data_A1JA6
# 
_chem_comp.id                                    A1JA6 
_chem_comp.name                                  "~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H45 Cl2 N5 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                        586.639 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JA6 
_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        9QWB 
_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 
A1JA6 CAB  C1  C  0 1 Y N N N N N 44.454 -30.013 -2.846 4.117  3.409  -1.452 CAB  A1JA6 1  
A1JA6 CAC  C2  C  0 1 Y N N N N N 43.606 -30.265 -3.892 3.423  4.501  -1.943 CAC  A1JA6 2  
A1JA6 CAD  C3  C  0 1 Y N N N N N 43.982 -31.206 -4.817 2.168  4.810  -1.449 CAD  A1JA6 3  
A1JA6 CAF  C4  C  0 1 Y N N N N N 45.160 -31.905 -4.720 1.601  4.027  -0.461 CAF  A1JA6 4  
A1JA6 CAG  C5  C  0 1 Y N N N N N 45.990 -31.654 -3.652 2.295  2.927  0.037  CAG  A1JA6 5  
A1JA6 CAH  C6  C  0 1 Y N N N N N 47.335 -32.333 -3.505 1.690  2.083  1.098  CAH  A1JA6 6  
A1JA6 CAI  C7  C  0 1 Y N N N N N 48.106 -32.546 -4.644 0.424  2.386  1.595  CAI  A1JA6 7  
A1JA6 CAJ  C8  C  0 1 Y N N N N N 49.357 -33.120 -4.545 -0.134 1.597  2.581  CAJ  A1JA6 8  
A1JA6 CAK  C9  C  0 1 N N N N N N 50.194 -33.356 -5.811 -1.503 1.923  3.119  CAK  A1JA6 9  
A1JA6 CAM  C10 C  0 1 N N N N N N 50.608 -35.704 -5.486 -2.560 1.735  0.949  CAM  A1JA6 10 
A1JA6 CAN  C11 C  0 1 N N N N N N 51.529 -36.725 -6.166 -3.574 0.928  0.135  CAN  A1JA6 11 
A1JA6 CAW  C12 C  0 1 N N N N N N 50.824 -35.985 -8.362 -4.858 0.516  2.145  CAW  A1JA6 12 
A1JA6 CAX  C13 C  0 1 N N N N N N 50.853 -34.663 -7.618 -3.843 1.323  2.959  CAX  A1JA6 13 
A1JA6 CAY  C14 C  0 1 Y N N N N N 49.861 -33.420 -3.289 0.562  0.508  3.075  CAY  A1JA6 14 
A1JA6 CAZ  C15 C  0 1 Y N N N N N 49.107 -33.178 -2.149 1.819  0.204  2.586  CAZ  A1JA6 15 
A1JA6 CBA  C16 C  0 1 N N N N N N 49.680 -33.517 -0.777 2.570  -0.984 3.129  CBA  A1JA6 16 
A1JA6 CBC  C17 C  0 1 N N N N N N 51.424 -31.821 -0.965 2.763  -3.392 2.974  CBC  A1JA6 17 
A1JA6 CBD  C18 C  0 1 N N N N N N 52.128 -30.615 -0.304 2.280  -4.622 2.202  CBD  A1JA6 18 
A1JA6 CBE  C19 C  0 1 N N N N N N 52.568 -30.977 1.112  2.767  -4.533 0.753  CBE  A1JA6 19 
A1JA6 CBF  C20 C  0 1 N N N N N N 53.162 -29.733 1.785  2.236  -5.729 -0.039 CBF  A1JA6 20 
A1JA6 CBH  C21 C  0 1 N N N N N N 54.402 -29.181 3.869  2.469  -6.672 -2.274 CBH  A1JA6 21 
A1JA6 CBI  C22 C  0 1 N N N N N N 55.061 -29.675 5.150  3.048  -6.650 -3.665 CBI  A1JA6 22 
