data_A1JA2
# 
_chem_comp.id                                    A1JA2 
_chem_comp.name                                  "1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-4-yl-piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H34 Cl2 N6" 
_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                        573.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JA2 
_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        9QWD 
_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 
A1JA2 C4   C1  C  0 1 Y N N N N N 44.629 -30.131 -2.845  -2.406 5.120  -0.099 C4   A1JA2 1  
A1JA2 C6   C2  C  0 1 Y N N N N N 45.839 -30.775 -2.691  -1.418 4.158  -0.190 C6   A1JA2 2  
A1JA2 C7   C3  C  0 1 Y N N N N N 46.229 -31.752 -3.609  -1.766 2.811  -0.262 C7   A1JA2 3  
A1JA2 C8   C4  C  0 1 Y N N N N N 45.373 -32.054 -4.669  -3.109 2.440  -0.241 C8   A1JA2 4  
A1JA2 C10  C5  C  0 1 Y N N N N N 48.009 -32.686 -2.136  0.634  2.144  -0.382 C10  A1JA2 5  
A1JA2 C15  C6  C  0 1 N N N N N N 52.183 -30.401 -0.526  5.903  1.340  0.166  C15  A1JA2 6  
A1JA2 C17  C7  C  0 1 N N N N N N 51.634 -30.973 1.757   4.582  -0.613 0.714  C17  A1JA2 7  
A1JA2 C20  C8  C  0 1 Y N N N N N 55.001 -30.648 0.088   7.046  -2.138 0.538  C20  A1JA2 8  
A1JA2 C21  C9  C  0 1 Y N N N N N 56.310 -30.999 0.350   7.988  -2.909 -0.110 C21  A1JA2 9  
A1JA2 C24  C10 C  0 1 Y N N N N N 54.445 -31.451 2.253   7.639  -0.329 -0.915 C24  A1JA2 10 
A1JA2 C26  C11 C  0 1 Y N N N N N 49.517 -33.531 -4.316  -0.069 -0.534 -0.536 C26  A1JA2 11 
A1JA2 C11  C12 C  0 1 Y N N N N N 49.235 -33.301 -1.922  1.613  1.175  -0.474 C11  A1JA2 12 
A1JA2 C12  C13 C  0 1 N N N N N N 49.804 -33.411 -0.534  3.066  1.574  -0.490 C12  A1JA2 13 
A1JA2 C14  C14 C  0 1 N N N N N N 51.593 -31.724 -1.012  4.915  2.222  0.933  C14  A1JA2 14 
A1JA2 C18  C15 C  0 1 N N N N N N 51.057 -32.303 1.309   3.595  0.269  1.481  C18  A1JA2 15 
A1JA2 C19  C16 C  0 1 Y N N N N N 54.032 -30.875 1.058   6.859  -0.816 0.134  C19  A1JA2 16 
A1JA2 C2   C17 C  0 1 Y N N N N N 44.170 -31.387 -4.787  -4.089 3.409  -0.150 C2   A1JA2 17 
A1JA2 C23  C18 C  0 1 Y N N N N N 55.779 -31.768 2.422   8.560  -1.166 -1.510 C23  A1JA2 18 
A1JA2 C25  C19 C  0 1 Y N N N N N 49.974 -33.722 -3.019  1.263  -0.161 -0.550 C25  A1JA2 19 
A1JA2 C27  C20 C  0 1 N N N N N N 50.429 -33.883 -5.470  -0.444 -1.991 -0.619 C27  A1JA2 20 
A1JA2 C29  C21 C  0 1 N N N N N N 48.565 -35.087 -6.737  -1.635 -1.954 1.489  C29  A1JA2 21 
A1JA2 C3   C22 C  0 1 Y N N N N N 43.774 -30.420 -3.887  -3.739 4.746  -0.073 C3   A1JA2 22 
A1JA2 C30  C23 C  0 1 N N N N N N 47.725 -34.877 -7.998  -2.961 -2.327 0.824  C30  A1JA2 23 
A1JA2 C32  C24 C  0 1 N N N N N N 49.388 -33.481 -9.104  -1.980 -4.391 0.025  C32  A1JA2 24 
A1JA2 C33  C25 C  0 1 N N N N N N 49.557 -33.029 -7.660  -0.653 -4.017 0.691  C33  A1JA2 25 
