data_QXH
# 
_chem_comp.id                                    QXH 
_chem_comp.name                                  "~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H47 Br2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-08-19 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        753.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QXH 
_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        7A3I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
QXH C10 C1  C  0 1 Y N N N N N -28.737 17.581 -5.213  1.127  -2.250  -1.744 C10 QXH 1  
QXH C13 C2  C  0 1 Y N N N N N -30.082 15.193 -4.771  -1.196 -3.508  -0.910 C13 QXH 2  
QXH C14 C3  C  0 1 N N N N N N -28.012 18.895 -5.443  2.388  -1.562  -2.199 C14 QXH 3  
QXH N16 N1  N  0 1 N N N N N N -26.855 18.839 -6.360  2.833  -0.621  -1.163 N16 QXH 4  
QXH C17 C4  C  0 1 N N N N N N -26.352 20.228 -6.538  3.248  -1.334  0.053  C17 QXH 5  
QXH C18 C5  C  0 1 N N N N N N -24.995 20.301 -7.242  3.629  -0.319  1.133  C18 QXH 6  
QXH N19 N2  N  0 1 N N N N N N -24.054 19.396 -6.562  4.712  0.539   0.634  N19 QXH 7  
QXH C20 C6  C  0 1 N N N N N N -24.560 18.022 -6.683  4.298  1.253   -0.582 C20 QXH 8  
QXH C21 C7  C  0 1 N N N N N N -25.808 17.945 -5.818  3.917  0.237   -1.661 C21 QXH 9  
QXH C22 C8  C  0 1 N N N N N N -22.672 19.511 -7.063  5.158  1.480   1.671  C22 QXH 10 
QXH C1  C9  C  0 1 N N N N N N -32.983 15.156 -8.641  -0.675 -7.541  0.633  C1  QXH 11 
QXH C2  C10 C  0 1 N N N N N N -34.204 16.045 -8.328  -0.666 -7.323  2.147  C2  QXH 12 
QXH C3  C11 C  0 1 N N N N N N -35.554 15.583 -8.847  -1.976 -6.656  2.573  C3  QXH 13 
QXH C4  C12 C  0 1 N N N N N N -33.204 13.702 -8.181  -1.852 -8.441  0.254  C4  QXH 14 
QXH C5  C13 C  0 1 N N N N N N -34.110 12.812 -9.021  -1.712 -9.790  0.963  C5  QXH 15 
QXH C6  C14 C  0 1 N N N N N N -31.861 15.879 -7.892  -0.812 -6.213  -0.065 C6  QXH 16 
QXH C7  C15 C  0 1 N N N N N N -32.659 15.154 -10.124 0.615  -8.198  0.213  C7  QXH 17 
QXH O8  O1  O  0 1 N N N N N N -33.188 15.905 -10.934 0.594  -9.275  -0.333 O8  QXH 18 
QXH N9  N3  N  0 1 N N N N N N -31.374 15.392 -6.724  0.117  -5.254  0.120  N9  QXH 19 
QXH O10 O2  O  0 1 N N N N N N -31.493 16.935 -8.376  -1.759 -6.006  -0.795 O10 QXH 20 
QXH C8  C16 C  0 1 Y N N N N N -30.405 15.938 -5.915  0.042  -4.058  -0.602 C8  QXH 21 
QXH C9  C17 C  0 1 Y N N N N N -29.711 17.150 -6.122  1.204  -3.428  -1.026 C9  QXH 22 
QXH C11 C18 C  0 1 Y N N N N N -28.446 16.822 -4.076  -0.107 -1.699  -2.040 C11 QXH 23 
QXH C12 C19 C  0 1 Y N N N N N -29.122 15.623 -3.854  -1.266 -2.327  -1.623 C12 QXH 24 
QXH C23 C20 C  0 1 Y N N N N N -21.707 18.907 -6.070  6.419  2.169   1.215  C23 QXH 25 
QXH C24 C21 C  0 1 Y N N N N N -21.964 19.025 -4.706  6.342  3.350   0.502  C24 QXH 26 
QXH C25 C22 C  0 1 Y N N N N N -21.094 18.464 -3.785  7.499  3.982   0.084  C25 QXH 27 
QXH C26 C23 C  0 1 Y N N N N N -19.947 17.789 -4.198  8.733  3.432   0.380  C26 QXH 28 
QXH C27 C24 C  0 1 Y N N N N N -19.683 17.667 -5.567  8.809  2.250   1.094  C27 QXH 29 
QXH C28 C25 C  0 1 Y N N N N N -20.568 18.223 -6.500  7.653  1.621   1.516  C28 QXH 30 
QXH BR1 BR1 BR 0 0 N N N N N N -18.792 17.074 -2.872  10.315 4.296   -0.191 BR1 QXH 31 
