data_A1B8B
# 
_chem_comp.id                                    A1B8B 
_chem_comp.name                                  "6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-09 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        331.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8B 
_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        9O4L 
_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 
A1B8B C9  C1  C 0 1 Y N N N N N -3.397 2.139  19.584 0.972  0.993  0.146  C9  A1B8B 1  
A1B8B N2  N1  N 0 1 N N N N N N 1.454  5.772  22.891 -5.703 0.045  -0.472 N2  A1B8B 2  
A1B8B C10 C2  C 0 1 Y N N N N N -4.398 1.501  18.695 2.387  1.424  0.060  C10 A1B8B 3  
A1B8B C16 C3  C 0 1 Y N N N N N -2.789 1.491  20.685 0.646  -0.378 0.123  C16 A1B8B 4  
A1B8B C15 C4  C 0 1 Y N N N N N -5.536 0.885  19.219 2.722  2.595  -0.617 C15 A1B8B 5  
A1B8B C14 C5  C 0 1 Y N N N N N -6.478 0.306  18.385 4.042  2.992  -0.693 C14 A1B8B 6  
A1B8B C17 C6  C 0 1 Y N N N N N -3.063 0.091  21.099 1.700  -1.415 0.012  C17 A1B8B 7  
A1B8B C22 C7  C 0 1 Y N N N N N -2.890 -0.982 20.228 2.688  -1.332 -0.973 C22 A1B8B 8  
A1B8B C21 C8  C 0 1 Y N N N N N -3.101 -2.268 20.686 3.651  -2.319 -1.040 C21 A1B8B 9  
A1B8B C23 C9  C 0 1 Y N N N N N -1.816 2.215  21.360 -0.703 -0.726 0.207  C23 A1B8B 10 
A1B8B C25 C10 C 0 1 N N N N N N 0.988  6.072  21.535 -5.269 0.863  0.669  C25 A1B8B 11 
A1B8B C24 C11 C 0 1 N N N N N N -0.499 5.746  21.386 -3.794 1.234  0.496  C24 A1B8B 12 
A1B8B C19 C12 C 0 1 Y N N N N N -3.638 -1.525 22.769 2.735  -3.441 0.756  C19 A1B8B 13 
A1B8B C18 C13 C 0 1 Y N N N N N -3.449 -0.208 22.402 1.736  -2.499 0.894  C18 A1B8B 14 
A1B8B C13 C14 C 0 1 Y N N N N N -6.301 0.332  17.018 5.031  2.229  -0.100 C13 A1B8B 15 
A1B8B C11 C15 C 0 1 Y N N N N N -4.241 1.516  17.310 3.388  0.662  0.662  C11 A1B8B 16 
A1B8B C12 C16 C 0 1 Y N N N N N -5.187 0.936  16.481 4.705  1.065  0.573  C12 A1B8B 17 
A1B8B C6  C17 C 0 1 Y N N N N N -1.631 3.551  21.038 -1.636 0.304  0.309  C6  A1B8B 18 
A1B8B C4  C18 C 0 1 N N N N N N -0.262 4.031  23.078 -3.426 -0.812 -0.744 C4  A1B8B 19 
A1B8B C3  C19 C 0 1 N N N N N N 1.207  4.358  23.179 -4.900 -1.183 -0.571 C3  A1B8B 20 
A1B8B C1  C20 C 0 1 N N N N N N 2.892  6.081  23.020 -7.135 -0.269 -0.380 C1  A1B8B 21 
A1B8B N20 N2  N 0 1 Y N N N N N -3.472 -2.557 21.938 3.645  -3.329 -0.191 N20 A1B8B 22 
A1B8B N5  N3  N 0 1 N N N N N N -0.754 4.351  21.736 -2.992 0.007  0.396  N5  A1B8B 23 
A1B8B N7  N4  N 0 1 Y N N N N N -2.228 4.110  19.989 -1.232 1.566  0.324  N7  A1B8B 24 
A1B8B N8  N5  N 0 1 Y N N N N N -3.114 3.404  19.271 0.006  1.894  0.252  N8  A1B8B 25 
A1B8B H2  H2  H 0 1 N N N N N N -5.684 0.860  20.289 1.950  3.191  -1.082 H2  A1B8B 26 
A1B8B H3  H3  H 0 1 N N N N N N -7.353 -0.167 18.806 4.302  3.899  -1.218 H3  A1B8B 27 
A1B8B H4  H4  H 0 1 N N N N N N -2.594 -0.810 19.204 2.698  -0.509 -1.672 H4  A1B8B 28 
A1B8B H5  H5  H 0 1 N N N N N N -2.958 -3.085 19.995 4.418  -2.264 -1.798 H5  A1B8B 29 
A1B8B H6  H6  H 0 1 N N N N N N -1.213 1.746  22.123 -1.013 -1.760 0.194  H6  A1B8B 30 
A1B8B H7  H7  H 0 1 N N N N N N 1.563  5.471  20.815 -5.869 1.772  0.714  H7  A1B8B 31 
A1B8B H8  H8  H 0 1 N N N N N N 1.145  7.141  21.328 -5.396 0.297  1.592  H8  A1B8B 32 
A1B8B H9  H9  H 0 1 N N N N N N -1.081 6.399  22.053 -3.672 1.823  -0.413 H9  A1B8B 33 
A1B8B H10 H10 H 0 1 N N N N N N -0.805 5.920  20.344 -3.462 1.817  1.355  H10 A1B8B 34 
A1B8B H11 H11 H 0 1 N N N N N N -3.937 -1.733 23.786 2.771  -4.282 1.433  H11 A1B8B 35 
A1B8B H12 H12 H 0 1 N N N N N N -3.600 0.584  23.120 0.994  -2.598 1.672  H12 A1B8B 36 
A1B8B H13 H13 H 0 1 N N N N N N -7.036 -0.121 16.369 6.063  2.543  -0.162 H13 A1B8B 37 
A1B8B H14 H14 H 0 1 N N N N N N -3.370 1.986  16.878 3.135  -0.246 1.188  H14 A1B8B 38 
