data_A1JA5
# 
_chem_comp.id                                    A1JA5 
_chem_comp.name                                  "~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]-2,2,2-tris(fluoranyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H41 Cl2 F3 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-14 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        625.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JA5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9QWF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JA5 C4   C1  C  0 1 Y N N N N N 43.942 -31.315 -4.822 0.444   4.609  0.972  C4   A1JA5 1  
A1JA5 C6   C2  C  0 1 Y N N N N N 45.125 -32.016 -4.719 0.348   3.231  0.989  C6   A1JA5 2  
A1JA5 C7   C3  C  0 1 Y N N N N N 45.994 -31.745 -3.666 -0.537  2.586  0.128  C7   A1JA5 3  
A1JA5 C8   C4  C  0 1 Y N N N N N 47.312 -32.415 -3.566 -0.645  1.106  0.142  C8   A1JA5 4  
A1JA5 C10  C5  C  0 1 Y N N N N N 49.362 -33.207 -4.604 -1.631  -0.915 -0.698 C10  A1JA5 5  
A1JA5 N12  N1  N  0 1 N N N N N N 50.234 -34.735 -6.440 -3.891  -1.765 -0.966 N12  A1JA5 6  
A1JA5 C13  C6  C  0 1 N N N N N N 50.878 -34.656 -7.798 -4.516  -0.457 -0.730 C13  A1JA5 7  
A1JA5 C15  C7  C  0 1 N N N N N N 50.829 -37.126 -7.663 -6.757  -1.556 -0.679 C15  A1JA5 8  
A1JA5 C22  C8  C  0 1 N N N N N N 50.792 -37.163 -6.133 -6.065  -2.894 -0.953 C22  A1JA5 9  
A1JA5 C24  C9  C  0 1 Y N N N N N 49.877 -33.487 -3.348 -0.846  -1.655 0.169  C24  A1JA5 10 
A1JA5 C26  C10 C  0 1 N N N N N N 49.715 -33.528 -0.841 0.887   -1.832 1.966  C26  A1JA5 11 
A1JA5 C28  C11 C  0 1 N N N N N N 51.486 -31.786 -0.971 2.910   -3.156 2.096  C28  A1JA5 12 
A1JA5 C11  C12 C  0 1 N N N N N N 50.223 -33.354 -5.834 -2.589  -1.614 -1.628 C11  A1JA5 13 
A1JA5 C14  C13 C  0 1 N N N N N N 51.648 -35.924 -8.117 -5.797  -0.641 0.086  C14  A1JA5 14 
A1JA5 C2   C14 C  0 1 Y N N N N N 44.448 -30.093 -2.873 -1.219  4.713  -0.755 C2   A1JA5 15 
A1JA5 C23  C15 C  0 1 N N N N N N 50.938 -35.738 -5.581 -4.776  -2.644 -1.740 C23  A1JA5 16 
A1JA5 C25  C16 C  0 1 Y N N N N N 49.138 -33.239 -2.197 0.035   -1.020 1.025  C25  A1JA5 17 
A1JA5 C29  C17 C  0 1 N N N N N N 52.107 -30.586 -0.272 4.150   -3.595 1.314  C29  A1JA5 18 
A1JA5 C3   C18 C  0 1 Y N N N N N 43.576 -30.348 -3.909 -0.338  5.349  0.102  C3   A1JA5 19 
A1JA5 C30  C19 C  0 1 N N N N N N 52.595 -30.999 1.109  5.022   -2.371 1.021  C30  A1JA5 20 
A1JA5 C31  C20 C  0 1 N N N N N N 53.314 -29.853 1.785  6.233   -2.793 0.188  C31  A1JA5 21 