QXH C33 C26 C  0 1 N N N N N N -28.821 14.768 -2.638  -2.608 -1.730  -1.959 C33 QXH 32 
QXH N34 N4  N  0 1 N N N N N N -29.691 15.092 -1.491  -3.021 -0.818  -0.883 N34 QXH 33 
QXH C35 C27 C  0 1 N N N N N N -31.042 14.514 -1.659  -2.131 0.348   -0.810 C35 QXH 34 
QXH C36 C28 C  0 1 N N N N N N -31.921 14.878 -0.468  -2.546 1.230   0.370  C36 QXH 35 
QXH N37 N5  N  0 1 N N N N N N -31.323 14.364 0.778   -3.944 1.648   0.198  N37 QXH 36 
QXH C38 C29 C  0 1 N N N N N N -29.975 14.944 0.947   -4.834 0.481   0.125  C38 QXH 37 
QXH C39 C30 C  0 1 N N N N N N -29.096 14.569 -0.246  -4.420 -0.400  -1.055 C39 QXH 38 
QXH C40 C31 C  0 1 N N N N N N -32.198 14.646 1.943   -4.357 2.559   1.274  C40 QXH 39 
QXH C41 C32 C  0 1 Y N N N N N -32.133 13.578 3.024   -5.699 3.157   0.939  C41 QXH 40 
QXH C42 C33 C  0 1 Y N N N N N -31.224 12.520 2.964   -5.771 4.336   0.220  C42 QXH 41 
QXH C43 C34 C  0 1 Y N N N N N -31.184 11.559 3.974   -7.001 4.884   -0.088 C43 QXH 42 
QXH C44 C35 C  0 1 Y N N N N N -32.046 11.630 5.053   -8.162 4.253   0.322  C44 QXH 43 
QXH C45 C36 C  0 1 Y N N N N N -32.963 12.682 5.131   -8.090 3.073   1.041  C45 QXH 44 
QXH C46 C37 C  0 1 Y N N N N N -33.005 13.650 4.118   -6.859 2.523   1.344  C46 QXH 45 
QXH BR2 BR2 BR 0 0 N N N N N N -31.907 10.284 6.371   -9.846 5.003   -0.098 BR2 QXH 46 
QXH H1  H1  H  0 1 N N N N N N -30.592 14.258 -4.595  -2.101 -3.998  -0.586 H1  QXH 47 
QXH H2  H2  H  0 1 N N N N N N -27.653 19.257 -4.468  3.165  -2.306  -2.373 H2  QXH 48 
QXH H3  H3  H  0 1 N N N N N N -28.736 19.612 -5.857  2.191  -1.018  -3.123 H3  QXH 49 
QXH H5  H5  H  0 1 N N N N N N -26.255 20.693 -5.546  2.425  -1.953  0.410  H5  QXH 50 
QXH H6  H6  H  0 1 N N N N N N -27.085 20.790 -7.136  4.107  -1.967  -0.171 H6  QXH 51 
QXH H7  H7  H  0 1 N N N N N N -24.612 21.331 -7.199  2.762  0.295   1.377  H7  QXH 52 
QXH H8  H8  H  0 1 N N N N N N -25.107 19.995 -8.293  3.964  -0.846  2.026  H8  QXH 53 
QXH H10 H10 H  0 1 N N N N N N -24.809 17.800 -7.731  3.438  1.885   -0.357 H10 QXH 54 
QXH H11 H11 H  0 1 N N N N N N -23.805 17.306 -6.326  5.121  1.872   -0.939 H11 QXH 55 
QXH H12 H12 H  0 1 N N N N N N -26.181 16.910 -5.809  4.784  -0.377  -1.905 H12 QXH 56 
QXH H13 H13 H  0 1 N N N N N N -25.560 18.255 -4.792  3.582  0.764   -2.555 H13 QXH 57 
QXH H14 H14 H  0 1 N N N N N N -22.587 18.979 -8.022  4.381  2.224   1.845  H14 QXH 58 
QXH H15 H15 H  0 1 N N N N N N -22.426 20.573 -7.210  5.354  0.937   2.595  H15 QXH 59 
QXH H16 H16 H  0 1 N N N N N N -34.008 17.039 -8.757  -0.567 -8.283  2.652  H16 QXH 60 
QXH H17 H17 H  0 1 N N N N N N -34.281 16.127 -7.234  0.172  -6.681  2.417  H17 QXH 61 
QXH H18 H18 H  0 1 N N N N N N -36.328 16.307 -8.552  -1.970 -6.500  3.652  H18 QXH 62 
QXH H19 H19 H  0 1 N N N N N N -35.519 15.509 -9.944  -2.076 -5.695  2.068  H19 QXH 63 
QXH H20 H20 H  0 1 N N N N N N -35.793 14.597 -8.421  -2.815 -7.297  2.303  H20 QXH 64 
QXH H21 H21 H  0 1 N N N N N N -33.633 13.742 -7.169  -2.785 -7.966  0.558  H21 QXH 65 
QXH H22 H22 H  0 1 N N N N N N -32.217 13.218 -8.142  -1.858 -8.597  -0.825 H22 QXH 66 
QXH H23 H23 H  0 1 N N N N N N -34.167 11.812 -8.566  -0.780 -10.265 0.660  H23 QXH 67 
QXH H24 H24 H  0 1 N N N N N N -35.117 13.252 -9.065  -1.707 -9.634  2.042  H24 QXH 68 
