.714 20.617 71.809 -6.119  -0.333 0.893  C5  MWH 4  
MWH C6  C3  C  0  1 Y N N N N N -10.960 19.895 70.873 -6.509  -1.278 -0.047 C6  MWH 5  
MWH C7  C4  C  0  1 N N N N N N -8.921  20.214 72.196 -7.821  0.467  -1.220 C7  MWH 6  
MWH C8  C5  C  0  1 N N N N N N -7.437  20.465 71.948 -8.793  0.578  -2.397 C8  MWH 7  
MWH C10 C6  C  0  1 N N N N N N -5.184  20.806 72.927 -10.238 2.131  -3.712 C10 MWH 8  
MWH C13 C7  C  0  1 N N N N N N -17.277 18.662 71.819 -1.695  -0.867 2.394  C13 MWH 9  
MWH C15 C8  C  0  1 Y N N N N N -18.310 16.431 72.060 0.553   -1.675 1.698  C15 MWH 10 
MWH C17 C9  C  0  1 Y N N N N N -17.580 14.869 73.740 2.226   -0.139 0.935  C17 MWH 11 
MWH C20 C10 C  0  1 Y N N N N N -14.212 17.730 73.913 -0.373  2.976  1.403  C20 MWH 12 
MWH C21 C11 C  0  1 Y N N N N N -13.302 18.250 74.911 -0.529  3.404  0.089  C21 MWH 13 
MWH C22 C12 C  0  1 Y N N N N N -11.520 17.498 73.732 0.421   5.457  0.547  C22 MWH 14 
MWH C24 C13 C  0  1 Y N N N N N -11.413 16.390 71.747 1.234   6.248  2.544  C24 MWH 15 
MWH C26 C14 C  0  1 Y N N N N N -13.706 17.087 72.801 0.202   3.832  2.331  C26 MWH 16 
MWH C28 C15 C  0  1 Y N N N N N -17.854 12.414 73.535 4.473   -0.964 0.240  C28 MWH 17 
MWH C1  C16 C  0  1 Y N N N N N -11.657 19.282 69.806 -6.010  -2.572 0.025  C1  MWH 18 
MWH C11 C17 C  0  1 N N N N N N -5.351  19.766 70.813 -9.020  0.426  -4.878 C11 MWH 19 
MWH C12 C18 C  0  1 N N N N N N -6.803  19.425 71.037 -8.062  0.237  -3.699 C12 MWH 20 
MWH C14 C19 C  0  1 Y N N N N N -17.382 17.363 72.522 -0.334  -0.612 1.888  C14 MWH 21 
MWH C16 C20 C  0  1 Y N N N N N -18.390 15.187 72.653 1.814   -1.441 1.229  C16 MWH 22 
MWH C18 C21 C  0  1 Y N N N N N -16.616 15.785 74.165 1.352   0.930  1.119  C18 MWH 23 
MWH C19 C22 C  0  1 Y N N N N N -16.533 17.030 73.578 0.072   0.699  1.595  C19 MWH 24 
MWH C2  C23 C  0  1 Y N N N N N -13.038 19.358 69.704 -5.128  -2.916 1.031  C2  MWH 25 
MWH C23 C24 C  0  1 Y N N N N N -10.148 16.600 72.231 1.384   7.193  1.602  C23 MWH 26 
MWH C25 C25 C  0  1 Y N N N N N -12.312 16.976 72.686 0.607   5.096  1.894  C25 MWH 27 
MWH C27 C26 C  0  1 Y N N N N N -17.581 13.518 74.334 3.596   0.105  0.426  C27 MWH 28 
MWH C29 C27 C  0  1 Y N N N N N -17.786 11.130 74.031 5.747   -0.734 -0.234 C29 MWH 29 
MWH C3  C28 C  0  1 Y N N N N N -13.727 20.101 70.643 -4.738  -1.971 1.962  C3  MWH 30 
MWH C30 C29 C  0  1 Y N N N N N -17.402 10.934 75.362 6.157   0.562  -0.528 C30 MWH 31 
MWH C31 C30 C  0  1 Y N N N N N -17.091 12.028 76.173 5.284   1.629  -0.344 C31 MWH 32 
MWH C32 C31 C  0  1 Y N N N N N -17.163 13.299 75.643 4.010   1.404  0.130  C32 MWH 33 
