data_A1JA3
# 
_chem_comp.id                                    A1JA3 
_chem_comp.name                                  "~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H37 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                        566.564 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JA3 
_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        9QWE 
_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 
A1JA3 C4   C1  C  0 1 Y N N N N N 43.851 -31.150 -4.841  -1.564 4.095  -0.388 C4   A1JA3 1  
A1JA3 C6   C2  C  0 1 Y N N N N N 45.029 -31.855 -4.710  -1.413 2.757  -0.082 C6   A1JA3 2  
A1JA3 C7   C3  C  0 1 Y N N N N N 45.880 -31.579 -3.643  -0.258 2.319  0.564  C7   A1JA3 3  
A1JA3 C8   C4  C  0 1 Y N N N N N 47.182 -32.270 -3.508  -0.090 0.882  0.894  C8   A1JA3 4  
A1JA3 C10  C5  C  0 1 Y N N N N N 49.205 -33.184 -4.498  -0.928 -1.368 0.876  C10  A1JA3 5  
A1JA3 N12  N1  N  0 1 N N N N N N 49.280 -33.609 -6.987  -2.956 -2.473 1.629  N12  A1JA3 6  
A1JA3 C13  C6  C  0 1 N N N N N N 50.193 -33.777 -8.153  -3.693 -1.216 1.823  C13  A1JA3 7  
A1JA3 C17  C7  C  0 1 Y N N N N N 46.836 -36.059 -10.663 -7.294 -2.744 -1.077 C17  A1JA3 8  
A1JA3 C20  C8  C  0 1 Y N N N N N 47.850 -35.136 -12.990 -7.096 -0.416 -2.480 C20  A1JA3 9  
A1JA3 C21  C9  C  0 1 Y N N N N N 48.262 -34.548 -11.811 -6.242 -0.620 -1.417 C21  A1JA3 10 
A1JA3 C22  C10 C  0 1 N N N N N N 48.219 -35.464 -8.269  -4.743 -3.317 0.184  C22  A1JA3 11 
A1JA3 C24  C11 C  0 1 Y N N N N N 49.690 -33.455 -3.225  0.223  -1.799 1.513  C24  A1JA3 12 
A1JA3 C26  C12 C  0 1 N N N N N N 49.502 -33.400 -0.723  2.465  -1.371 2.539  C26  A1JA3 13 
A1JA3 C28  C13 C  0 1 N N N N N N 51.387 -31.793 -0.966  4.612  -2.421 2.157  C28  A1JA3 14 
A1JA3 C11  C14 C  0 1 N N N N N N 50.061 -33.450 -5.707  -2.004 -2.359 0.516  C11  A1JA3 15 
A1JA3 C14  C15 C  0 1 N N N N N N 49.375 -33.639 -9.426  -4.555 -0.938 0.589  C14  A1JA3 16 
A1JA3 C16  C16 C  0 1 Y N N N N N 47.750 -35.016 -10.607 -6.331 -1.811 -0.695 C16  A1JA3 17 
A1JA3 C18  C17 C  0 1 Y N N N N N 46.486 -36.582 -11.890 -8.114 -2.461 -2.149 C18  A1JA3 18 
A1JA3 C2   C18 C  0 1 Y N N N N N 44.331 -29.909 -2.891  0.577  4.570  0.587  C2   A1JA3 19 
A1JA3 C23  C19 C  0 1 N N N N N N 48.313 -34.746 -6.921  -3.881 -3.595 1.418  C23  A1JA3 20 
A1JA3 C25  C20 C  0 1 Y N N N N N 48.949 -33.144 -2.092  1.215  -0.894 1.846  C25  A1JA3 21 
A1JA3 C29  C21 C  0 1 N N N N N N 52.082 -30.581 -0.348  5.570  -2.911 1.069  C29  A1JA3 22 
A1JA3 C3   C22 C  0 1 Y N N N N N 43.477 -30.170 -3.943  -0.572 5.000  -0.055 C3   A1JA3 23 
A1JA3 C30  C23 C  0 1 N N N N N N 52.546 -30.910 1.064   6.060  -1.714 0.249  C30  A1JA3 24 
A1JA3 C31  C24 C  0 1 N N N N N N 53.288 -29.747 1.697   6.970  -2.204 -0.878 C31  A1JA3 25 
A1JA3 C33  C25 C  0 1 N N N N N N 54.410 -29.198 3.800   8.370  -1.243 -2.626 C33  A1JA3 26 