A1B8B H15 H15 H 0 1 N N N N N N -5.050 0.958  15.410 5.482  0.474  1.035  H15 A1B8B 39 
A1B8B H16 H16 H 0 1 N N N N N N -0.819 4.621  23.821 -2.825 -1.720 -0.789 H16 A1B8B 40 
A1B8B H17 H17 H 0 1 N N N N N N -0.411 2.959  23.275 -3.299 -0.246 -1.668 H17 A1B8B 41 
A1B8B H18 H18 H 0 1 N N N N N N 1.763  3.742  22.457 -5.023 -1.772 0.338  H18 A1B8B 42 
A1B8B H19 H19 H 0 1 N N N N N N 1.556  4.133  24.198 -5.232 -1.765 -1.430 H19 A1B8B 43 
A1B8B H20 H20 H 0 1 N N N N N N 3.227  5.851  24.042 -7.318 -0.879 0.505  H20 A1B8B 44 
A1B8B H21 H21 H 0 1 N N N N N N 3.463  5.474  22.302 -7.706 0.657  -0.307 H21 A1B8B 45 
A1B8B H22 H22 H 0 1 N N N N N N 3.058  7.148  22.812 -7.444 -0.818 -1.269 H22 A1B8B 46 
# 
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 
A1B8B C12 C13 DOUB Y N 1  
A1B8B C12 C11 SING Y N 2  
A1B8B C13 C14 SING Y N 3  
A1B8B C11 C10 DOUB Y N 4  
A1B8B C14 C15 DOUB Y N 5  
A1B8B C10 C15 SING Y N 6  
A1B8B C10 C9  SING N N 7  
A1B8B N8  C9  DOUB Y N 8  
A1B8B N8  N7  SING Y N 9  
A1B8B C9  C16 SING Y N 10 
A1B8B N7  C6  DOUB Y N 11 
A1B8B C22 C21 DOUB Y N 12 
A1B8B C22 C17 SING Y N 13 
A1B8B C16 C17 SING N N 14 
A1B8B C16 C23 DOUB Y N 15 
A1B8B C21 N20 SING Y N 16 
A1B8B C6  C23 SING Y N 17 
A1B8B C6  N5  SING N N 18 
A1B8B C17 C18 DOUB Y N 19 
A1B8B C24 C25 SING N N 20 
A1B8B C24 N5  SING N N 21 
A1B8B C25 N2  SING N N 22 
A1B8B N5  C4  SING N N 23 
A1B8B N20 C19 DOUB Y N 24 
A1B8B C18 C19 SING Y N 25 
A1B8B N2  C1  SING N N 26 
A1B8B N2  C3  SING N N 27 
A1B8B C4  C3  SING N N 28 
A1B8B C15 H2  SING N N 29 
A1B8B C14 H3  SING N N 30 
A1B8B C22 H4  SING N N 31 
A1B8B C21 H5  SING N N 32 
A1B8B C23 H6  SING N N 33 
A1B8B C25 H7  SING N N 34 
A1B8B C25 H8  SING N N 35 
A1B8B C24 H9  SING N N 36 
A1B8B C24 H10 SING N N 37 
A1B8B C19 H11 SING N N 38 
A1B8B C18 H12 SING N N 39 
A1B8B C13 H13 SING N N 40 
A1B8B C11 H14 SING N N 41 
A1B8B C12 H15 SING N N 42 
A1B8B C4  H16 SING N N 43 
A1B8B C4  H17 SING N N 44 
A1B8B C3  H18 SING N N 45 
A1B8B C3  H19 SING N N 46 
A1B8B C1  H20 SING N N 47 
A1B8B C1  H21 SING N N 48 
A1B8B C1  H22 SING N N 49 
# 
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 
A1B8B SMILES           ACDLabs              14.52   "CN1CCN(CC1)c1nnc(c2ccccc2)c(c1)c1ccncc1"                                                                                
A1B8B InChI            InChI                1.06    "InChI=1S/C20H21N5/c1-24-11-13-25(14-12-24)19-15-18(16-7-9-21-10-8-16)20(23-22-19)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3" 
A1B8B InChIKey         InChI                1.06    CXPCCLCRWYXEET-UHFFFAOYSA-N                                                                                              
A1B8B SMILES_CANONICAL CACTVS               3.385   "CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccccc4"                                                                                
A1B8B SMILES           CACTVS               3.385   "CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccccc4"                                                                                
A1B8B SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1CCN(CC1)c2cc(c(nn2)c3ccccc3)c4ccncc4"                                                                                
A1B8B SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1CCN(CC1)c2cc(c(nn2)c3ccccc3)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 
A1B8B "SYSTEMATIC NAME" ACDLabs              14.52   "6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine" 
A1B8B "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-(4-methylpiperazin-1-yl)-3-phenyl-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 
A1B8B "Create component" 2025-04-09 RCSB 
A1B8B "Initial release"  2025-04-30 RCSB 
# 