A1JA6 CBK  C23 C  0 1 N N N N N N 51.378 -31.471 1.886  2.250  -3.234 0.127  CBK  A1JA6 23 
A1JA6 CBL  C24 C  0 1 N N N N N N 50.691 -32.630 1.178  2.734  -2.045 0.960  CBL  A1JA6 24 
A1JA6 CBM  C25 C  0 1 Y N N N N N 47.843 -32.616 -2.253 2.384  0.982  1.596  CBM  A1JA6 25 
A1JA6 CBN  C26 C  0 1 Y N N N N N 45.646 -30.696 -2.716 3.558  2.620  -0.464 CBN  A1JA6 26 
A1JA6 NAL  N1  N  0 1 N N N N N N 50.086 -34.695 -6.382 -2.521 1.223  2.326  NAL  A1JA6 27 
A1JA6 NAO  N2  N  0 1 N N N N N N 51.154 -37.116 -7.519 -4.897 1.028  0.768  NAO  A1JA6 28 
A1JA6 NBB  N3  N  0 1 N N N N N N 50.270 -32.321 -0.189 2.241  -2.176 2.337  NBB  A1JA6 29 
A1JA6 NBG  N4  N  0 1 N N N N N N 53.794 -30.156 3.018  2.798  -5.708 -1.392 NBG  A1JA6 30 
A1JA6 OBJ  O1  O  0 1 N N N N N N 54.398 -28.038 3.550  1.706  -7.557 -1.949 OBJ  A1JA6 31 
A1JA6 CLAA CL1 CL 0 0 N N N N N N 43.997 -28.797 -1.656 5.688  3.024  -2.082 CLAA A1JA6 32 
A1JA6 CLAE CL2 CL 0 0 N N N N N N 42.914 -31.515 -6.174 1.304  6.181  -2.070 CLAE A1JA6 33 
A1JA6 HAC  H1  H  0 1 N N N N N N 42.668 -29.738 -3.986 3.864  5.115  -2.715 HAC  A1JA6 34 
A1JA6 HAF  H2  H  0 1 N N N N N N 45.429 -32.637 -5.467 0.622  4.269  -0.075 HAF  A1JA6 35 
A1JA6 HAI  H3  H  0 1 N N N N N N 47.722 -32.260 -5.612 -0.120 3.236  1.210  HAI  A1JA6 36 
A1JA6 HAK  H4  H  0 1 N N N N N N 51.250 -33.176 -5.560 -1.570 1.604  4.160  HAK  A1JA6 37 
A1JA6 HAL  H5  H  0 1 N N N N N N 49.870 -32.633 -6.574 -1.671 2.999  3.059  HAL  A1JA6 38 
A1JA6 HAM  H6  H  0 1 N N N N N N 51.177 -35.200 -4.691 -1.572 1.639  0.497  HAM  A1JA6 39 
A1JA6 HAN  H7  H  0 1 N N N N N N 49.759 -36.245 -5.042 -2.854 2.784  0.959  HAN  A1JA6 40 
A1JA6 HAP  H8  H  0 1 N N N N N N 51.544 -37.632 -5.544 -3.626 1.326  -0.879 HAP  A1JA6 41 
A1JA6 HAO  H9  H  0 1 N N N N N N 52.540 -36.293 -6.208 -3.265 -0.116 0.101  HAO  A1JA6 42 
A1JA6 HA3  H10 H  0 1 N N N N N N 49.814 -36.135 -8.771 -4.564 -0.534 2.134  HA3  A1JA6 43 
A1JA6 HA2  H11 H  0 1 N N N N N N 51.550 -35.939 -9.187 -5.846 0.612  2.596  HA2  A1JA6 44 
A1JA6 HA5  H12 H  0 1 N N N N N N 51.898 -34.418 -7.377 -4.153 2.367  2.992  HA5  A1JA6 45 
A1JA6 HA4  H13 H  0 1 N N N N N N 50.435 -33.883 -8.271 -3.792 0.925  3.973  HA4  A1JA6 46 
A1JA6 HA6  H14 H  0 1 N N N N N N 50.849 -33.846 -3.197 0.121  -0.106 3.846  HA6  A1JA6 47 
A1JA6 HBA  H15 H  0 1 N N N N N N 48.875 -33.888 -0.125 3.642  -0.793 3.072  HBA  A1JA6 48 
A1JA6 HBB  H16 H  0 1 N N N N N N 50.453 -34.293 -0.884 2.286  -1.149 4.169  HBB  A1JA6 49 
A1JA6 HBC  H17 H  0 1 N N N N N N 51.069 -31.516 -1.961 2.406  -3.445 4.002  HBC  A1JA6 50 
