data_A1BVL
# 
_chem_comp.id                                    A1BVL 
_chem_comp.name                                  "5-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N7" 
_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                        319.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BVL 
_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        9N2O 
_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 
A1BVL C13 C1  C 0 1 Y N N N N N 1.139  2.127  -12.385 -0.888 1.026  -0.102 C13 A1BVL 1  
A1BVL C14 C2  C 0 1 Y N N N N N 0.001  2.927  -12.264 -1.936 0.113  -0.195 C14 A1BVL 2  
A1BVL C15 C3  C 0 1 Y N N N N N -0.351 3.388  -11.000 -3.232 0.586  0.026  C15 A1BVL 3  
A1BVL C1  C4  C 0 1 N N N N N N 1.048  2.283  -14.843 1.361  1.729  -0.170 C1  A1BVL 4  
A1BVL C10 C5  C 0 1 Y N N N N N 3.149  -0.557 -19.156 6.404  -0.054 -0.987 C10 A1BVL 5  
A1BVL C16 C6  C 0 1 Y N N N N N -1.519 4.271  -10.778 -4.403 -0.323 -0.054 C16 A1BVL 6  
A1BVL C17 C7  C 0 1 Y N N N N N -1.601 5.083  -9.652  -5.698 0.154  0.168  C17 A1BVL 7  
A1BVL C18 C8  C 0 1 Y N N N N N -2.711 5.884  -9.475  -6.759 -0.725 0.083  C18 A1BVL 8  
A1BVL C2  C9  C 0 1 N N N N N N 1.361  1.329  -15.970 2.778  1.248  -0.494 C2  A1BVL 9  
A1BVL C20 C10 C 0 1 Y N N N N N -3.653 5.146  -11.415 -5.357 -2.487 -0.425 C20 A1BVL 10 
A1BVL C21 C11 C 0 1 Y N N N N N -2.581 4.312  -11.675 -4.241 -1.677 -0.360 C21 A1BVL 11 
A1BVL C22 C12 C 0 1 Y N N N N N 0.466  2.994  -9.945  -3.390 1.942  0.327  C22 A1BVL 12 
A1BVL C4  C13 C 0 1 N N N N N N 3.577  1.933  -15.132 2.194  -0.977 0.257  C4  A1BVL 13 
A1BVL C5  C14 C 0 1 N N N N N N 3.092  1.566  -13.736 0.778  -0.497 0.581  C5  A1BVL 14 
A1BVL C6  C15 C 0 1 Y N N N N N 3.380  0.535  -17.180 4.437  -0.272 0.190  C6  A1BVL 15 
A1BVL C8  C16 C 0 1 Y N N N N N 5.253  -0.233 -18.203 6.170  -1.686 0.734  C8  A1BVL 16 
A1BVL C9  C17 C 0 1 Y N N N N N 4.508  -0.744 -19.242 6.951  -1.086 -0.241 C9  A1BVL 17 
A1BVL N11 N1  N 0 1 Y N N N N N 2.553  0.079  -18.136 5.159  0.326  -0.747 N11 A1BVL 18 
A1BVL N12 N2  N 0 1 N N N N N N 1.648  1.787  -13.603 0.421  0.609  -0.319 N12 A1BVL 19 
A1BVL N19 N3  N 0 1 Y N N N N N -3.735 5.930  -10.332 -6.562 -1.998 -0.203 N19 A1BVL 20 
A1BVL N23 N4  N 0 1 Y N N N N N 1.535  2.222  -10.108 -2.333 2.726  0.392  N23 A1BVL 21 
A1BVL N24 N5  N 0 1 Y N N N N N 1.870  1.782  -11.329 -1.143 2.294  0.189  N24 A1BVL 22 
A1BVL N3  N6  N 0 1 N N N N N N 2.809  1.212  -16.150 3.134  0.142  0.405  N3  A1BVL 23 
A1BVL N7  N7  N 0 1 Y N N N N N 4.716  0.412  -17.156 4.929  -1.265 0.916  N7  A1BVL 24 
A1BVL H1  H1  H 0 1 N N N N N N -0.591 3.181  -13.131 -1.753 -0.924 -0.431 H1  A1BVL 25 
A1BVL H2  H2  H 0 1 N N N N N N 1.459  3.276  -15.078 1.328  2.099  0.854  H2  A1BVL 26 
A1BVL H3  H3  H 0 1 N N N N N N -0.042 2.358  -14.718 1.083  2.530  -0.855 H3  A1BVL 27 
A1BVL H4  H4  H 0 1 N N N N N N 2.528  -0.942 -19.951 6.987  0.437  -1.751 H4  A1BVL 28 
A1BVL H5  H5  H 0 1 N N N N N N -0.804 5.087  -8.923  -5.866 1.194  0.404  H5  A1BVL 29 
A1BVL H6  H6  H 0 1 N N N N N N -2.754 6.508  -8.595  -7.763 -0.366 0.254  H6  A1BVL 30 
A1BVL H7  H7  H 0 1 N N N N N N 0.909  1.705  -16.900 2.818  0.904  -1.528 H7  A1BVL 31 
A1BVL H8  H8  H 0 1 N N N N N N 0.944  0.339  -15.734 3.481  2.070  -0.357 H8  A1BVL 32 
A1BVL H9  H9  H 0 1 N N N N N N -4.468 5.166  -12.123 -5.242 -3.535 -0.656 H9  A1BVL 33 
A1BVL H10 H10 H 0 1 N N N N N N -2.569 3.700  -12.564 -3.258 -2.084 -0.543 H10 A1BVL 34 