A1JA3 C34  C26 C  0 1 N N N N N N 54.995 -29.727 5.077   8.948  -0.057 -3.355 C34  A1JA3 27 
A1JA3 C36  C27 C  0 1 N N N N N N 51.340 -31.316 1.897   4.852  -0.987 -0.348 C36  A1JA3 28 
A1JA3 C37  C28 C  0 1 N N N N N N 50.662 -32.523 1.266   3.914  -0.553 0.781  C37  A1JA3 29 
A1JA3 C38  C29 C  0 1 Y N N N N N 47.700 -32.557 -2.247  1.064  0.443  1.540  C38  A1JA3 30 
A1JA3 C39  C30 C  0 1 Y N N N N N 45.516 -30.593 -2.726  0.738  3.234  0.897  C39  A1JA3 31 
A1JA3 C9   C31 C  0 1 Y N N N N N 47.952 -32.596 -4.625  -1.089 -0.033 0.566  C9   A1JA3 32 
A1JA3 N15  N2  N  0 1 N N N N N N 48.197 -34.510 -9.382  -5.480 -2.061 0.377  N15  A1JA3 33 
A1JA3 N19  N3  N  0 1 Y N N N N N 46.974 -36.141 -13.051 -7.995 -1.324 -2.810 N19  A1JA3 34 
A1JA3 N27  N4  N  0 1 N N N N N N 50.219 -32.212 -0.128  3.474  -1.734 1.535  N27  A1JA3 35 
A1JA3 N32  N5  N  0 1 N N N N N N 53.884 -30.102 2.976   7.532  -1.052 -1.587 N32  A1JA3 36 
A1JA3 O35  O1  O  0 1 N N N N N N 54.407 -28.001 3.533   8.658  -2.368 -2.974 O35  A1JA3 37 
A1JA3 CL1  CL1 CL 0 0 N N N N N N 43.917 -28.656 -1.752  1.817  5.712  1.001  CL1  A1JA3 38 
A1JA3 CL5  CL2 CL 0 0 N N N N N N 42.809 -31.502 -6.189  -2.999 4.642  -1.199 CL5  A1JA3 39 
A1JA3 H6   H1  H  0 1 N N N N N N 45.290 -32.616 -5.430  -2.188 2.051  -0.343 H6   A1JA3 40 
A1JA3 H13A H3  H  0 0 N N N N N N 50.661 -34.772 -8.118  -4.333 -1.301 2.701  H13A A1JA3 41 
A1JA3 H13B H4  H  0 0 N N N N N N 50.974 -33.003 -8.128  -2.987 -0.399 1.965  H13B A1JA3 42 
A1JA3 H17  H5  H  0 1 N N N N N N 46.404 -36.456 -9.756  -7.394 -3.678 -0.543 H17  A1JA3 43 
A1JA3 H20  H6  H  0 1 N N N N N N 48.260 -34.761 -13.916 -7.034 0.503  -3.044 H20  A1JA3 44 
A1JA3 H21  H7  H  0 1 N N N N N N 48.973 -33.735 -11.824 -5.514 0.131  -1.147 H21  A1JA3 45 
A1JA3 H22A H8  H  0 0 N N N N N N 47.296 -36.063 -8.292  -4.104 -3.232 -0.695 H22A A1JA3 46 
A1JA3 H22B H9  H  0 0 N N N N N N 49.089 -36.127 -8.383  -5.450 -4.135 0.042  H22B A1JA3 47 
A1JA3 H24  H10 H  0 1 N N N N N N 50.660 -33.916 -3.114  0.347  -2.845 1.750  H24  A1JA3 48 
A1JA3 H26A H11 H  0 0 N N N N N N 48.670 -33.673 -0.057  2.854  -0.575 3.174  H26A A1JA3 49 
A1JA3 H26B H12 H  0 0 N N N N N N 50.211 -34.238 -0.786  2.231  -2.243 3.151  H26B A1JA3 50 
A1JA3 H28A H13 H  0 0 N N N N N N 51.034 -31.532 -1.975  4.251  -3.273 2.733  H28A A1JA3 51 
A1JA3 H28B H14 H  0 0 N N N N N N 52.103 -32.626 -1.032  5.136  -1.732 2.819  H28B A1JA3 52 
A1JA3 H11A H15 H  0 0 N N N N N N 50.630 -34.375 -5.532  -2.528 -2.019 -0.377 H11A A1JA3 53 
A1JA3 H11B H16 H  0 0 N N N N N N 50.758 -32.608 -5.829  -1.553 -3.332 0.324  H11B A1JA3 54 
A1JA3 H14B H17 H  0 0 N N N N N N 49.999 -33.918 -10.288 -5.124 -0.022 0.742  H14B A1JA3 55 
A1JA3 H14A H18 H  0 0 N N N N N N 49.048 -32.594 -9.533  -3.914 -0.826 -0.285 H14A A1JA3 56 
A1JA3 H18  H19 H  0 1 N N N N N N 45.776 -37.395 -11.913 -8.863 -3.178 -2.452 H18  A1JA3 57 