A1JA6 HBD  H18 H  0 1 N N N N N N 52.154 -32.637 -1.070 3.853  -3.365 2.969  HBD  A1JA6 51 
A1JA6 HBF  H19 H  0 1 N N N N N N 53.010 -30.337 -0.899 2.680  -5.523 2.666  HBF  A1JA6 52 
A1JA6 HBE  H20 H  0 1 N N N N N N 51.431 -29.765 -0.262 1.190  -4.656 2.218  HBE  A1JA6 53 
A1JA6 HBG  H21 H  0 1 N N N N N N 53.334 -31.766 1.066  3.857  -4.539 0.734  HBG  A1JA6 54 
A1JA6 HBI  H22 H  0 1 N N N N N N 53.907 -29.269 1.122  2.525  -6.654 0.460  HBI  A1JA6 55 
A1JA6 HBH  H23 H  0 1 N N N N N N 52.364 -29.008 2.003  1.149  -5.673 -0.097 HBH  A1JA6 56 
A1JA6 HBJ  H24 H  0 1 N N N N N N 55.504 -28.823 5.687  3.982  -7.211 -3.679 HBJ  A1JA6 57 
A1JA6 HBL  H25 H  0 1 N N N N N N 54.306 -30.158 5.788  2.341  -7.104 -4.360 HBL  A1JA6 58 
A1JA6 HBK  H26 H  0 1 N N N N N N 55.849 -30.401 4.900  3.238  -5.619 -3.963 HBK  A1JA6 59 
A1JA6 HBN  H27 H  0 1 N N N N N N 51.712 -31.807 2.879  2.629  -3.145 -0.891 HBN  A1JA6 60 
A1JA6 HBM  H28 H  0 1 N N N N N N 50.659 -30.646 2.001  1.160  -3.248 0.110  HBM  A1JA6 61 
A1JA6 HBO  H29 H  0 1 N N N N N N 49.801 -32.913 1.759  3.824  -2.025 0.964  HBO  A1JA6 62 
A1JA6 HBP  H30 H  0 1 N N N N N N 51.391 -33.478 1.142  2.356  -1.120 0.525  HBP  A1JA6 63 
A1JA6 HBQ  H31 H  0 1 N N N N N N 47.264 -32.403 -1.366 3.364  0.741  1.211  HBQ  A1JA6 64 
A1JA6 HBR  H32 H  0 1 N N N N N N 46.306 -30.484 -1.888 4.098  1.765  -0.085 HBR  A1JA6 65 
A1JA6 HBW  H37 H  0 1 N N N N N N 53.805 -31.123 3.272  3.408  -5.000 -1.652 HBW  A1JA6 66 
A1JA6 C1   C27 C  0 1 N N N N N N ?      ?       ?      -5.915 0.328  -0.026 C1   A1JA6 67 
A1JA6 C2   C28 C  0 1 N N N N N N ?      ?       ?      -6.013 0.970  -1.413 C2   A1JA6 68 
A1JA6 C3   C29 C  0 1 N N N N N N ?      ?       ?      -7.031 0.199  -2.256 C3   A1JA6 69 
A1JA6 N1   N5  N  0 1 N N N N N N ?      ?       ?      -6.608 -1.203 -2.375 N1   A1JA6 70 
A1JA6 C5   C30 C  0 1 N N N N N N ?      ?       ?      -6.553 -1.854 -1.059 C5   A1JA6 71 
A1JA6 C6   C31 C  0 1 N N N N N N ?      ?       ?      -5.521 -1.144 -0.181 C6   A1JA6 72 
A1JA6 C7   C32 C  0 1 N N N N N N ?      ?       ?      -7.487 -1.942 -3.291 C7   A1JA6 73 
A1JA6 H1   H34 H  0 1 N N N N N N ?      ?       ?      -6.880 0.397  0.476  H1   A1JA6 74 
A1JA6 H2   H35 H  0 1 N N N N N N ?      ?       ?      -6.335 2.006  -1.312 H2   A1JA6 75 
A1JA6 H3   H36 H  0 1 N N N N N N ?      ?       ?      -5.038 0.937  -1.899 H3   A1JA6 76 
A1JA6 H4   H37 H  0 1 N N N N N N ?      ?       ?      -8.008 0.244  -1.776 H4   A1JA6 77 