A1JA2 C34  C26 C  0 1 Y N N N N N 48.147 -35.125 -10.436 -4.317 -4.168 0.245  C34  A1JA2 26 
A1JA2 C35  C27 C  0 1 Y N N N N N 48.759 -34.669 -11.596 -5.511 -3.714 0.804  C35  A1JA2 27 
A1JA2 C36  C28 C  0 1 Y N N N N N 48.309 -35.127 -12.820 -6.707 -4.111 0.245  C36  A1JA2 28 
A1JA2 C38  C29 C  0 1 Y N N N N N 46.724 -36.431 -11.844 -5.623 -5.356 -1.368 C38  A1JA2 29 
A1JA2 C39  C30 C  0 1 Y N N N N N 47.102 -36.031 -10.577 -4.386 -5.006 -0.868 C39  A1JA2 30 
A1JA2 C40  C31 C  0 1 Y N N N N N 48.284 -32.909 -4.504  -1.056 0.426  -0.433 C40  A1JA2 31 
A1JA2 C9   C32 C  0 1 Y N N N N N 47.512 -32.476 -3.422  -0.709 1.774  -0.361 C9   A1JA2 32 
A1JA2 N13  N1  N  0 1 N N N N N N 50.508 -32.155 -0.074  3.579  1.613  0.886  N13  A1JA2 33 
A1JA2 N16  N2  N  0 1 N N N N N N 52.687 -30.539 0.837   5.919  -0.004 0.761  N16  A1JA2 34 
A1JA2 N22  N3  N  0 1 Y N N N N N 56.716 -31.553 1.495   8.707  -2.411 -1.099 N22  A1JA2 35 
A1JA2 N28  N4  N  0 1 N N N N N N 49.786 -34.227 -6.799  -0.525 -2.554 0.736  N28  A1JA2 36 
A1JA2 N31  N5  N  0 1 N N N N N N 48.588 -34.707 -9.173  -3.089 -3.790 0.780  N31  A1JA2 37 
A1JA2 N37  N6  N  0 1 Y N N N N N 47.306 -35.997 -12.964 -6.731 -4.910 -0.806 N37  A1JA2 38 
A1JA2 CL1  CL1 CL 0 0 N N N N N N 43.133 -31.752 -6.136  -5.763 2.949  -0.123 CL1  A1JA2 39 
A1JA2 CL5  CL2 CL 0 0 N N N N N N 44.174 -28.905 -1.697  -1.975 6.799  -0.009 CL5  A1JA2 40 
A1JA2 H6   H1  H  0 1 N N N N N N 46.484 -30.524 -1.862  -0.379 4.450  -0.207 H6   A1JA2 41 
A1JA2 H8   H2  H  0 1 N N N N N N 45.650 -32.806 -5.393  -3.383 1.397  -0.297 H8   A1JA2 42 
A1JA2 H10  H3  H  0 1 N N N N N N 47.426 -32.362 -1.286  0.909  3.187  -0.322 H10  A1JA2 43 
A1JA2 H15A H4  H  0 0 N N N N N N 53.009 -30.107 -1.190  5.595  1.272  -0.878 H15A A1JA2 44 
A1JA2 H15B H5  H  0 0 N N N N N N 51.402 -29.626 -0.547  6.900  1.775  0.224  H15B A1JA2 45 
A1JA2 H17B H6  H  0 0 N N N N N N 52.057 -31.083 2.766   4.617  -1.602 1.171  H17B A1JA2 46 
A1JA2 H17A H7  H  0 0 N N N N N N 50.834 -30.218 1.775   4.260  -0.704 -0.324 H17A A1JA2 47 
A1JA2 H20  H8  H  0 1 N N N N N N 54.733 -30.203 -0.859  6.458  -2.553 1.343  H20  A1JA2 48 
A1JA2 H21  H9  H  0 1 N N N N N N 57.049 -30.815 -0.416  8.140  -3.934 0.196  H21  A1JA2 49 
A1JA2 H24  H10 H  0 1 N N N N N N 53.732 -31.648 3.040   7.524  0.689  -1.256 H24  A1JA2 50 
A1JA2 H12B H11 H  0 0 N N N N N N 48.982 -33.626 0.164   3.636  0.847  -1.069 H12B A1JA2 51 
A1JA2 H12A H12 H  0 0 N N N N N N 50.525 -34.241 -0.517  3.168  2.559  -0.944 H12A A1JA2 52 
A1JA2 H14A H13 H  0 0 N N N N N N 51.176 -31.592 -2.021  5.238  2.312  1.970  H14A A1JA2 53 
A1JA2 H14B H14 H  0 0 N N N N N N 52.382 -32.490 -1.039  4.880  3.211  0.475  H14B A1JA2 54 
A1JA2 H18B H15 H  0 0 N N N N N N 50.252 -32.605 1.995   2.597  -0.166 1.423  H18B A1JA2 55 
