data_A1BU8
# 
_chem_comp.id                                    A1BU8 
_chem_comp.name                                  "3-(4-methylpiperazin-1-yl)-5-(pyridin-4-yl)pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-28 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        255.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BU8 
_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        9N1T 
_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 
A1BU8 N1  N1  N 0 1 N N N N N N 1.289  1.002  -13.334 1.951  0.110  -0.379 N1  A1BU8 1  
A1BU8 N3  N2  N 0 1 Y N N N N N 1.580  1.997  -9.952  -0.450 2.647  0.230  N3  A1BU8 2  
A1BU8 C3  C1  C 0 1 N N N N N N 3.465  -0.122 -13.725 3.481  -1.684 0.280  C3  A1BU8 3  
A1BU8 N4  N3  N 0 1 Y N N N N N 1.769  1.376  -11.125 0.660  2.033  0.041  N4  A1BU8 4  
A1BU8 N2  N4  N 0 1 Y N N N N N -3.618 5.888  -10.276 -5.336 -1.428 -0.048 N2  A1BU8 5  
A1BU8 C8  C2  C 0 1 Y N N N N N -1.460 4.121  -10.650 -2.952 -0.084 -0.018 C8  A1BU8 6  
A1BU8 C9  C3  C 0 1 Y N N N N N -1.497 4.996  -9.577  -4.159 0.590  0.190  C9  A1BU8 7  
A1BU8 C1  C4  C 0 1 N N N N N N 2.503  1.235  -15.453 4.373  0.383  -0.611 C1  A1BU8 8  
A1BU8 C2  C5  C 0 1 N N N N N N 1.356  1.736  -14.606 3.048  1.086  -0.307 C2  A1BU8 9  
A1BU8 C10 C6  C 0 1 Y N N N N N -2.572 5.864  -9.444  -5.338 -0.127 0.166  C10 A1BU8 10 
A1BU8 C4  C7  C 0 1 N N N N N N 1.973  -0.294 -13.416 2.156  -0.981 0.584  C4  A1BU8 11 
A1BU8 C5  C8  C 0 1 Y N N N N N 0.943  1.612  -12.133 0.721  0.727  -0.179 C5  A1BU8 12 
A1BU8 C6  C9  C 0 1 Y N N N N N -0.147 2.484  -12.029 -0.451 -0.025 -0.208 C6  A1BU8 13 
A1BU8 C7  C10 C 0 1 Y N N N N N -0.341 3.159  -10.826 -1.660 0.645  -0.001 C7  A1BU8 14 
A1BU8 C12 C11 C 0 1 Y N N N N N -2.548 4.141  -11.523 -2.996 -1.463 -0.241 C12 A1BU8 15 
A1BU8 C11 C12 C 0 1 Y N N N N N -3.591 5.018  -11.293 -4.220 -2.102 -0.248 C11 A1BU8 16 
A1BU8 C   C13 C 0 1 N N N N N N 4.875  0.771  -15.487 5.877  -1.360 0.141  C   A1BU8 17 
A1BU8 N   N5  N 0 1 N N N N N N 3.693  1.002  -14.639 4.578  -0.708 0.352  N   A1BU8 18 
A1BU8 C13 C14 C 0 1 Y N N N N N 0.559  2.871  -9.806  -1.611 2.024  0.221  C13 A1BU8 19 
A1BU8 H1  H1  H 0 1 N N N N N N 3.843  -1.044 -14.190 3.649  -2.475 1.011  H1  A1BU8 20 
A1BU8 H2  H2  H 0 1 N N N N N N 4.006  0.064  -12.786 3.443  -2.115 -0.720 H2  A1BU8 21 
A1BU8 H3  H3  H 0 1 N N N N N N -0.697 5.003  -8.851  -4.168 1.655  0.366  H3  A1BU8 22 
A1BU8 H4  H4  H 0 1 N N N N N N 2.736  1.985  -16.223 4.345  -0.025 -1.621 H4  A1BU8 23 
A1BU8 H5  H5  H 0 1 N N N N N N 2.208  0.292  -15.937 5.191  1.098  -0.529 H5  A1BU8 24 
A1BU8 H6  H6  H 0 1 N N N N N N 1.502  2.806  -14.398 2.879  1.877  -1.038 H6  A1BU8 25 
A1BU8 H7  H7  H 0 1 N N N N N N 0.413  1.594  -15.155 3.086  1.516  0.694  H7  A1BU8 26 
A1BU8 H8  H8  H 0 1 N N N N N N -2.563 6.561  -8.619  -6.276 0.385  0.326  H8  A1BU8 27 
A1BU8 H9  H9  H 0 1 N N N N N N 1.509  -0.893 -14.213 2.184  -0.573 1.594  H9  A1BU8 28 
A1BU8 H10 H10 H 0 1 N N N N N N 1.865  -0.817 -12.454 1.338  -1.697 0.502  H10 A1BU8 29 
