data_A1BVM
# 
_chem_comp.id                                    A1BVM 
_chem_comp.name                                  "5-(pyridin-4-yl)-3-[4-(pyridin-4-yl)piperazin-1-yl]pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-30 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        318.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BVM 
_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        9N2M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BVM C2  C1  C 0 1 Y N N N N N 23.807 28.376 12.188 1.554  -0.025 0.590  C2  A1BVM 1  
A1BVM C3  C2  C 0 1 Y N N N N N 24.972 29.133 12.296 0.365  -0.739 0.723  C3  A1BVM 2  
A1BVM C4  C3  C 0 1 N N N N N N 25.132 28.741 14.723 -1.105 1.101  0.616  C4  A1BVM 3  
A1BVM C5  C4  C 0 1 N N N N N N 25.350 29.617 15.940 -2.278 1.766  1.341  C5  A1BVM 4  
A1BVM C6  C5  C 0 1 Y N N N N N 27.153 30.956 16.976 -3.887 0.574  0.096  C6  A1BVM 5  
A1BVM C7  C6  C 0 1 Y N N N N N 28.474 31.382 17.024 -4.517 -0.635 -0.200 C7  A1BVM 6  
A1BVM C8  C7  C 0 1 Y N N N N N 28.905 32.119 18.111 -4.974 -0.856 -1.482 C8  A1BVM 7  
A1BVM C10 C8  C 0 1 Y N N N N N 26.331 31.292 18.044 -3.747 1.513  -0.925 C10 A1BVM 8  
A1BVM C17 C9  C 0 1 Y N N N N N 21.150 27.102 11.629 4.116  1.338  0.237  C17 A1BVM 9  
A1BVM C16 C10 C 0 1 Y N N N N N 20.077 26.264 11.394 5.344  1.941  0.056  C16 A1BVM 10 
A1BVM C15 C11 C 0 1 Y N N N N N 20.963 25.548 9.420  6.209  0.052  -0.947 C15 A1BVM 11 
A1BVM C14 C12 C 0 1 Y N N N N N 22.074 26.350 9.570  5.016  -0.627 -0.800 C14 A1BVM 12 
A1BVM C13 C13 C 0 1 Y N N N N N 24.157 28.455 9.850  2.452  -1.988 -0.445 C13 A1BVM 13 
A1BVM C12 C14 C 0 1 N N N N N N 26.984 29.757 13.523 -1.883 -1.071 1.349  C12 A1BVM 14 
A1BVM C11 C15 C 0 1 N N N N N N 27.558 29.625 14.920 -3.056 -0.405 2.074  C11 A1BVM 15 
A1BVM C1  C16 C 0 1 Y N N N N N 23.381 28.012 10.913 2.636  -0.670 -0.015 C1  A1BVM 16 
A1BVM N   N1  N 0 1 N N N N N N 25.552 29.437 13.506 -0.745 -0.143 1.312  N   A1BVM 17 
A1BVM C   C17 C 0 1 Y N N N N N 22.191 27.151 10.703 3.937  0.021  -0.194 C   A1BVM 18 
A1BVM C9  C18 C 0 1 Y N N N N N 26.851 32.034 19.087 -4.232 1.215  -2.181 C9  A1BVM 19 
A1BVM N1  N2  N 0 1 N N N N N N 26.663 30.260 15.886 -3.417 0.838  1.379  N1  A1BVM 20 
A1BVM N2  N3  N 0 1 Y N N N N N 28.119 32.454 19.139 -4.822 0.059  -2.422 N2  A1BVM 21 
A1BVM N3  N4  N 0 1 Y N N N N N 25.659 29.538 11.238 0.295  -1.988 0.286  N3  A1BVM 22 
A1BVM N4  N5  N 0 1 Y N N N N N 25.250 29.191 10.006 1.291  -2.581 -0.264 N4  A1BVM 23 
A1BVM N5  N6  N 0 1 Y N N N N N 19.967 25.490 10.308 6.338  1.294  -0.520 N5  A1BVM 24 
A1BVM H1  H1  H 0 1 N N N N N N 23.252 28.081 13.066 1.635  0.994  0.938  H1  A1BVM 25 
A1BVM H2  H2  H 0 1 N N N N N N 24.064 28.489 14.645 -1.394 0.873  -0.410 H2  A1BVM 26 
A1BVM H3  H3  H 0 1 N N N N N N 25.719 27.817 14.832 -0.250 1.776  0.612  H3  A1BVM 27 
A1BVM H4  H4  H 0 1 N N N N N N 24.570 30.392 15.972 -1.980 2.018  2.359  H4  A1BVM 28 
A1BVM H5  H5  H 0 1 N N N N N N 25.289 28.997 16.847 -2.565 2.674  0.811  H5  A1BVM 29 
A1BVM H6  H6  H 0 1 N N N N N N 29.156 31.140 16.222 -4.644 -1.388 0.564  H6  A1BVM 30 
A1BVM H7  H7  H 0 1 N N N N N N 29.935 32.443 18.131 -5.463 -1.789 -1.721 H7  A1BVM 31 
A1BVM H8  H8  H 0 1 N N N N N N 25.298 30.977 18.059 -3.265 2.461  -0.735 H8  A1BVM 32 
A1BVM H9  H9  H 0 1 N N N N N N 21.182 27.712 12.520 3.306  1.875  0.710  H9  A1BVM 33 
A1BVM H10 H10 H 0 1 N N N N N N 19.284 26.232 12.127 5.493  2.957  0.391  H10 A1BVM 34 
A1BVM H11 H11 H 0 1 N N N N N N 20.894 24.932 8.535  7.049  -0.441 -1.414 H11 A1BVM 35 
