data_A1CTD
# 
_chem_comp.id                                    A1CTD 
_chem_comp.name                                  "(3P)-6-(1-methylpiperidin-4-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-12 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        380.485 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CTD 
_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        9Y8B 
_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 
A1CTD C1  C1  C 0 1 N N N N N N 2.604  6.458  26.325 7.882  -0.343 -0.530 C1  A1CTD 1  
A1CTD C10 C2  C 0 1 Y N N N N N -2.279 1.666  22.062 0.384  0.504  0.118  C10 A1CTD 2  
A1CTD C11 C3  C 0 1 Y N N N N N -2.657 0.241  22.265 -0.243 1.825  -0.126 C11 A1CTD 3  
A1CTD C12 C4  C 0 1 Y N N N N N -3.158 -0.212 23.482 0.162  2.955  0.590  C12 A1CTD 4  
A1CTD C13 C5  C 0 1 Y N N N N N -3.390 -1.562 23.655 -0.447 4.166  0.331  C13 A1CTD 5  
A1CTD C15 C6  C 0 1 Y N N N N N -2.684 -2.038 21.545 -1.807 3.224  -1.278 C15 A1CTD 6  
A1CTD C16 C7  C 0 1 Y N N N N N -2.421 -0.711 21.278 -1.251 1.976  -1.082 C16 A1CTD 7  
A1CTD C17 C8  C 0 1 Y N N N N N -2.575 2.414  20.901 -0.399 -0.645 0.339  C17 A1CTD 8  
A1CTD C18 C9  C 0 1 Y N N N N N -3.500 1.937  19.839 -1.878 -0.553 0.331  C18 A1CTD 9  
A1CTD C19 C10 C 0 1 Y N N N N N -3.119 1.885  18.507 -2.628 -1.606 -0.163 C19 A1CTD 10 
A1CTD C20 C11 C 0 1 Y N N N N N -3.981 1.367  17.505 -4.028 -1.515 -0.162 C20 A1CTD 11 
A1CTD C21 C12 C 0 1 Y N N N N N -3.597 1.266  16.144 -4.825 -2.564 -0.655 C21 A1CTD 12 
A1CTD C22 C13 C 0 1 Y N N N N N -4.441 0.717  15.219 -6.181 -2.444 -0.639 C22 A1CTD 13 
A1CTD C23 C14 C 0 1 Y N N N N N -5.688 0.252  15.593 -6.793 -1.296 -0.141 C23 A1CTD 14 
A1CTD C24 C15 C 0 1 Y N N N N N -6.099 0.332  16.894 -6.054 -0.261 0.344  C24 A1CTD 15 
A1CTD C25 C16 C 0 1 Y N N N N N -5.258 0.893  17.886 -4.652 -0.347 0.345  C25 A1CTD 16 
A1CTD C26 C17 C 0 1 Y N N N N N -5.624 0.961  19.249 -3.861 0.706  0.840  C26 A1CTD 17 
A1CTD C27 C18 C 0 1 Y N N N N N -4.770 1.466  20.186 -2.507 0.599  0.831  C27 A1CTD 18 
A1CTD C3  C19 C 0 1 N N N N N N 2.197  5.462  24.107 5.810  -1.496 -1.017 C3  A1CTD 19 
A1CTD C4  C20 C 0 1 N N N N N N 1.114  5.132  23.081 4.288  -1.342 -1.040 C4  A1CTD 20 
A1CTD C5  C21 C 0 1 N N N N N N 0.652  5.004  25.948 5.981  -0.085 0.946  C5  A1CTD 21 
A1CTD C6  C22 C 0 1 N N N N N N -0.463 4.672  24.966 4.463  0.112  0.981  C6  A1CTD 22 
A1CTD C7  C23 C 0 1 N N N N N N 0.109  4.132  23.655 3.780  -1.123 0.388  C7  A1CTD 23 
A1CTD C8  C24 C 0 1 Y N N N N N -0.917 3.519  22.725 2.288  -0.911 0.365  C8  A1CTD 24 
A1CTD C9  C25 C 0 1 Y N N N N N -1.452 2.269  23.005 1.774  0.354  0.131  C9  A1CTD 25 
A1CTD N14 N1  N 0 1 Y N N N N N -3.163 -2.479 22.710 -1.400 4.264  -0.576 N14 A1CTD 26 
A1CTD N2  N2  N 0 1 N N N N N N 1.574  6.011  25.348 6.417  -0.289 -0.442 N2  A1CTD 27 
A1CTD N28 N3  N 0 1 Y N N N N N -2.042 3.628  20.689 0.198  -1.810 0.554  N28 A1CTD 28 