QXH H25 H25 H  0 1 N N N N N N -33.701 12.729 -10.039 -2.552 -10.431 0.693  H25 QXH 69 
QXH H26 H26 H  0 1 N N N N N N -31.922 14.452 -10.485 1.558  -7.706  0.401  H26 QXH 70 
QXH H27 H27 H  0 1 N N N N N N -31.769 14.528 -6.412  0.837  -5.394  0.754  H27 QXH 71 
QXH H28 H28 H  0 1 N N N N N N -29.934 17.751 -6.991  2.168  -3.858  -0.795 H28 QXH 72 
QXH H29 H29 H  0 1 N N N N N N -27.701 17.163 -3.373  -0.164 -0.776  -2.597 H29 QXH 73 
QXH H30 H30 H  0 1 N N N N N N -22.842 19.554 -4.366  5.379  3.780   0.271  H30 QXH 74 
QXH H31 H31 H  0 1 N N N N N N -21.308 18.551 -2.730  7.439  4.905   -0.473 H31 QXH 75 
QXH H32 H32 H  0 1 N N N N N N -18.799 17.145 -5.903  9.772  1.819   1.325  H32 QXH 76 
QXH H33 H33 H  0 1 N N N N N N -20.368 18.122 -7.557  7.712  0.700   2.077  H33 QXH 77 
QXH H34 H34 H  0 1 N N N N N N -28.968 13.711 -2.905  -2.536 -1.176  -2.895 H34 QXH 78 
QXH H35 H35 H  0 1 N N N N N N -27.774 14.930 -2.343  -3.345 -2.526  -2.063 H35 QXH 79 
QXH H37 H37 H  0 1 N N N N N N -31.495 14.910 -2.580  -1.103 0.013   -0.670 H37 QXH 80 
QXH H38 H38 H  0 1 N N N N N N -30.963 13.419 -1.731  -2.205 0.920   -1.735 H38 QXH 81 
QXH H39 H39 H  0 1 N N N N N N -32.012 15.972 -0.404  -2.446 0.666   1.298  H39 QXH 82 
QXH H40 H40 H  0 1 N N N N N N -32.919 14.435 -0.603  -1.905 2.111   0.409  H40 QXH 83 
QXH H42 H42 H  0 1 N N N N N N -29.523 14.554 1.871   -4.761 -0.091  1.050  H42 QXH 84 
QXH H43 H43 H  0 1 N N N N N N -30.054 16.039 1.012   -5.862 0.816   -0.014 H43 QXH 85 
QXH H44 H44 H  0 1 N N N N N N -29.017 13.474 -0.311  -4.519 0.163   -1.983 H44 QXH 86 
QXH H45 H45 H  0 1 N N N N N N -28.094 15.001 -0.111  -5.060 -1.281  -1.094 H45 QXH 87 
QXH H46 H46 H  0 1 N N N N N N -31.892 15.606 2.384   -4.430 2.006   2.211  H46 QXH 88 
QXH H47 H47 H  0 1 N N N N N N -33.237 14.720 1.588   -3.621 3.356   1.379  H47 QXH 89 
QXH H48 H48 H  0 1 N N N N N N -30.545 12.445 2.127   -4.865 4.828   -0.100 H48 QXH 90 
QXH H49 H49 H  0 1 N N N N N N -30.471 10.750 3.913   -7.057 5.805   -0.649 H49 QXH 91 
QXH H50 H50 H  0 1 N N N N N N -33.639 12.749 5.971   -8.996 2.580   1.362  H50 QXH 92 
QXH H51 H51 H  0 1 N N N N N N -33.717 14.460 4.182   -6.803 1.599   1.902  H51 QXH 93 
# 
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 
QXH O8  C7  DOUB N N 1  
QXH C7  C1  SING N N 2  
QXH C5  C4  SING N N 3  
QXH C3  C2  SING N N 4  
QXH C1  C2  SING N N 5  
QXH C1  C4  SING N N 6  
QXH C1  C6  SING N N 7  
QXH O10 C6  DOUB N N 8  
QXH C6  N9  SING N N 9  
QXH C18 N19 SING N N 10 
QXH C18 C17 SING N N 11 
QXH C22 N19 SING N N 12 
QXH C22 C23 SING N N 13 
QXH N9  C8  SING N N 14 
QXH C20 N19 SING N N 15 
QXH C20 C21 SING N N 16 
QXH C17 N16 SING N N 17 
QXH C28 C23 DOUB Y N 18 
QXH C28 C27 SING Y N 19 
QXH N16 C21 SING N N 20 
QXH N16 C14 SING N N 21 
QXH C9  C8  DOUB Y N 22 
QXH C9  C10 SING Y N 23 
QXH C23 C24 SING Y N 24 
QXH C8  C13 SING Y N 25 
QXH C27 C26 DOUB Y N 26 
QXH C14 C10 SING N N 27 
QXH C10 C11 DOUB Y N 28 
QXH C13 C12 DOUB Y N 29 
QXH C24 C25 DOUB Y N 30 
QXH C26 C25 SING Y N 31 
QXH C26 BR1 SING N N 32 
QXH C11 C12 SING Y N 33 
QXH C12 C33 SING N N 34 
QXH C33 N34 SING N N 35 
QXH C35 N34 SING N N 36 
QXH C35 C36 SING N N 37 
QXH N34 C39 SING N N 38 
QXH C36 N37 SING N N 39 