A1JA2 H18A H16 H  0 0 N N N N N N 51.848 -33.068 1.312   3.902  0.337  2.524  H18A A1JA2 56 
A1JA2 H23  H17 H  0 1 N N N N N N 56.081 -32.215 3.357   9.168  -0.797 -2.323 H23  A1JA2 57 
A1JA2 H25  H18 H  0 1 N N N N N N 50.925 -34.209 -2.860  2.032  -0.916 -0.621 H25  A1JA2 58 
A1JA2 H27B H19 H  0 0 N N N N N N 51.029 -34.752 -5.161  -1.410 -2.090 -1.112 H27B A1JA2 59 
A1JA2 H27A H20 H  0 0 N N N N N N 51.092 -33.021 -5.639  0.313  -2.528 -1.190 H27A A1JA2 60 
A1JA2 H29A H21 H  0 0 N N N N N N 47.971 -34.816 -5.852  -1.525 -0.869 1.497  H29A A1JA2 61 
A1JA2 H29B H22 H  0 0 N N N N N N 48.864 -36.143 -6.668  -1.623 -2.328 2.513  H29B A1JA2 62 
A1JA2 H3   H23 H  0 1 N N N N N N 42.829 -29.908 -3.995  -4.508 5.501  -0.001 H3   A1JA2 63 
A1JA2 H30A H24 H  0 0 N N N N N N 47.104 -33.978 -7.873  -3.787 -1.907 1.398  H30A A1JA2 64 
A1JA2 H30B H25 H  0 0 N N N N N N 47.076 -35.752 -8.150  -2.984 -1.929 -0.191 H30B A1JA2 65 
A1JA2 H32B H26 H  0 0 N N N N N N 50.379 -33.672 -9.541  -1.991 -4.016 -0.998 H32B A1JA2 66 
A1JA2 H32A H27 H  0 0 N N N N N N 48.882 -32.687 -9.674  -2.090 -5.475 0.017  H32A A1JA2 67 
A1JA2 H33B H28 H  0 0 N N N N N N 50.419 -32.350 -7.585  -0.630 -4.415 1.706  H33B A1JA2 68 
A1JA2 H33A H29 H  0 0 N N N N N N 48.648 -32.505 -7.329  0.173  -4.437 0.117  H33A A1JA2 69 
A1JA2 H35  H30 H  0 1 N N N N N N 49.576 -33.965 -11.543 -5.499 -3.060 1.664  H35  A1JA2 70 
A1JA2 H36  H31 H  0 1 N N N N N N 48.797 -34.760 -13.711 -7.637 -3.764 0.672  H36  A1JA2 71 
A1JA2 H38  H32 H  0 1 N N N N N N 45.910 -37.136 -11.934 -5.686 -6.004 -2.229 H38  A1JA2 72 
A1JA2 H39  H33 H  0 1 N N N N N N 46.592 -36.417 -9.707  -3.483 -5.374 -1.333 H39  A1JA2 73 
A1JA2 H40  H34 H  0 1 N N N N N N 47.917 -32.758 -5.508  -2.096 0.134  -0.422 H40  A1JA2 74 
# 
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 
A1JA2 N37 C36  DOUB Y N 1  
A1JA2 N37 C38  SING Y N 2  
A1JA2 C36 C35  SING Y N 3  
A1JA2 C38 C39  DOUB Y N 4  
A1JA2 C35 C34  DOUB Y N 5  
A1JA2 C39 C34  SING Y N 6  
A1JA2 C34 N31  SING N N 7  
A1JA2 N31 C32  SING N N 8  
A1JA2 N31 C30  SING N N 9  
A1JA2 C32 C33  SING N N 10 
A1JA2 C30 C29  SING N N 11 
A1JA2 C33 N28  SING N N 12 
A1JA2 N28 C29  SING N N 13 
A1JA2 N28 C27  SING N N 14 
A1JA2 CL1 C2   SING N N 15 
A1JA2 C27 C26  SING N N 16 
A1JA2 C2  C8   DOUB Y N 17 
A1JA2 C2  C3   SING Y N 18 
A1JA2 C8  C7   SING Y N 19 
A1JA2 C40 C26  DOUB Y N 20 
A1JA2 C40 C9   SING Y N 21 
A1JA2 C26 C25  SING Y N 22 
A1JA2 C3  C4   DOUB Y N 23 
A1JA2 C7  C9   SING N N 24 
A1JA2 C7  C6   DOUB Y N 25 
A1JA2 C9  C10  DOUB Y N 26 
A1JA2 C25 C11  DOUB Y N 27 
A1JA2 C4  C6   SING Y N 28 
A1JA2 C4  CL5  SING N N 29 
A1JA2 C10 C11  SING Y N 30 
A1JA2 C11 C12  SING N N 31 
A1JA2 C14 C15  SING N N 32 
A1JA2 C14 N13  SING N N 33 
A1JA2 C12 N13  SING N N 34 
A1JA2 C15 N16  SING N N 35 
A1JA2 N13 C18  SING N N 36 
A1JA2 C20 C21  DOUB Y N 37 
