data_A1BB6
# 
_chem_comp.id                                    A1BB6 
_chem_comp.name                                  "3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        289.763 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB6 
_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        9DUE 
_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 
A1BB6 CL  CL1 CL 0 0 N N N N N N -0.195 2.916  -8.353  -2.948 2.287  -0.445 CL  A1BB6 1  
A1BB6 C7  C1  C  0 1 Y N N N N N 0.232  2.525  -9.975  -1.401 1.546  -0.177 C7  A1BB6 2  
A1BB6 N2  N1  N  0 1 Y N N N N N 1.212  1.612  -10.164 -0.306 2.278  -0.199 N2  A1BB6 3  
A1BB6 N3  N2  N  0 1 Y N N N N N 1.557  1.226  -11.453 0.859  1.777  -0.006 N3  A1BB6 4  
A1BB6 C8  C2  C  0 1 Y N N N N N 0.922  1.758  -12.520 1.047  0.487  0.229  C8  A1BB6 5  
A1BB6 C9  C3  C  0 1 Y N N N N N -0.094 2.706  -12.334 -0.046 -0.376 0.273  C9  A1BB6 6  
A1BB6 C6  C4  C  0 1 Y N N N N N -0.435 3.108  -11.041 -1.315 0.171  0.069  C6  A1BB6 7  
A1BB6 C4  C5  C  0 1 Y N N N N N -1.519 4.117  -10.829 -2.530 -0.680 0.100  C4  A1BB6 8  
A1BB6 C3  C6  C  0 1 Y N N N N N -2.647 4.142  -11.637 -2.598 -1.863 -0.642 C3  A1BB6 9  
A1BB6 C2  C7  C  0 1 Y N N N N N -3.646 5.101  -11.423 -3.747 -2.625 -0.584 C2  A1BB6 10 
A1BB6 N1  N3  N  0 1 Y N N N N N -3.529 6.012  -10.440 -4.771 -2.250 0.158  N1  A1BB6 11 
A1BB6 C5  C8  C  0 1 Y N N N N N -1.421 5.070  -9.839  -3.636 -0.324 0.876  C5  A1BB6 12 
A1BB6 C1  C9  C  0 1 Y N N N N N -2.444 6.008  -9.655  -4.748 -1.142 0.872  C1  A1BB6 13 
A1BB6 N4  N4  N  0 1 N N N N N N 1.330  1.320  -13.786 2.333  -0.006 0.427  N4  A1BB6 14 
A1BB6 C13 C10 C  0 1 N N N N N N 1.320  2.168  -14.964 3.329  1.071  0.339  C13 A1BB6 15 
A1BB6 C12 C11 C  0 1 N N N N N N 2.804  2.339  -15.284 4.718  0.502  0.639  C12 A1BB6 16 
A1BB6 N5  N5  N  0 1 N N N N N N 3.485  1.040  -15.438 5.023  -0.572 -0.316 N5  A1BB6 17 
A1BB6 C14 C12 C  0 1 N N N N N N 4.918  1.254  -15.745 6.380  -1.093 -0.107 C14 A1BB6 18 
A1BB6 C11 C13 C  0 1 N N N N N N 3.332  0.199  -14.228 4.027  -1.649 -0.228 C11 A1BB6 19 
A1BB6 C10 C14 C  0 1 N N N N N N 1.847  -0.035 -13.948 2.637  -1.081 -0.528 C10 A1BB6 20 
A1BB6 H1  H1  H  0 1 N N N N N N -0.610 3.123  -13.186 0.083  -1.431 0.463  H1  A1BB6 21 
A1BB6 H2  H2  H  0 1 N N N N N N -2.755 3.420  -12.433 -1.763 -2.176 -1.251 H2  A1BB6 22 
A1BB6 H3  H3  H  0 1 N N N N N N -4.521 5.109  -12.055 -3.808 -3.541 -1.153 H3  A1BB6 23 
A1BB6 H4  H4  H  0 1 N N N N N N -0.550 5.094  -9.201  -3.623 0.580  1.467  H4  A1BB6 24 
A1BB6 H5  H5  H  0 1 N N N N N N -2.357 6.741  -8.867  -5.610 -0.872 1.465  H5  A1BB6 25 
A1BB6 H6  H6  H  0 1 N N N N N N 0.849  3.138  -14.748 3.319  1.494  -0.666 H6  A1BB6 26 
A1BB6 H7  H7  H  0 1 N N N N N N 0.791  1.681  -15.796 3.089  1.848  1.064  H7  A1BB6 27 
A1BB6 H8  H8  H  0 1 N N N N N N 3.283  2.897  -14.466 5.463  1.293  0.546  H8  A1BB6 28 
A1BB6 H9  H9  H  0 1 N N N N N N 2.903  2.906  -16.221 4.736  0.104  1.654  H9  A1BB6 29 
A1BB6 H11 H11 H  0 1 N N N N N N 5.419  0.281  -15.858 6.466  -1.490 0.904  H11 A1BB6 30 
A1BB6 H12 H12 H  0 1 N N N N N N 5.011  1.825  -16.680 6.580  -1.887 -0.827 H12 A1BB6 31 