A1JA3 H23B H20 H  0 0 N N N N N N 47.320 -34.358 -6.650  -3.312 -4.512 1.265  H23B A1JA3 58 
A1JA3 H23A H21 H  0 0 N N N N N N 48.649 -35.461 -6.155  -4.523 -3.707 2.292  H23A A1JA3 59 
A1JA3 H29A H22 H  0 0 N N N N N N 52.952 -30.307 -0.963  6.423  -3.408 1.532  H29A A1JA3 60 
A1JA3 H29B H23 H  0 0 N N N N N N 51.378 -29.736 -0.312  5.051  -3.612 0.415  H29B A1JA3 61 
A1JA3 H3   H24 H  0 1 N N N N N N 42.550 -29.628 -4.060  -0.693 6.046  -0.296 H3   A1JA3 62 
A1JA3 H30  H25 H  0 1 N N N N N N 53.232 -31.768 1.010   6.614  -1.033 0.895  H30  A1JA3 63 
A1JA3 H31B H26 H  0 0 N N N N N N 54.086 -29.422 1.013   7.779  -2.802 -0.458 H31B A1JA3 64 
A1JA3 H31A H27 H  0 0 N N N N N N 52.580 -28.920 1.854   6.392  -2.812 -1.574 H31A A1JA3 65 
A1JA3 H34A H28 H  0 0 N N N N N N 55.388 -28.891 5.675   9.526  0.551  -2.660 H34A A1JA3 66 
A1JA3 H34C H29 H  0 0 N N N N N N 54.215 -30.251 5.648   9.597  -0.406 -4.159 H34C A1JA3 67 
A1JA3 H34B H30 H  0 0 N N N N N N 55.811 -30.427 4.844   8.139  0.541  -3.776 H34B A1JA3 68 
A1JA3 H36B H31 H  0 0 N N N N N N 51.669 -31.572 2.915   5.191  -0.108 -0.897 H36B A1JA3 69 
A1JA3 H36A H32 H  0 0 N N N N N N 50.628 -30.479 1.941   4.321  -1.657 -1.024 H36A A1JA3 70 
A1JA3 H37A H33 H  0 0 N N N N N N 49.786 -32.801 1.870   4.442  0.129  1.449  H37A A1JA3 71 
A1JA3 H37B H34 H  0 0 N N N N N N 51.371 -33.363 1.240   3.046  -0.047 0.358  H37B A1JA3 72 
A1JA3 H38  H35 H  0 1 N N N N N N 47.117 -32.318 -1.370  1.839  1.149  1.801  H38  A1JA3 73 
A1JA3 H39  H36 H  0 1 N N N N N N 46.161 -30.366 -1.890  1.634  2.899  1.398  H39  A1JA3 74 
A1JA3 H9   H37 H  0 1 N N N N N N 47.565 -32.387 -5.611  -1.987 0.302  0.069  H9   A1JA3 75 
A1JA3 H32  H39 H  0 1 N N N N N N 53.899 -31.064 3.247   7.302  -0.151 -1.309 H32  A1JA3 76 
# 
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 
A1JA3 N19 C20  DOUB Y N 1  
A1JA3 N19 C18  SING Y N 2  
A1JA3 C20 C21  SING Y N 3  
A1JA3 C18 C17  DOUB Y N 4  
A1JA3 C21 C16  DOUB Y N 5  
A1JA3 C17 C16  SING Y N 6  
A1JA3 C16 N15  SING N N 7  
A1JA3 C14 N15  SING N N 8  
A1JA3 C14 C13  SING N N 9  
A1JA3 N15 C22  SING N N 10 
A1JA3 C22 C23  SING N N 11 
A1JA3 C13 N12  SING N N 12 
A1JA3 N12 C23  SING N N 13 
A1JA3 N12 C11  SING N N 14 
A1JA3 CL5 C4   SING N N 15 
A1JA3 C11 C10  SING N N 16 
A1JA3 C4  C6   DOUB Y N 17 
A1JA3 C4  C3   SING Y N 18 
A1JA3 C6  C7   SING Y N 19 
A1JA3 C9  C10  DOUB Y N 20 
A1JA3 C9  C8   SING Y N 21 
A1JA3 C10 C24  SING Y N 22 
A1JA3 C3  C2   DOUB Y N 23 
A1JA3 C7  C8   SING N N 24 
A1JA3 C7  C39  DOUB Y N 25 
A1JA3 C8  C38  DOUB Y N 26 
A1JA3 C24 C25  DOUB Y N 27 
A1JA3 C2  C39  SING Y N 28 
A1JA3 C2  CL1  SING N N 29 
A1JA3 C38 C25  SING Y N 30 
A1JA3 C25 C26  SING N N 31 
A1JA3 C28 C29  SING N N 32 
A1JA3 C28 N27  SING N N 33 
A1JA3 C26 N27  SING N N 34 
A1JA3 C29 C30  SING N N 35 