A1JA5 C33  C21 C  0 1 N N N N N N 54.519 -29.332 3.785  8.267   -1.784 -0.697 C33  A1JA5 22 
A1JA5 C34  C22 C  0 1 N N N N N N 55.223 -29.849 5.039  9.187   -0.604 -0.881 C34  A1JA5 23 
A1JA5 C39  C23 C  0 1 N N N N N N 51.410 -31.481 1.927  4.198   -1.341 0.242  C39  A1JA5 24 
A1JA5 C40  C24 C  0 1 N N N N N N 50.772 -32.677 1.231  2.957   -0.968 1.055  C40  A1JA5 25 
A1JA5 C41  C25 C  0 1 Y N N N N N 47.861 -32.708 -2.321 0.140   0.357  1.016  C41  A1JA5 26 
A1JA5 C42  C26 C  0 1 Y N N N N N 45.638 -30.771 -2.735 -1.322  3.336  -0.746 C42  A1JA5 27 
A1JA5 C9   C27 C  0 1 Y N N N N N 48.081 -32.679 -4.702 -1.535  0.461  -0.715 C9   A1JA5 28 
A1JA5 F35  F1  F  0 1 N N N N N N 55.308 -31.153 5.102  10.294  -0.991 -1.643 F35  A1JA5 29 
A1JA5 F36  F2  F  0 1 N N N N N N 54.588 -29.462 6.110  8.502   0.422  -1.540 F36  A1JA5 30 
A1JA5 F37  F3  F  0 1 N N N N N N 56.432 -29.375 5.116  9.618   -0.150 0.370  F37  A1JA5 31 
A1JA5 N27  N2  N  0 1 N N N N N N 50.341 -32.327 -0.168 2.155   -2.172 1.308  N27  A1JA5 32 
A1JA5 N32  N3  N  0 1 N N N N N N 53.993 -30.240 3.011  7.128   -1.646 0.009  N32  A1JA5 33 
A1JA5 O38  O1  O  0 1 N N N N N N 54.463 -28.131 3.587  8.552   -2.857 -1.186 O38  A1JA5 34 
A1JA5 CL1  CL1 CL 0 0 N N N N N N 44.031 -28.881 -1.691 -2.196  5.648  -1.843 CL1  A1JA5 35 
A1JA5 CL5  CL2 CL 0 0 N N N N N N 42.883 -31.656 -6.154 1.542   5.414  2.049  CL5  A1JA5 36 
A1JA5 H6   H1  H  0 1 N N N N N N 45.376 -32.770 -5.450 0.959   2.654  1.668  H6   A1JA5 37 
A1JA5 H13B H3  H  0 0 N N N N N N 51.571 -33.802 -7.817 -3.825  0.183  -0.182 H13B A1JA5 38 
A1JA5 H13A H4  H  0 0 N N N N N N 50.096 -34.511 -8.558 -4.759  0.007  -1.687 H13A A1JA5 39 
A1JA5 H1   H5  H  0 1 N N N N N N 50.260 -37.794 -8.326 -7.032  -1.088 -1.624 H1   A1JA5 40 
A1JA5 H22A H7  H  0 0 N N N N N N 49.834 -37.588 -5.800 -5.825  -3.381 -0.008 H22A A1JA5 41 
A1JA5 H22B H8  H  0 0 N N N N N N 51.619 -37.786 -5.762 -6.728  -3.534 -1.535 H22B A1JA5 42 
A1JA5 H24  H9  H  0 1 N N N N N N 50.869 -33.905 -3.262 -0.921  -2.732 0.177  H24  A1JA5 43 
A1JA5 H26A H10 H  0 0 N N N N N N 48.908 -33.904 -0.195 1.089   -1.252 2.866  H26A A1JA5 44 
A1JA5 H26B H11 H  0 0 N N N N N N 50.487 -34.303 -0.952 0.360   -2.748 2.234  H26B A1JA5 45 
A1JA5 H28A H12 H  0 0 N N N N N N 51.120 -31.478 -1.962 2.280   -4.023 2.293  H28A A1JA5 46 
A1JA5 H28B H13 H  0 0 N N N N N N 52.248 -32.571 -1.089 3.216   -2.707 3.041  H28B A1JA5 47 
A1JA5 H11A H14 H  0 0 N N N N N N 51.256 -33.092 -5.561 -2.709  -1.024 -2.536 H11A A1JA5 48 