A1CTD N29 N4  N 0 1 Y N N N N N -1.222 4.186  21.612 1.475  -1.931 0.568  N29 A1CTD 29 
A1CTD H1  H1  H 0 1 N N N N N N 2.110  6.855  27.224 8.181  -0.420 -1.576 H1  A1CTD 30 
A1CTD H2  H2  H 0 1 N N N N N N 3.240  5.605  26.603 8.306  0.563  -0.097 H2  A1CTD 31 
A1CTD H3  H3  H 0 1 N N N N N N 3.224  7.244  25.870 8.247  -1.213 0.017  H3  A1CTD 32 
A1CTD H4  H4  H 0 1 N N N N N N -3.363 0.484  24.282 0.941  2.882  1.335  H4  A1CTD 33 
A1CTD H5  H5  H 0 1 N N N N N N -3.776 -1.895 24.607 -0.141 5.044  0.880  H5  A1CTD 34 
A1CTD H6  H6  H 0 1 N N N N N N -2.491 -2.762 20.767 -2.590 3.349  -2.011 H6  A1CTD 35 
A1CTD H7  H7  H 0 1 N N N N N N -2.036 -0.414 20.314 -1.590 1.129  -1.661 H7  A1CTD 36 
A1CTD H8  H8  H 0 1 N N N N N N -2.142 2.248  18.225 -2.139 -2.489 -0.546 H8  A1CTD 37 
A1CTD H9  H9  H 0 1 N N N N N N -2.627 1.627  15.835 -4.363 -3.459 -1.044 H9  A1CTD 38 
A1CTD H10 H10 H 0 1 N N N N N N -4.131 0.646  14.187 -6.790 -3.251 -1.018 H10 A1CTD 39 
A1CTD H11 H11 H 0 1 N N N N N N -6.343 -0.178 14.850 -7.871 -1.227 -0.141 H11 A1CTD 40 
A1CTD H12 H12 H 0 1 N N N N N N -7.076 -0.037 17.169 -6.544 0.622  0.727  H12 A1CTD 41 
A1CTD H13 H13 H 0 1 N N N N N N -6.597 0.607  19.555 -4.330 1.598  1.227  H13 A1CTD 42 
A1CTD H14 H14 H 0 1 N N N N N N -5.082 1.503  21.219 -1.906 1.410  1.216  H14 A1CTD 43 
A1CTD H15 H15 H 0 1 N N N N N N 2.756  4.547  24.354 6.078  -2.362 -0.411 H15 A1CTD 44 
A1CTD H16 H16 H 0 1 N N N N N N 2.885  6.209  23.683 6.176  -1.637 -2.034 H16 A1CTD 45 
A1CTD H17 H17 H 0 1 N N N N N N 1.585  4.697  22.187 4.018  -0.484 -1.657 H17 A1CTD 46 
A1CTD H18 H18 H 0 1 N N N N N N 0.585  6.056  22.805 3.836  -2.244 -1.453 H18 A1CTD 47 
A1CTD H19 H19 H 0 1 N N N N N N 0.215  5.414  26.871 6.471  0.799  1.354  H19 A1CTD 48 
A1CTD H20 H20 H 0 1 N N N N N N 1.215  4.089  26.184 6.248  -0.957 1.542  H20 A1CTD 49 
A1CTD H21 H21 H 0 1 N N N N N N -1.043 5.583  24.758 4.138  0.247  2.013  H21 A1CTD 50 
A1CTD H22 H22 H 0 1 N N N N N N -1.121 3.912  25.412 4.197  0.992  0.396  H22 A1CTD 51 
A1CTD H23 H23 H 0 1 N N N N N N 0.731  3.280  23.967 4.015  -1.997 0.996  H23 A1CTD 52 
A1CTD H24 H24 H 0 1 N N N N N N -1.230 1.773  23.938 2.427  1.197  -0.037 H24 A1CTD 53 
# 
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 
A1CTD C22 C23 DOUB Y N 1  
A1CTD C22 C21 SING Y N 2  
A1CTD C23 C24 SING Y N 3  
A1CTD C21 C20 DOUB Y N 4  
A1CTD C24 C25 DOUB Y N 5  
A1CTD C20 C25 SING Y N 6  
A1CTD C20 C19 SING Y N 7  
A1CTD C25 C26 SING Y N 8  
A1CTD C19 C18 DOUB Y N 9  
A1CTD C26 C27 DOUB Y N 10 
A1CTD C18 C27 SING Y N 11 
A1CTD C18 C17 SING N N 12 
A1CTD N28 C17 DOUB Y N 13 
A1CTD N28 N29 SING Y N 14 
A1CTD C17 C10 SING Y N 15 
A1CTD C16 C15 DOUB Y N 16 
A1CTD C16 C11 SING Y N 17 
A1CTD C15 N14 SING Y N 18 
A1CTD N29 C8  DOUB Y N 19 
A1CTD C10 C11 SING N N 20 
A1CTD C10 C9  DOUB Y N 21 
A1CTD C11 C12 DOUB Y N 22 
A1CTD N14 C13 DOUB Y N 23 
A1CTD C8  C9  SING Y N 24 