QXH C39 C38 SING N N 40 
QXH N37 C38 SING N N 41 
QXH N37 C40 SING N N 42 
QXH C40 C41 SING N N 43 
QXH C42 C41 DOUB Y N 44 
QXH C42 C43 SING Y N 45 
QXH C41 C46 SING Y N 46 
QXH C43 C44 DOUB Y N 47 
QXH C46 C45 DOUB Y N 48 
QXH C44 C45 SING Y N 49 
QXH C44 BR2 SING N N 50 
QXH C13 H1  SING N N 51 
QXH C14 H2  SING N N 52 
QXH C14 H3  SING N N 53 
QXH C17 H5  SING N N 54 
QXH C17 H6  SING N N 55 
QXH C18 H7  SING N N 56 
QXH C18 H8  SING N N 57 
QXH C20 H10 SING N N 58 
QXH C20 H11 SING N N 59 
QXH C21 H12 SING N N 60 
QXH C21 H13 SING N N 61 
QXH C22 H14 SING N N 62 
QXH C22 H15 SING N N 63 
QXH C2  H16 SING N N 64 
QXH C2  H17 SING N N 65 
QXH C3  H18 SING N N 66 
QXH C3  H19 SING N N 67 
QXH C3  H20 SING N N 68 
QXH C4  H21 SING N N 69 
QXH C4  H22 SING N N 70 
QXH C5  H23 SING N N 71 
QXH C5  H24 SING N N 72 
QXH C5  H25 SING N N 73 
QXH C7  H26 SING N N 74 
QXH N9  H27 SING N N 75 
QXH C9  H28 SING N N 76 
QXH C11 H29 SING N N 77 
QXH C24 H30 SING N N 78 
QXH C25 H31 SING N N 79 
QXH C27 H32 SING N N 80 
QXH C28 H33 SING N N 81 
QXH C33 H34 SING N N 82 
QXH C33 H35 SING N N 83 
QXH C35 H37 SING N N 84 
QXH C35 H38 SING N N 85 
QXH C36 H39 SING N N 86 
QXH C36 H40 SING N N 87 
QXH C38 H42 SING N N 88 
QXH C38 H43 SING N N 89 
QXH C39 H44 SING N N 90 
QXH C39 H45 SING N N 91 
QXH C40 H46 SING N N 92 
QXH C40 H47 SING N N 93 
QXH C42 H48 SING N N 94 
QXH C43 H49 SING N N 95 
QXH C45 H50 SING N N 96 
QXH C46 H51 SING N N 97 
# 
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 
QXH InChI            InChI                1.03  "InChI=1S/C37H47Br2N5O2/c1-3-37(4-2,28-45)36(46)40-35-22-31(26-43-17-13-41(14-18-43)24-29-5-9-33(38)10-6-29)21-32(23-35)27-44-19-15-42(16-20-44)25-30-7-11-34(39)12-8-30/h5-12,21-23,28H,3-4,13-20,24-27H2,1-2H3,(H,40,46)" 
QXH InChIKey         InChI                1.03  FVBNIXZASNLFMF-UHFFFAOYSA-N                                                                                                                                                                                                 
QXH SMILES_CANONICAL CACTVS               3.385 "CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1"                                                                                                                                            
QXH SMILES           CACTVS               3.385 "CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1"                                                                                                                                            
QXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br)CN4CCN(CC4)Cc5ccc(cc5)Br"                                                                                                                                            
QXH SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br)CN4CCN(CC4)Cc5ccc(cc5)Br"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           QXH 
_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        "~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QXH "Create component" 2020-08-19 PDBE 
QXH "Initial release"  2021-06-30 RCSB 
QXH "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            QXH 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