A1JA6 H5   H38 H  0 1 N N N N N N ?      ?       ?      -7.092 0.644  -3.249 H5   A1JA6 78 
A1JA6 H6   H39 H  0 1 N N N N N N ?      ?       ?      -7.533 -1.799 -0.585 H6   A1JA6 79 
A1JA6 H7   H40 H  0 1 N N N N N N ?      ?       ?      -6.267 -2.898 -1.183 H7   A1JA6 80 
A1JA6 H8   H41 H  0 1 N N N N N N ?      ?       ?      -4.538 -1.210 -0.647 H8   A1JA6 81 
A1JA6 H9   H42 H  0 1 N N N N N N ?      ?       ?      -5.491 -1.617 0.801  H9   A1JA6 82 
A1JA6 H10  H43 H  0 1 N N N N N N ?      ?       ?      -7.452 -1.482 -4.278 H10  A1JA6 83 
A1JA6 H11  H44 H  0 1 N N N N N N ?      ?       ?      -7.152 -2.977 -3.360 H11  A1JA6 84 
A1JA6 H12  H45 H  0 1 N N N N N N ?      ?       ?      -8.509 -1.916 -2.914 H12  A1JA6 85 
# 
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 
A1JA6 CAW  CAX  SING N N 1  
A1JA6 CAW  NAO  SING N N 2  
A1JA6 CAX  NAL  SING N N 3  
A1JA6 NAO  CAN  SING N N 4  
A1JA6 NAL  CAK  SING N N 5  
A1JA6 NAL  CAM  SING N N 6  
A1JA6 CLAE CAD  SING N N 7  
A1JA6 CAN  CAM  SING N N 8  
A1JA6 CAK  CAJ  SING N N 9  
A1JA6 CAD  CAF  DOUB Y N 10 
A1JA6 CAD  CAC  SING Y N 11 
A1JA6 CAF  CAG  SING Y N 12 
A1JA6 CAI  CAJ  DOUB Y N 13 
A1JA6 CAI  CAH  SING Y N 14 
A1JA6 CAJ  CAY  SING Y N 15 
A1JA6 CAC  CAB  DOUB Y N 16 
A1JA6 CAG  CAH  SING N N 17 
A1JA6 CAG  CBN  DOUB Y N 18 
A1JA6 CAH  CBM  DOUB Y N 19 
A1JA6 CAY  CAZ  DOUB Y N 20 
A1JA6 CAB  CBN  SING Y N 21 
A1JA6 CAB  CLAA SING N N 22 
A1JA6 CBM  CAZ  SING Y N 23 
A1JA6 CAZ  CBA  SING N N 24 
A1JA6 CBC  CBD  SING N N 25 
A1JA6 CBC  NBB  SING N N 26 
A1JA6 CBA  NBB  SING N N 27 
A1JA6 CBD  CBE  SING N N 28 
A1JA6 NBB  CBL  SING N N 29 
A1JA6 CBE  CBF  SING N N 30 
A1JA6 CBE  CBK  SING N N 31 
A1JA6 CBL  CBK  SING N N 32 
A1JA6 CBF  NBG  SING N N 33 
A1JA6 NBG  CBH  SING N N 34 
A1JA6 OBJ  CBH  DOUB N N 35 
A1JA6 CBH  CBI  SING N N 36 
A1JA6 CAC  HAC  SING N N 37 
A1JA6 CAF  HAF  SING N N 38 
A1JA6 CAI  HAI  SING N N 39 
A1JA6 CAK  HAK  SING N N 40 
A1JA6 CAK  HAL  SING N N 41 
A1JA6 CAM  HAM  SING N N 42 
A1JA6 CAM  HAN  SING N N 43 
A1JA6 CAN  HAP  SING N N 44 
A1JA6 CAN  HAO  SING N N 45 
A1JA6 CAW  HA3  SING N N 46 
A1JA6 CAW  HA2  SING N N 47 
A1JA6 CAX  HA5  SING N N 48 
A1JA6 CAX  HA4  SING N N 49 
A1JA6 CAY  HA6  SING N N 50 
A1JA6 CBA  HBA  SING N N 51 
A1JA6 CBA  HBB  SING N N 52 
A1JA6 CBC  HBC  SING N N 53 
A1JA6 CBC  HBD  SING N N 54 
A1JA6 CBD  HBF  SING N N 55 
A1JA6 CBD  HBE  SING N N 56 
A1JA6 CBE  HBG  SING N N 57 
A1JA6 CBF  HBI  SING N N 58 