MWH C33 C32 C  0  1 N N N N N N -16.408 9.381  76.987 7.484   1.994  -1.878 C33 MWH 34 
MWH C34 C33 C  0  1 N N N N N N -16.475 7.884  77.123 8.779   1.793  -2.705 C34 MWH 35 
MWH C35 C34 C  0  1 N N N N N N -16.428 7.450  75.661 8.794   0.268  -2.957 C35 MWH 36 
MWH C36 C35 C  0  1 N N S N N N -17.262 8.520  74.939 7.907   -0.332 -1.850 C36 MWH 37 
MWH C37 C36 C  0  1 Y N N N N N -18.658 8.082  74.556 8.707   -1.303 -1.020 C37 MWH 38 
MWH C38 C37 C  0  1 Y N N N N N -19.764 8.414  75.324 9.244   -0.900 0.188  C38 MWH 39 
MWH C39 C38 C  0  1 Y N N N N N -21.032 8.002  74.950 9.978   -1.790 0.949  C39 MWH 40 
MWH C40 C39 C  0  1 Y N N N N N -21.203 7.230  73.821 10.176  -3.083 0.502  C40 MWH 41 
MWH C41 C40 C  0  1 Y N N N N N -20.122 6.882  73.051 9.641   -3.487 -0.706 C41 MWH 42 
MWH C42 C41 C  0  1 Y N N N N N -18.863 7.311  73.423 8.900   -2.599 -1.465 C42 MWH 43 
MWH C9  C42 C  0  1 N N N N N N -6.633  20.536 73.243 -9.329  2.010  -2.486 C9  MWH 44 
MWH N2  N3  N  0  1 N N N N N N -9.596  19.816 70.970 -7.401  -0.927 -1.063 N2  MWH 45 
MWH N4  N4  N  0  1 Y N N N N N -11.969 18.134 74.819 -0.139  4.600  -0.297 N4  MWH 46 
MWH N5  N5  N  0  1 Y N N N N N -10.204 17.273 73.429 0.906   6.736  0.403  N5  MWH 47 
MWH N6  N6  N  0  1 N N N N N N -17.312 9.644  75.869 7.446   0.792  -1.007 N6  MWH 48 
MWH O1  O1  O  0  1 N N N N N N -11.707 18.018 67.899 -6.604  -3.254 -2.134 O1  MWH 49 
MWH O2  O2  O  -1 1 N N N N N N -9.800  18.311 68.880 -6.578  -4.743 -0.639 O2  MWH 50 
MWH O3  O3  O  0  1 N N N N N N -4.634  19.833 72.044 -9.505  1.770  -4.884 O3  MWH 51 
MWH O4  O4  O  0  1 N N N N N N -15.876 21.442 71.120 -3.723  -3.821 3.407  O4  MWH 52 
MWH O5  O5  O  0  1 N N N N N N -15.842 19.962 69.166 -3.827  -1.489 4.302  O5  MWH 53 
MWH O6  O6  O  0  1 N N N N N N -18.232 19.330 71.493 -2.466  0.059  2.559  O6  MWH 54 
MWH O7  O7  O  0  1 N N N N N N -15.578 17.914 74.080 -0.784  1.735  1.776  O7  MWH 55 
MWH S1  S1  S  0  1 N N N N N N -15.466 20.203 70.521 -3.612  -2.413 3.244  S1  MWH 56 
MWH CL1 CL1 CL 0  0 N N N N N N -17.505 6.866  72.423 8.226   -3.105 -2.983 CL1 MWH 57 
MWH H1  H1  H  0  1 N N N N N N -15.260 18.404 71.885 -1.469  -2.865 2.544  H1  MWH 58 
MWH H2  H2  H  0  1 N N N N N N -13.650 21.242 72.449 -4.933  0.051  2.628  H2  MWH 59 
MWH H3  H3  H  0  1 N N N N N N -11.212 21.113 72.626 -6.505  0.674  0.840  H3  MWH 60 
MWH H4  H4  H  0  1 N N N N N N -9.383  21.137 72.577 -6.947  1.090  -1.411 H4  MWH 61 
MWH H5  H5  H  0  1 N N N N N N -9.030  19.414 72.943 -8.315  0.803  -0.308 H5  MWH 62 
MWH H6  H6  H  0  1 N N N N N N -7.346  21.441 71.449 -9.623  -0.114 -2.251 H6  MWH 63 