A1CTD C8  C7  SING N N 25 
A1CTD C4  C7  SING N N 26 
A1CTD C4  C3  SING N N 27 
A1CTD C12 C13 SING Y N 28 
A1CTD C7  C6  SING N N 29 
A1CTD C3  N2  SING N N 30 
A1CTD C6  C5  SING N N 31 
A1CTD N2  C5  SING N N 32 
A1CTD N2  C1  SING N N 33 
A1CTD C1  H1  SING N N 34 
A1CTD C1  H2  SING N N 35 
A1CTD C1  H3  SING N N 36 
A1CTD C12 H4  SING N N 37 
A1CTD C13 H5  SING N N 38 
A1CTD C15 H6  SING N N 39 
A1CTD C16 H7  SING N N 40 
A1CTD C19 H8  SING N N 41 
A1CTD C21 H9  SING N N 42 
A1CTD C22 H10 SING N N 43 
A1CTD C23 H11 SING N N 44 
A1CTD C24 H12 SING N N 45 
A1CTD C26 H13 SING N N 46 
A1CTD C27 H14 SING N N 47 
A1CTD C3  H15 SING N N 48 
A1CTD C3  H16 SING N N 49 
A1CTD C4  H17 SING N N 50 
A1CTD C4  H18 SING N N 51 
A1CTD C5  H19 SING N N 52 
A1CTD C5  H20 SING N N 53 
A1CTD C6  H21 SING N N 54 
A1CTD C6  H22 SING N N 55 
A1CTD C7  H23 SING N N 56 
A1CTD C9  H24 SING N N 57 
# 
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 
A1CTD SMILES           ACDLabs              14.52   "CN1CCC(CC1)c1nnc(c2cc3ccccc3cc2)c(c1)c1ccncc1"                                                                                                          
A1CTD InChI            InChI                1.06    "InChI=1S/C25H24N4/c1-29-14-10-20(11-15-29)24-17-23(19-8-12-26-13-9-19)25(28-27-24)22-7-6-18-4-2-3-5-21(18)16-22/h2-9,12-13,16-17,20H,10-11,14-15H2,1H3" 
A1CTD InChIKey         InChI                1.06    MSCFDAJGRPMPRU-UHFFFAOYSA-N                                                                                                                              
A1CTD SMILES_CANONICAL CACTVS               3.385   "CN1CCC(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4"                                                                                                          
A1CTD SMILES           CACTVS               3.385   "CN1CCC(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4"                                                                                                          
A1CTD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1CCC(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5ccncc5"                                                                                                          
A1CTD SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1CCC(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5ccncc5"                                                                                                          
# 
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 
A1CTD "SYSTEMATIC NAME" ACDLabs              14.52   "(3P)-6-(1-methylpiperidin-4-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine" 
A1CTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-(1-methylpiperidin-4-yl)-3-naphthalen-2-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 
A1CTD "Create component" 2025-09-12 RCSB 
A1CTD "Initial release"  2025-09-24 RCSB 
# 