A1BB6 H13 H13 H  0 1 N N N N N N 5.389  1.815  -14.924 7.103  -0.288 -0.244 H13 A1BB6 32 
A1BB6 H14 H14 H  0 1 N N N N N N 3.831  -0.768 -14.389 4.266  -2.426 -0.953 H14 A1BB6 33 
A1BB6 H15 H15 H  0 1 N N N N N N 3.790  0.709  -13.368 4.037  -2.072 0.777  H15 A1BB6 34 
A1BB6 H16 H16 H  0 1 N N N N N N 1.361  -0.546 -14.792 1.893  -1.872 -0.435 H16 A1BB6 35 
A1BB6 H17 H17 H  0 1 N N N N N N 1.705  -0.625 -13.031 2.619  -0.682 -1.543 H17 A1BB6 36 
# 
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 
A1BB6 C14 N5  SING N N 1  
A1BB6 N5  C12 SING N N 2  
A1BB6 N5  C11 SING N N 3  
A1BB6 C12 C13 SING N N 4  
A1BB6 C13 N4  SING N N 5  
A1BB6 C11 C10 SING N N 6  
A1BB6 C10 N4  SING N N 7  
A1BB6 N4  C8  SING N N 8  
A1BB6 C8  C9  SING Y N 9  
A1BB6 C8  N3  DOUB Y N 10 
A1BB6 C9  C6  DOUB Y N 11 
A1BB6 C3  C2  DOUB Y N 12 
A1BB6 C3  C4  SING Y N 13 
A1BB6 N3  N2  SING Y N 14 
A1BB6 C2  N1  SING Y N 15 
A1BB6 C6  C4  SING N N 16 
A1BB6 C6  C7  SING Y N 17 
A1BB6 C4  C5  DOUB Y N 18 
A1BB6 N1  C1  DOUB Y N 19 
A1BB6 N2  C7  DOUB Y N 20 
A1BB6 C7  CL  SING N N 21 
A1BB6 C5  C1  SING Y N 22 
A1BB6 C9  H1  SING N N 23 
A1BB6 C3  H2  SING N N 24 
A1BB6 C2  H3  SING N N 25 
A1BB6 C5  H4  SING N N 26 
A1BB6 C1  H5  SING N N 27 
A1BB6 C13 H6  SING N N 28 
A1BB6 C13 H7  SING N N 29 
A1BB6 C12 H8  SING N N 30 
A1BB6 C12 H9  SING N N 31 
A1BB6 C14 H11 SING N N 32 
A1BB6 C14 H12 SING N N 33 
A1BB6 C14 H13 SING N N 34 
A1BB6 C11 H14 SING N N 35 
A1BB6 C11 H15 SING N N 36 
A1BB6 C10 H16 SING N N 37 
A1BB6 C10 H17 SING N N 38 
# 
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 
A1BB6 SMILES           ACDLabs              14.52 "CN1CCN(CC1)c1nnc(Cl)c(c1)c1ccncc1"                                                                   
A1BB6 InChI            InChI                1.06  "InChI=1S/C14H16ClN5/c1-19-6-8-20(9-7-19)13-10-12(14(15)18-17-13)11-2-4-16-5-3-11/h2-5,10H,6-9H2,1H3" 
A1BB6 InChIKey         InChI                1.06  GEGHOUWQCHWMKH-UHFFFAOYSA-N                                                                           
A1BB6 SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2cc(c(Cl)nn2)c3ccncc3"                                                                   
A1BB6 SMILES           CACTVS               3.385 "CN1CCN(CC1)c2cc(c(Cl)nn2)c3ccncc3"                                                                   
A1BB6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2cc(c(nn2)Cl)c3ccncc3"                                                                   
A1BB6 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2cc(c(nn2)Cl)c3ccncc3"                                                                   
# 
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 
A1BB6 "SYSTEMATIC NAME" ACDLabs              14.52 "3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine"   
A1BB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-chloranyl-6-(4-methylpiperazin-1-yl)-4-pyridin-4-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 
A1BB6 "Create component" 2024-10-03 RCSB 
A1BB6 "Initial release"  2024-10-09 RCSB 
# 