MWH H7  H7  H  0  1 N N N N N N -4.610  20.798 73.865 -11.093 1.464  -3.598 H7  MWH 64 
MWH H8  H8  H  0  1 N N N N N N -5.103  21.797 72.456 -10.589 3.159  -3.804 H8  MWH 65 
MWH H9  H9  H  0  1 N N N N N N -18.966 16.682 71.239 0.243   -2.684 1.928  H9  MWH 66 
MWH H10 H10 H  0  1 N N N N N N -13.716 18.756 75.771 -0.981  2.738  -0.632 H10 MWH 67 
MWH H11 H11 H  0  1 N N N N N N -11.677 15.880 70.832 1.519   6.325  3.582  H11 MWH 68 
MWH H12 H12 H  0  1 N N N N N N -14.362 16.683 72.044 0.333   3.530  3.359  H12 MWH 69 
MWH H13 H13 H  0  1 N N N N N N -18.126 12.566 72.501 4.156   -1.969 0.472  H13 MWH 70 
MWH H14 H14 H  0  1 N N N N N N -4.896  18.993 70.176 -8.492  0.226  -5.811 H14 MWH 71 
MWH H15 H15 H  0  1 N N N N N N -5.287  20.741 70.308 -9.858  -0.263 -4.779 H15 MWH 72 
MWH H16 H16 H  0  1 N N N N N N -7.330  19.414 70.071 -7.202  0.897  -3.818 H16 MWH 73 
MWH H17 H17 H  0  1 N N N N N N -6.878  18.433 71.506 -7.724  -0.799 -3.667 H17 MWH 74 
MWH H18 H18 H  0  1 N N N N N N -19.086 14.455 72.271 2.495   -2.266 1.085  H18 MWH 75 
MWH H19 H19 H  0  1 N N N N N N -15.932 15.517 74.957 1.671   1.936  0.892  H19 MWH 76 
MWH H20 H20 H  0  1 N N N N N N -13.562 18.848 68.909 -4.740  -3.922 1.088  H20 MWH 77 
MWH H21 H21 H  0  1 N N N N N N -9.239  16.283 71.742 1.819   8.167  1.765  H21 MWH 78 
MWH H22 H22 H  0  1 N N N N N N -18.026 10.286 73.401 6.426   -1.561 -0.378 H22 MWH 79 
MWH H23 H23 H  0  1 N N N N N N -16.798 11.880 77.202 5.605   2.634  -0.572 H23 MWH 80 
MWH H24 H24 H  0  1 N N N N N N -16.889 14.144 76.258 3.332   2.233  0.273  H24 MWH 81 
MWH H25 H25 H  0  1 N N N N N N -15.385 9.713  76.756 7.548   2.902  -1.278 H25 MWH 82 
MWH H26 H26 H  0  1 N N N N N N -16.757 9.878  77.904 6.612   2.026  -2.531 H26 MWH 83 
MWH H27 H27 H  0  1 N N N N N N -17.409 7.565  77.608 8.724   2.339  -3.646 H27 MWH 84 
MWH H28 H28 H  0  1 N N N N N N -15.616 7.492  77.688 9.654   2.100  -2.132 H28 MWH 85 
MWH H29 H29 H  0  1 N N N N N N -16.873 6.452  75.533 8.378   0.042  -3.939 H29 MWH 86 
MWH H30 H30 H  0  1 N N N N N N -15.393 7.440  75.287 9.810   -0.119 -2.880 H30 MWH 87 
MWH H31 H31 H  0  1 N N N N N N -16.725 8.823  74.028 7.050   -0.838 -2.295 H31 MWH 88 
MWH H32 H32 H  0  1 N N N N N N -19.635 8.999  76.222 9.090   0.110  0.537  H32 MWH 89 
MWH H33 H33 H  0  1 N N N N N N -21.888 8.286  75.544 10.397  -1.475 1.893  H33 MWH 90 
MWH H34 H34 H  0  1 N N N N N N -22.192 6.898  73.541 10.750  -3.778 1.097  H34 MWH 91 
MWH H35 H35 H  0  1 N N N N N N -20.254 6.280  72.164 9.792   -4.498 -1.053 H35 MWH 92 