A1BVL H11 H11 H 0 1 N N N N N N 0.220  3.331  -8.949  -4.376 2.346  0.504  H11 A1BVL 35 
A1BVL H12 H12 H 0 1 N N N N N N 4.641  1.668  -15.227 2.472  -1.778 0.942  H12 A1BVL 36 
A1BVL H13 H13 H 0 1 N N N N N N 3.453  3.015  -15.285 2.227  -1.347 -0.768 H13 A1BVL 37 
A1BVL H14 H14 H 0 1 N N N N N N 3.312  0.505  -13.547 0.075  -1.318 0.444  H14 A1BVL 38 
A1BVL H15 H15 H 0 1 N N N N N N 3.620  2.187  -12.998 0.738  -0.152 1.614  H15 A1BVL 39 
A1BVL H16 H16 H 0 1 N N N N N N 6.325  -0.358 -18.232 6.565  -2.496 1.329  H16 A1BVL 40 
A1BVL H17 H17 H 0 1 N N N N N N 4.964  -1.260 -20.074 7.964  -1.416 -0.416 H17 A1BVL 41 
# 
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 
A1BVL C9  C10 DOUB Y N 1  
A1BVL C9  C8  SING Y N 2  
A1BVL C10 N11 SING Y N 3  
A1BVL C8  N7  DOUB Y N 4  
A1BVL N11 C6  DOUB Y N 5  
A1BVL C6  N7  SING Y N 6  
A1BVL C6  N3  SING N N 7  
A1BVL N3  C2  SING N N 8  
A1BVL N3  C4  SING N N 9  
A1BVL C2  C1  SING N N 10 
A1BVL C4  C5  SING N N 11 
A1BVL C1  N12 SING N N 12 
A1BVL C5  N12 SING N N 13 
A1BVL N12 C13 SING N N 14 
A1BVL C13 C14 DOUB Y N 15 
A1BVL C13 N24 SING Y N 16 
A1BVL C14 C15 SING Y N 17 
A1BVL C21 C20 DOUB Y N 18 
A1BVL C21 C16 SING Y N 19 
A1BVL C20 N19 SING Y N 20 
A1BVL N24 N23 DOUB Y N 21 
A1BVL C15 C16 SING N N 22 
A1BVL C15 C22 DOUB Y N 23 
A1BVL C16 C17 DOUB Y N 24 
A1BVL N19 C18 DOUB Y N 25 
A1BVL N23 C22 SING Y N 26 
A1BVL C17 C18 SING Y N 27 
A1BVL C14 H1  SING N N 28 
A1BVL C1  H2  SING N N 29 
A1BVL C1  H3  SING N N 30 
A1BVL C10 H4  SING N N 31 
A1BVL C17 H5  SING N N 32 
A1BVL C18 H6  SING N N 33 
A1BVL C2  H7  SING N N 34 
A1BVL C2  H8  SING N N 35 
A1BVL C20 H9  SING N N 36 
A1BVL C21 H10 SING N N 37 
A1BVL C22 H11 SING N N 38 
A1BVL C4  H12 SING N N 39 
A1BVL C4  H13 SING N N 40 
A1BVL C5  H14 SING N N 41 
A1BVL C5  H15 SING N N 42 
A1BVL C8  H16 SING N N 43 
A1BVL C9  H17 SING N N 44 
# 
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 
A1BVL SMILES           ACDLabs              14.52   "c1nc(ncc1)N1CCN(CC1)c1cc(cnn1)c1ccncc1"                                                                          
A1BVL InChI            InChI                1.06    "InChI=1S/C17H17N7/c1-4-19-17(20-5-1)24-10-8-23(9-11-24)16-12-15(13-21-22-16)14-2-6-18-7-3-14/h1-7,12-13H,8-11H2" 
A1BVL InChIKey         InChI                1.06    ZCUNPJSEJQKINH-UHFFFAOYSA-N                                                                                       
A1BVL SMILES_CANONICAL CACTVS               3.385   "C1CN(CCN1c2cc(cnn2)c3ccncc3)c4ncccn4"                                                                            
A1BVL SMILES           CACTVS               3.385   "C1CN(CCN1c2cc(cnn2)c3ccncc3)c4ncccn4"                                                                            
A1BVL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc(nc1)N2CCN(CC2)c3cc(cnn3)c4ccncc4"                                                                          
A1BVL SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc(nc1)N2CCN(CC2)c3cc(cnn3)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 
A1BVL "SYSTEMATIC NAME" ACDLabs              14.52   "5-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine" 
A1BVL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-pyridin-4-yl-3-(4-pyrimidin-2-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 
A1BVL "Create component" 2025-01-30 RCSB 
A1BVL "Initial release"  2025-04-02 RCSB 
# 