A1JA5 H11B H15 H  0 0 N N N N N N 49.855 -32.650 -6.595 -2.195  -2.598 -1.883 H11B A1JA5 49 
A1JA5 H14A H16 H  0 0 N N N N N N 51.825 -35.986 -9.201 -5.553  -1.092 1.048  H14A A1JA5 50 
A1JA5 H14B H17 H  0 0 N N N N N N 52.612 -35.913 -7.588 -6.269  0.328  0.248  H14B A1JA5 51 
A1JA5 H23A H18 H  0 0 N N N N N N 52.007 -35.481 -5.536 -5.018  -2.170 -2.691 H23A A1JA5 52 
A1JA5 H23B H19 H  0 0 N N N N N N 50.510 -35.703 -4.568 -4.274  -3.594 -1.925 H23B A1JA5 53 
A1JA5 H29A H20 H  0 0 N N N N N N 52.956 -30.215 -0.865 4.718   -4.313 1.906  H29A A1JA5 54 
A1JA5 H29B H21 H  0 0 N N N N N N 51.354 -29.790 -0.172 3.844   -4.056 0.375  H29B A1JA5 55 
A1JA5 H3   H22 H  0 1 N N N N N N 42.643 -29.812 -4.002 -0.260  6.426  0.092  H3   A1JA5 56 
A1JA5 H30  H23 H  0 1 N N N N N N 53.301 -31.835 0.993  5.361   -1.932 1.960  H30  A1JA5 57 
A1JA5 H31B H24 H  0 0 N N N N N N 54.061 -29.449 1.086  6.766   -3.593 0.701  H31B A1JA5 58 
A1JA5 H31A H25 H  0 0 N N N N N N 52.577 -29.073 2.026  5.898   -3.147 -0.787 H31A A1JA5 59 
A1JA5 H39B H26 H  0 0 N N N N N N 51.752 -31.778 2.929  4.801   -0.450 0.068  H39B A1JA5 60 
A1JA5 H39A H27 H  0 0 N N N N N N 50.671 -30.671 2.017  3.894   -1.768 -0.714 H39A A1JA5 61 
A1JA5 H40A H28 H  0 0 N N N N N N 49.892 -33.000 1.807  3.263   -0.529 2.005  H40A A1JA5 62 
A1JA5 H40B H29 H  0 0 N N N N N N 51.503 -33.498 1.186  2.361   -0.246 0.497  H40B A1JA5 63 
A1JA5 H41  H30 H  0 1 N N N N N N 47.280 -32.518 -1.431 0.828   0.851  1.685  H41  A1JA5 64 
A1JA5 H42  H31 H  0 1 N N N N N N 46.295 -30.549 -1.907 -2.010  2.840  -1.416 H42  A1JA5 65 
A1JA5 H9   H32 H  0 1 N N N N N N 47.670 -32.468 -5.678 -2.148  1.038  -1.392 H9   A1JA5 66 
A1JA5 H32  H34 H  0 1 N N N N N N 54.057 -31.206 3.262  6.899   -0.788 0.400  H32  A1JA5 67 
A1JA5 C1   C28 C  0 1 N N N N N N ?      ?       ?      -8.016  -1.794 0.159  C1   A1JA5 68 
A1JA5 C5   C29 C  0 1 N N N N N N ?      ?       ?      -8.708  -0.456 0.433  C5   A1JA5 69 
A1JA5 C12  C30 C  0 1 N N N N N N ?      ?       ?      -9.997  -0.706 1.219  C12  A1JA5 70 
A1JA5 N1   N4  N  0 1 N N N N N N ?      ?       ?      -10.882 -1.586 0.443  N1   A1JA5 71 
A1JA5 C17  C31 C  0 1 N N N N N N ?      ?       ?      -10.257 -2.894 0.208  C17  A1JA5 72 
A1JA5 C18  C32 C  0 1 N N N N N N ?      ?       ?      -8.975  -2.709 -0.608 C18  A1JA5 73 
A1JA5 H2   H2  H  0 1 N N N N N N ?      ?       ?      -7.741  -2.263 1.104  H2   A1JA5 74 
A1JA5 H4   H33 H  0 1 N N N N N N ?      ?       ?      -8.045  0.184  1.016  H4   A1JA5 75 