MWH H36 H36 H  0  1 N N N N N N -7.027  21.346 73.874 -9.898  2.242  -1.586 H36 MWH 93 
MWH H37 H37 H  0  1 N N N N N N -6.718  19.579 73.779 -8.496  2.706  -2.580 H37 MWH 94 
MWH H38 H38 H  0  1 N N N N N N -9.351  18.861 70.805 -7.743  -1.607 -1.664 H38 MWH 95 
MWH H39 H39 H  0  1 N N N N N N -9.419  17.550 73.983 0.907   7.241  -0.425 H39 MWH 96 
# 
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 
MWH O1  N1  DOUB N N 1   
MWH N1  O2  SING N N 2   
MWH N1  C1  SING N N 3   
MWH O5  S1  DOUB N N 4   
MWH C2  C1  DOUB Y N 5   
MWH C2  C3  SING Y N 6   
MWH C1  C6  SING Y N 7   
MWH S1  C3  SING N N 8   
MWH S1  O4  DOUB N N 9   
MWH S1  N3  SING N N 10  
MWH C3  C4  DOUB Y N 11  
MWH C11 C12 SING N N 12  
MWH C11 O3  SING N N 13  
MWH C6  N2  SING N N 14  
MWH C6  C5  DOUB Y N 15  
MWH N2  C7  SING N N 16  
MWH C12 C8  SING N N 17  
MWH N3  C13 SING N N 18  
MWH O6  C13 DOUB N N 19  
MWH C4  C5  SING Y N 20  
MWH C24 C23 DOUB Y N 21  
MWH C24 C25 SING Y N 22  
MWH C13 C14 SING N N 23  
MWH C8  C7  SING N N 24  
MWH C8  C9  SING N N 25  
MWH O3  C10 SING N N 26  
MWH C15 C14 DOUB Y N 27  
MWH C15 C16 SING Y N 28  
MWH C23 N5  SING Y N 29  
MWH CL1 C42 SING N N 30  
MWH C14 C19 SING Y N 31  
MWH C16 C17 DOUB Y N 32  
MWH C25 C26 SING Y N 33  
MWH C25 C22 DOUB Y N 34  
MWH C26 C20 DOUB Y N 35  
MWH C10 C9  SING N N 36  
MWH C41 C42 DOUB Y N 37  
MWH C41 C40 SING Y N 38  
MWH C42 C37 SING Y N 39  
MWH N5  C22 SING Y N 40  
MWH C28 C29 DOUB Y N 41  
MWH C28 C27 SING Y N 42  
MWH C19 O7  SING N N 43  
MWH C19 C18 DOUB Y N 44  
MWH C22 N4  SING Y N 45  
MWH C17 C18 SING Y N 46  
MWH C17 C27 SING N N 47  
MWH C40 C39 DOUB Y N 48  
MWH C20 O7  SING N N 49  
MWH C20 C21 SING Y N 50  
MWH C29 C30 SING Y N 51  
MWH C27 C32 DOUB Y N 52  
MWH C37 C36 SING N N 53  
MWH C37 C38 DOUB Y N 54  
MWH N4  C21 DOUB Y N 55  
MWH C36 C35 SING N N 56  
MWH C36 N6  SING N N 57  
MWH C39 C38 SING Y N 58  
MWH C30 N6  SING N N 59  
MWH C30 C31 DOUB Y N 60  
MWH C32 C31 SING Y N 61  
MWH C35 C34 SING N N 62  
MWH N6  C33 SING N N 63  
MWH C33 C34 SING N N 64  
MWH N3  H1  SING N N 65  
MWH C4  H2  SING N N 66  
MWH C5  H3  SING N N 67  
MWH C7  H4  SING N N 68  
MWH C7  H5  SING N N 69  
MWH C8  H6  SING N N 70  
MWH C10 H7  SING N N 71  
MWH C10 H8  SING N N 72  
MWH C15 H9  SING N N 73  
MWH C21 H10 SING N N 74  
MWH C24 H11 SING N N 75  
MWH C26 H12 SING N N 76  
MWH C28 H13 SING N N 77  
MWH C11 H14 SING N N 78  
MWH C11 H15 SING N N 79  
MWH C12 H16 SING N N 80  
MWH C12 H17 SING N N 81  
MWH C16 H18 SING N N 82  
MWH C18 H19 SING N N 83  
MWH C2  H20 SING N N 84  
MWH C23 H21 SING N N 85  