A1JA6 CBF  HBH  SING N N 59 
A1JA6 CBI  HBJ  SING N N 60 
A1JA6 CBI  HBL  SING N N 61 
A1JA6 CBI  HBK  SING N N 62 
A1JA6 CBK  HBN  SING N N 63 
A1JA6 CBK  HBM  SING N N 64 
A1JA6 CBL  HBO  SING N N 65 
A1JA6 CBL  HBP  SING N N 66 
A1JA6 CBM  HBQ  SING N N 67 
A1JA6 CBN  HBR  SING N N 68 
A1JA6 NBG  HBW  SING N N 69 
A1JA6 NAO  C1   SING N N 70 
A1JA6 C1   C2   SING N N 71 
A1JA6 C2   C3   SING N N 72 
A1JA6 C3   N1   SING N N 73 
A1JA6 N1   C5   SING N N 74 
A1JA6 C5   C6   SING N N 75 
A1JA6 C6   C1   SING N N 76 
A1JA6 N1   C7   SING N N 77 
A1JA6 C1   H1   SING N N 78 
A1JA6 C2   H2   SING N N 79 
A1JA6 C2   H3   SING N N 80 
A1JA6 C3   H4   SING N N 81 
A1JA6 C3   H5   SING N N 82 
A1JA6 C5   H6   SING N N 83 
A1JA6 C5   H7   SING N N 84 
A1JA6 C6   H8   SING N N 85 
A1JA6 C6   H9   SING N N 86 
A1JA6 C7   H10  SING N N 87 
A1JA6 C7   H11  SING N N 88 
A1JA6 C7   H12  SING N N 89 
# 
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 
A1JA6 InChI            InChI                1.06  "InChI=1S/C32H45Cl2N5O/c1-24(40)35-21-25-3-9-37(10-4-25)22-26-15-27(17-28(16-26)29-18-30(33)20-31(34)19-29)23-38-11-13-39(14-12-38)32-5-7-36(2)8-6-32/h15-20,25,32H,3-14,21-23H2,1-2H3,(H,35,40)" 
A1JA6 InChIKey         InChI                1.06  CZHJIRYUHXUOHG-UHFFFAOYSA-N                                                                                                                                                                       
A1JA6 SMILES_CANONICAL CACTVS               3.385 "CN1CCC(CC1)N2CCN(CC2)Cc3cc(CN4CCC(CC4)CNC(C)=O)cc(c3)c5cc(Cl)cc(Cl)c5"                                                                                                                           
A1JA6 SMILES           CACTVS               3.385 "CN1CCC(CC1)N2CCN(CC2)Cc3cc(CN4CCC(CC4)CNC(C)=O)cc(c3)c5cc(Cl)cc(Cl)c5"                                                                                                                           
A1JA6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)C5CCN(CC5)C"                                                                                                                           
A1JA6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)C5CCN(CC5)C"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JA6 
_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-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methyl]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 
A1JA6 "Create component" 2025-04-14 PDBE 
A1JA6 "Initial release"  2025-12-24 RCSB 
# 