A1JA3 N27 C37  SING N N 36 
A1JA3 C30 C31  SING N N 37 
A1JA3 C30 C36  SING N N 38 
A1JA3 C37 C36  SING N N 39 
A1JA3 C31 N32  SING N N 40 
A1JA3 N32 C33  SING N N 41 
A1JA3 O35 C33  DOUB N N 42 
A1JA3 C33 C34  SING N N 43 
A1JA3 C6  H6   SING N N 44 
A1JA3 C13 H13A SING N N 45 
A1JA3 C13 H13B SING N N 46 
A1JA3 C17 H17  SING N N 47 
A1JA3 C20 H20  SING N N 48 
A1JA3 C21 H21  SING N N 49 
A1JA3 C22 H22A SING N N 50 
A1JA3 C22 H22B SING N N 51 
A1JA3 C24 H24  SING N N 52 
A1JA3 C26 H26A SING N N 53 
A1JA3 C26 H26B SING N N 54 
A1JA3 C28 H28A SING N N 55 
A1JA3 C28 H28B SING N N 56 
A1JA3 C11 H11A SING N N 57 
A1JA3 C11 H11B SING N N 58 
A1JA3 C14 H14B SING N N 59 
A1JA3 C14 H14A SING N N 60 
A1JA3 C18 H18  SING N N 61 
A1JA3 C23 H23B SING N N 62 
A1JA3 C23 H23A SING N N 63 
A1JA3 C29 H29A SING N N 64 
A1JA3 C29 H29B SING N N 65 
A1JA3 C3  H3   SING N N 66 
A1JA3 C30 H30  SING N N 67 
A1JA3 C31 H31B SING N N 68 
A1JA3 C31 H31A SING N N 69 
A1JA3 C34 H34A SING N N 70 
A1JA3 C34 H34C SING N N 71 
A1JA3 C34 H34B SING N N 72 
A1JA3 C36 H36B SING N N 73 
A1JA3 C36 H36A SING N N 74 
A1JA3 C37 H37A SING N N 75 
A1JA3 C37 H37B SING N N 76 
A1JA3 C38 H38  SING N N 77 
A1JA3 C39 H39  SING N N 78 
A1JA3 C9  H9   SING N N 79 
A1JA3 N32 H32  SING N N 80 
# 
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 
A1JA3 InChI            InChI                1.06  "InChI=1S/C31H37Cl2N5O/c1-23(39)35-20-24-4-8-36(9-5-24)21-25-14-26(16-27(15-25)28-17-29(32)19-30(33)18-28)22-37-10-12-38(13-11-37)31-2-6-34-7-3-31/h2-3,6-7,14-19,24H,4-5,8-13,20-22H2,1H3,(H,35,39)" 
A1JA3 InChIKey         InChI                1.06  SNVXMRYCRVZGRY-UHFFFAOYSA-N                                                                                                                                                                           
A1JA3 SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCC1CCN(CC1)Cc2cc(CN3CCN(CC3)c4ccncc4)cc(c2)c5cc(Cl)cc(Cl)c5"                                                                                                                                  
A1JA3 SMILES           CACTVS               3.385 "CC(=O)NCC1CCN(CC1)Cc2cc(CN3CCN(CC3)c4ccncc4)cc(c2)c5cc(Cl)cc(Cl)c5"                                                                                                                                  
A1JA3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)c5ccncc5"                                                                                                                                  
A1JA3 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)c5ccncc5"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JA3 
_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-pyridin-4-ylpiperazin-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 
A1JA3 "Create component" 2025-04-14 PDBE 
A1JA3 "Initial release"  2025-12-24 RCSB 
# 