MWH C29 H22 SING N N 86  
MWH C31 H23 SING N N 87  
MWH C32 H24 SING N N 88  
MWH C33 H25 SING N N 89  
MWH C33 H26 SING N N 90  
MWH C34 H27 SING N N 91  
MWH C34 H28 SING N N 92  
MWH C35 H29 SING N N 93  
MWH C35 H30 SING N N 94  
MWH C36 H31 SING N N 95  
MWH C38 H32 SING N N 96  
MWH C39 H33 SING N N 97  
MWH C40 H34 SING N N 98  
MWH C41 H35 SING N N 99  
MWH C9  H36 SING N N 100 
MWH C9  H37 SING N N 101 
MWH N2  H38 SING N N 102 
MWH N5  H39 SING N N 103 
# 
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 
MWH InChI            InChI                1.06  "InChI=1S/C42H39ClN6O7S/c43-36-5-2-1-4-34(36)38-6-3-19-48(38)31-10-7-28(8-11-31)29-9-13-35(40(23-29)56-32-22-30-15-18-44-41(30)46-26-32)42(50)47-57(53,54)33-12-14-37(39(24-33)49(51)52)45-25-27-16-20-55-21-17-27/h1-2,4-5,7-15,18,22-24,26-27,38,45H,3,6,16-17,19-21,25H2,(H,44,46)(H,47,50)/t38-/m0/s1" 
MWH InChIKey         InChI                1.06  SMXXGDKPPGHBSW-LHEWISCISA-N                                                                                                                                                                                                                                                                                
MWH SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc6)N7CCC[C@H]7c8ccccc8Cl"                                                                                                                                                                                              
MWH SMILES           CACTVS               3.385 "[O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc6)N7CCC[CH]7c8ccccc8Cl"                                                                                                                                                                                               
MWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)[C@@H]2CCCN2c3ccc(cc3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)Cl"                                                                                                                                                                                       
MWH SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2CCCN2c3ccc(cc3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)Cl"                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           MWH 
_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        "4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)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 
MWH "Create component" 2023-01-05 PDBJ 
MWH "Initial release"  2024-05-15 RCSB 
# 