A1BU8 H11 H11 H 0 1 N N N N N N -0.821 2.630  -12.860 -0.426 -1.090 -0.386 H11 A1BU8 30 
A1BU8 H12 H12 H 0 1 N N N N N N -2.575 3.475  -12.373 -2.086 -2.021 -0.405 H12 A1BU8 31 
A1BU8 H13 H13 H 0 1 N N N N N N -4.431 5.000  -11.972 -4.263 -3.167 -0.419 H13 A1BU8 32 
A1BU8 H14 H14 H 0 1 N N N N N N 5.755  0.599  -14.851 6.675  -0.629 0.266  H14 A1BU8 33 
A1BU8 H15 H15 H 0 1 N N N N N N 4.704  -0.110 -16.122 6.003  -2.163 0.866  H15 A1BU8 34 
A1BU8 H16 H16 H 0 1 N N N N N N 5.049  1.652  -16.122 5.917  -1.772 -0.868 H16 A1BU8 35 
A1BU8 H18 H18 H 0 1 N N N N N N 0.437  3.368  -8.855  -2.523 2.579  0.386  H18 A1BU8 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 
A1BU8 C   N   SING N N 1  
A1BU8 C1  N   SING N N 2  
A1BU8 C1  C2  SING N N 3  
A1BU8 N   C3  SING N N 4  
A1BU8 C2  N1  SING N N 5  
A1BU8 C3  C4  SING N N 6  
A1BU8 C4  N1  SING N N 7  
A1BU8 N1  C5  SING N N 8  
A1BU8 C5  C6  DOUB Y N 9  
A1BU8 C5  N4  SING Y N 10 
A1BU8 C6  C7  SING Y N 11 
A1BU8 C12 C11 DOUB Y N 12 
A1BU8 C12 C8  SING Y N 13 
A1BU8 C11 N2  SING Y N 14 
A1BU8 N4  N3  DOUB Y N 15 
A1BU8 C7  C8  SING N N 16 
A1BU8 C7  C13 DOUB Y N 17 
A1BU8 C8  C9  DOUB Y N 18 
A1BU8 N2  C10 DOUB Y N 19 
A1BU8 N3  C13 SING Y N 20 
A1BU8 C9  C10 SING Y N 21 
A1BU8 C3  H1  SING N N 22 
A1BU8 C3  H2  SING N N 23 
A1BU8 C9  H3  SING N N 24 
A1BU8 C1  H4  SING N N 25 
A1BU8 C1  H5  SING N N 26 
A1BU8 C2  H6  SING N N 27 
A1BU8 C2  H7  SING N N 28 
A1BU8 C10 H8  SING N N 29 
A1BU8 C4  H9  SING N N 30 
A1BU8 C4  H10 SING N N 31 
A1BU8 C6  H11 SING N N 32 
A1BU8 C12 H12 SING N N 33 
A1BU8 C11 H13 SING N N 34 
A1BU8 C   H14 SING N N 35 
A1BU8 C   H15 SING N N 36 
A1BU8 C   H16 SING N N 37 
A1BU8 C13 H18 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 
A1BU8 SMILES           ACDLabs              14.52   "CN1CCN(CC1)c1nncc(c1)c1ccncc1"                                                                     
A1BU8 InChI            InChI                1.06    "InChI=1S/C14H17N5/c1-18-6-8-19(9-7-18)14-10-13(11-16-17-14)12-2-4-15-5-3-12/h2-5,10-11H,6-9H2,1H3" 
A1BU8 InChIKey         InChI                1.06    ABRBOSKOXBQLEU-UHFFFAOYSA-N                                                                         
A1BU8 SMILES_CANONICAL CACTVS               3.385   "CN1CCN(CC1)c2cc(cnn2)c3ccncc3"                                                                     
A1BU8 SMILES           CACTVS               3.385   "CN1CCN(CC1)c2cc(cnn2)c3ccncc3"                                                                     
A1BU8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1CCN(CC1)c2cc(cnn2)c3ccncc3"                                                                     
A1BU8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1CCN(CC1)c2cc(cnn2)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 
A1BU8 "SYSTEMATIC NAME" ACDLabs              14.52   "3-(4-methylpiperazin-1-yl)-5-(pyridin-4-yl)pyridazine" 
A1BU8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(4-methylpiperazin-1-yl)-5-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 
A1BU8 "Create component" 2025-01-28 RCSB 
A1BU8 "Initial release"  2025-03-26 RCSB 
# 