A1JA2 C20 C19  SING Y N 38 
A1JA2 C21 N22  SING Y N 39 
A1JA2 N16 C19  SING N N 40 
A1JA2 N16 C17  SING N N 41 
A1JA2 C19 C24  DOUB Y N 42 
A1JA2 C18 C17  SING N N 43 
A1JA2 N22 C23  DOUB Y N 44 
A1JA2 C24 C23  SING Y N 45 
A1JA2 C6  H6   SING N N 46 
A1JA2 C8  H8   SING N N 47 
A1JA2 C10 H10  SING N N 48 
A1JA2 C15 H15A SING N N 49 
A1JA2 C15 H15B SING N N 50 
A1JA2 C17 H17B SING N N 51 
A1JA2 C17 H17A SING N N 52 
A1JA2 C20 H20  SING N N 53 
A1JA2 C21 H21  SING N N 54 
A1JA2 C24 H24  SING N N 55 
A1JA2 C12 H12B SING N N 56 
A1JA2 C12 H12A SING N N 57 
A1JA2 C14 H14A SING N N 58 
A1JA2 C14 H14B SING N N 59 
A1JA2 C18 H18B SING N N 60 
A1JA2 C18 H18A SING N N 61 
A1JA2 C23 H23  SING N N 62 
A1JA2 C25 H25  SING N N 63 
A1JA2 C27 H27B SING N N 64 
A1JA2 C27 H27A SING N N 65 
A1JA2 C29 H29A SING N N 66 
A1JA2 C29 H29B SING N N 67 
A1JA2 C3  H3   SING N N 68 
A1JA2 C30 H30A SING N N 69 
A1JA2 C30 H30B SING N N 70 
A1JA2 C32 H32B SING N N 71 
A1JA2 C32 H32A SING N N 72 
A1JA2 C33 H33B SING N N 73 
A1JA2 C33 H33A SING N N 74 
A1JA2 C35 H35  SING N N 75 
A1JA2 C36 H36  SING N N 76 
A1JA2 C38 H38  SING N N 77 
A1JA2 C39 H39  SING N N 78 
A1JA2 C40 H40  SING N N 79 
# 
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 
A1JA2 InChI            InChI                1.06  "InChI=1S/C32H34Cl2N6/c33-29-20-28(21-30(34)22-29)27-18-25(23-37-9-13-39(14-10-37)31-1-5-35-6-2-31)17-26(19-27)24-38-11-15-40(16-12-38)32-3-7-36-8-4-32/h1-8,17-22H,9-16,23-24H2" 
A1JA2 InChIKey         InChI                1.06  IFPHOKXTHCEYJO-UHFFFAOYSA-N                                                                                                                                                       
A1JA2 SMILES_CANONICAL CACTVS               3.385 "Clc1cc(Cl)cc(c1)c2cc(CN3CCN(CC3)c4ccncc4)cc(CN5CCN(CC5)c6ccncc6)c2"                                                                                                              
A1JA2 SMILES           CACTVS               3.385 "Clc1cc(Cl)cc(c1)c2cc(CN3CCN(CC3)c4ccncc4)cc(CN5CCN(CC5)c6ccncc6)c2"                                                                                                              
A1JA2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1N2CCN(CC2)Cc3cc(cc(c3)c4cc(cc(c4)Cl)Cl)CN5CCN(CC5)c6ccncc6"                                                                                                              
A1JA2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1N2CCN(CC2)Cc3cc(cc(c3)c4cc(cc(c4)Cl)Cl)CN5CCN(CC5)c6ccncc6"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JA2 
_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        "1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-4-yl-piperazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JA2 "Create component" 2025-04-14 PDBE 
A1JA2 "Initial release"  2025-12-24 RCSB 
# 