A1JA5 H5   H34 H  0 1 N N N N N N ?      ?       ?      -8.946  0.031  -0.512 H5   A1JA5 76 
A1JA5 H7   H35 H  0 1 N N N N N N ?      ?       ?      -9.757  -1.181 2.170  H7   A1JA5 77 
A1JA5 H8   H36 H  0 1 N N N N N N ?      ?       ?      -10.500 0.243  1.404  H8   A1JA5 78 
A1JA5 H10  H37 H  0 1 N N N N N N ?      ?       ?      -11.777 -1.689 0.897  H10  A1JA5 79 
A1JA5 H11  H38 H  0 1 N N N N N N ?      ?       ?      -10.015 -3.358 1.164  H11  A1JA5 80 
A1JA5 H12  H39 H  0 1 N N N N N N ?      ?       ?      -10.948 -3.533 -0.341 H12  A1JA5 81 
A1JA5 H13  H40 H  0 1 N N N N N N ?      ?       ?      -9.218  -2.257 -1.569 H13  A1JA5 82 
A1JA5 H14  H41 H  0 1 N N N N N N ?      ?       ?      -8.503  -3.678 -0.769 H14  A1JA5 83 
# 
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 
A1JA5 C14 C13  SING N N 1  
A1JA5 C14 C15  SING N N 2  
A1JA5 C13 N12  SING N N 3  
A1JA5 C15 C22  SING N N 4  
A1JA5 N12 C11  SING N N 5  
A1JA5 N12 C23  SING N N 6  
A1JA5 CL5 C4   SING N N 7  
A1JA5 C22 C23  SING N N 8  
A1JA5 C11 C10  SING N N 9  
A1JA5 C4  C6   DOUB Y N 10 
A1JA5 C4  C3   SING Y N 11 
A1JA5 C6  C7   SING Y N 12 
A1JA5 C9  C10  DOUB Y N 13 
A1JA5 C9  C8   SING Y N 14 
A1JA5 C10 C24  SING Y N 15 
A1JA5 C3  C2   DOUB Y N 16 
A1JA5 C7  C8   SING N N 17 
A1JA5 C7  C42  DOUB Y N 18 
A1JA5 C8  C41  DOUB Y N 19 
A1JA5 C24 C25  DOUB Y N 20 
A1JA5 C2  C42  SING Y N 21 
A1JA5 C2  CL1  SING N N 22 
A1JA5 C41 C25  SING Y N 23 
A1JA5 C25 C26  SING N N 24 
A1JA5 C28 C29  SING N N 25 
A1JA5 C28 N27  SING N N 26 
A1JA5 C26 N27  SING N N 27 
A1JA5 C29 C30  SING N N 28 
A1JA5 N27 C40  SING N N 29 
A1JA5 C30 C31  SING N N 30 
A1JA5 C30 C39  SING N N 31 
A1JA5 C40 C39  SING N N 32 
A1JA5 C31 N32  SING N N 33 
A1JA5 N32 C33  SING N N 34 
A1JA5 O38 C33  DOUB N N 35 
A1JA5 C33 C34  SING N N 36 
A1JA5 C34 F35  SING N N 37 
A1JA5 C34 F37  SING N N 38 
A1JA5 C34 F36  SING N N 39 
A1JA5 C6  H6   SING N N 40 
A1JA5 C13 H13B SING N N 41 
A1JA5 C13 H13A SING N N 42 
A1JA5 C15 H1   SING N N 43 
A1JA5 C22 H22A SING N N 44 
A1JA5 C22 H22B SING N N 45 
A1JA5 C24 H24  SING N N 46 
A1JA5 C26 H26A SING N N 47 
A1JA5 C26 H26B SING N N 48 
A1JA5 C28 H28A SING N N 49 
A1JA5 C28 H28B SING N N 50 
A1JA5 C11 H11A SING N N 51 
A1JA5 C11 H11B SING N N 52 
A1JA5 C14 H14A SING N N 53 
A1JA5 C14 H14B SING N N 54 
A1JA5 C23 H23A SING N N 55 
A1JA5 C23 H23B SING N N 56 
A1JA5 C29 H29A SING N N 57 
A1JA5 C29 H29B SING N N 58 
A1JA5 C3  H3   SING N N 59 
A1JA5 C30 H30  SING N N 60 
A1JA5 C31 H31B SING N N 61 