A1BVM H12 H12 H 0 1 N N N N N N 22.847 26.357 8.816  4.918  -1.643 -1.152 H12 A1BVM 36 
A1BVM H13 H13 H 0 1 N N N N N N 23.856 28.188 8.848  3.266  -2.523 -0.913 H13 A1BVM 37 
A1BVM H14 H14 H 0 1 N N N N N N 27.514 29.067 12.850 -1.596 -1.978 1.880  H14 A1BVM 38 
A1BVM H15 H15 H 0 1 N N N N N N 27.125 30.790 13.173 -2.181 -1.323 0.332  H15 A1BVM 39 
A1BVM H16 H16 H 0 1 N N N N N N 27.668 28.560 15.170 -3.912 -1.081 2.078  H16 A1BVM 40 
A1BVM H17 H17 H 0 1 N N N N N N 28.542 30.114 14.958 -2.768 -0.178 3.100  H17 A1BVM 41 
A1BVM H18 H18 H 0 1 N N N N N N 26.196 32.289 19.907 -4.128 1.936  -2.978 H18 A1BVM 42 
# 
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 
A1BVM C15 C14 DOUB Y N 1  
A1BVM C15 N5  SING Y N 2  
A1BVM C14 C   SING Y N 3  
A1BVM C13 N4  DOUB Y N 4  
A1BVM C13 C1  SING Y N 5  
A1BVM N4  N3  SING Y N 6  
A1BVM N5  C16 DOUB Y N 7  
A1BVM C   C1  SING N N 8  
A1BVM C   C17 DOUB Y N 9  
A1BVM C1  C2  DOUB Y N 10 
A1BVM N3  C3  DOUB Y N 11 
A1BVM C16 C17 SING Y N 12 
A1BVM C2  C3  SING Y N 13 
A1BVM C3  N   SING N N 14 
A1BVM N   C12 SING N N 15 
A1BVM N   C4  SING N N 16 
A1BVM C12 C11 SING N N 17 
A1BVM C4  C5  SING N N 18 
A1BVM C11 N1  SING N N 19 
A1BVM N1  C5  SING N N 20 
A1BVM N1  C6  SING N N 21 
A1BVM C6  C7  DOUB Y N 22 
A1BVM C6  C10 SING Y N 23 
A1BVM C7  C8  SING Y N 24 
A1BVM C10 C9  DOUB Y N 25 
A1BVM C8  N2  DOUB Y N 26 
A1BVM C9  N2  SING Y N 27 
A1BVM C2  H1  SING N N 28 
A1BVM C4  H2  SING N N 29 
A1BVM C4  H3  SING N N 30 
A1BVM C5  H4  SING N N 31 
A1BVM C5  H5  SING N N 32 
A1BVM C7  H6  SING N N 33 
A1BVM C8  H7  SING N N 34 
A1BVM C10 H8  SING N N 35 
A1BVM C17 H9  SING N N 36 
A1BVM C16 H10 SING N N 37 
A1BVM C15 H11 SING N N 38 
A1BVM C14 H12 SING N N 39 
A1BVM C13 H13 SING N N 40 
A1BVM C12 H14 SING N N 41 
A1BVM C12 H15 SING N N 42 
A1BVM C11 H16 SING N N 43 
A1BVM C11 H17 SING N N 44 
A1BVM C9  H18 SING N N 45 
# 
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 
A1BVM SMILES           ACDLabs              14.52   "n1nc(cc(c1)c1ccncc1)N1CCN(CC1)c1ccncc1"                                                                          
A1BVM InChI            InChI                1.06    "InChI=1S/C18H18N6/c1-5-19-6-2-15(1)16-13-18(22-21-14-16)24-11-9-23(10-12-24)17-3-7-20-8-4-17/h1-8,13-14H,9-12H2" 
A1BVM InChIKey         InChI                1.06    PMYQZDHMSFEWMS-UHFFFAOYSA-N                                                                                       
A1BVM SMILES_CANONICAL CACTVS               3.385   "C1CN(CCN1c2ccncc2)c3cc(cnn3)c4ccncc4"                                                                            
A1BVM SMILES           CACTVS               3.385   "C1CN(CCN1c2ccncc2)c3cc(cnn3)c4ccncc4"                                                                            
A1BVM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnccc1c2cc(nnc2)N3CCN(CC3)c4ccncc4"                                                                            
A1BVM SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnccc1c2cc(nnc2)N3CCN(CC3)c4ccncc4"                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BVM "SYSTEMATIC NAME" ACDLabs              14.52   "5-(pyridin-4-yl)-3-[4-(pyridin-4-yl)piperazin-1-yl]pyridazine" 
A1BVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-pyridin-4-yl-3-(4-pyridin-4-ylpiperazin-1-yl)pyridazine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BVM "Create component" 2025-01-30 RCSB 
A1BVM "Initial release"  2025-04-02 RCSB 
# 