A1JA5 C31 H31A SING N N 62 
A1JA5 C39 H39B SING N N 63 
A1JA5 C39 H39A SING N N 64 
A1JA5 C40 H40A SING N N 65 
A1JA5 C40 H40B SING N N 66 
A1JA5 C41 H41  SING N N 67 
A1JA5 C42 H42  SING N N 68 
A1JA5 C9  H9   SING N N 69 
A1JA5 N32 H32  SING N N 70 
A1JA5 C15 C1   SING N N 71 
A1JA5 C1  C5   SING N N 72 
A1JA5 C5  C12  SING N N 73 
A1JA5 C12 N1   SING N N 74 
A1JA5 N1  C17  SING N N 75 
A1JA5 C17 C18  SING N N 76 
A1JA5 C18 C1   SING N N 77 
A1JA5 C1  H2   SING N N 78 
A1JA5 C5  H4   SING N N 79 
A1JA5 C5  H5   SING N N 80 
A1JA5 C12 H7   SING N N 81 
A1JA5 C12 H8   SING N N 82 
A1JA5 N1  H10  SING N N 83 
A1JA5 C17 H11  SING N N 84 
A1JA5 C17 H12  SING N N 85 
A1JA5 C18 H13  SING N N 86 
A1JA5 C18 H14  SING N N 87 
# 
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 
A1JA5 InChI            InChI                1.06  "InChI=1S/C32H41Cl2F3N4O/c33-29-16-28(17-30(34)18-29)27-14-23(20-40-9-3-22(4-10-40)19-39-31(42)32(35,36)37)13-24(15-27)21-41-11-5-26(6-12-41)25-1-7-38-8-2-25/h13-18,22,25-26,38H,1-12,19-21H2,(H,39,42)" 
A1JA5 InChIKey         InChI                1.06  OEDBVRNUMCXGJG-UHFFFAOYSA-N                                                                                                                                                                               
A1JA5 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)C(=O)NC[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@H](CC3)C4CCNCC4)cc(c2)c5cc(Cl)cc(Cl)c5"                                                                                                                      
A1JA5 SMILES           CACTVS               3.385 "FC(F)(F)C(=O)NC[CH]1CCN(CC1)Cc2cc(CN3CC[CH](CC3)C4CCNCC4)cc(c2)c5cc(Cl)cc(Cl)c5"                                                                                                                         
A1JA5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1CN2CCC(CC2)C3CCNCC3)c4cc(cc(c4)Cl)Cl)CN5CCC(CC5)CNC(=O)C(F)(F)F"                                                                                                                               
A1JA5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1CN2CCC(CC2)C3CCNCC3)c4cc(cc(c4)Cl)Cl)CN5CCC(CC5)CNC(=O)C(F)(F)F"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JA5 
_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}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]-2,2,2-tris(fluoranyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JA5 "Create component" 2025-04-14 PDBE 
A1JA5 "Initial release"  2025-12-24 RCSB 
# 
