data_A1B7S
# 
_chem_comp.id                                    A1B7S 
_chem_comp.name                                  "(3P)-3-(naphthalen-2-yl)-6-(piperazin-1-yl)-4-(pyridin-4-yl)pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-04 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        367.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B7S 
_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        9NYT 
_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 
A1B7S C1  C1  C 0 1 N N N N N N 1.410  4.250  25.549 6.251  0.275  0.375  C1  A1B7S 1  
A1B7S C2  C2  C 0 1 N N N N N N 0.953  3.425  24.371 4.739  0.313  0.610  C2  A1B7S 2  
A1B7S C4  C3  C 0 1 N N N N N N 2.026  5.620  23.606 6.063  -1.981 -0.479 C4  A1B7S 3  
A1B7S C5  C4  C 0 1 N N N N N N 0.575  5.523  23.200 4.550  -1.944 -0.245 C5  A1B7S 4  
A1B7S C7  C5  C 0 1 Y N N N N N -0.852 3.566  22.702 2.691  -0.495 -0.231 C7  A1B7S 5  
A1B7S N3  N1  N 0 1 N N N N N N 2.162  5.443  25.076 6.729  -1.109 0.498  N3  A1B7S 6  
A1B7S C8  C6  C 0 1 Y N N N N N -1.326 2.293  23.001 2.038  0.734  -0.316 C8  A1B7S 7  
A1B7S C10 C7  C 0 1 Y N N N N N -2.714 0.324  22.410 -0.116 2.013  -0.252 C10 A1B7S 8  
A1B7S C11 C8  C 0 1 Y N N N N N -3.125 -0.042 23.689 0.261  3.129  0.501  C11 A1B7S 9  
A1B7S C12 C9  C 0 1 Y N N N N N -3.519 -1.345 23.924 -0.477 4.290  0.394  C12 A1B7S 10 
A1B7S C14 C10 C 0 1 Y N N N N N -3.137 -1.940 21.761 -1.915 3.325  -1.132 C14 A1B7S 11 
A1B7S C15 C11 C 0 1 Y N N N N N -2.726 -0.664 21.429 -1.233 2.126  -1.085 C15 A1B7S 12 
A1B7S C16 C12 C 0 1 Y N N N N N -2.601 2.460  20.991 0.002  -0.486 0.046  C16 A1B7S 13 
A1B7S C17 C13 C 0 1 Y N N N N N -3.572 1.989  19.965 -1.470 -0.535 0.205  C17 A1B7S 14 
A1B7S C18 C14 C 0 1 Y N N N N N -3.199 1.893  18.638 -2.176 -1.621 -0.280 C18 A1B7S 15 
A1B7S C19 C15 C 0 1 Y N N N N N -4.085 1.400  17.652 -3.570 -1.664 -0.122 C19 A1B7S 16 
A1B7S C20 C16 C 0 1 Y N N N N N -3.717 1.280  16.291 -4.322 -2.751 -0.601 C20 A1B7S 17 
A1B7S C21 C17 C 0 1 Y N N N N N -4.599 0.786  15.371 -5.673 -2.763 -0.430 C21 A1B7S 18 
A1B7S C22 C18 C 0 1 Y N N N N N -5.871 0.393  15.754 -6.323 -1.712 0.213  C22 A1B7S 19 
A1B7S C23 C19 C 0 1 Y N N N N N -6.266 0.494  17.058 -5.627 -0.643 0.690  C23 A1B7S 20 
A1B7S C24 C20 C 0 1 Y N N N N N -5.385 1.001  18.044 -4.232 -0.595 0.534  C24 A1B7S 21 
A1B7S C25 C21 C 0 1 Y N N N N N -5.743 1.112  19.408 -3.484 0.495  1.015  C25 A1B7S 22 
A1B7S C26 C22 C 0 1 Y N N N N N -4.861 1.592  20.331 -2.136 0.519  0.853  C26 A1B7S 23 
A1B7S C9  C23 C 0 1 Y N N N N N -2.229 1.702  22.120 0.651  0.747  -0.174 C9  A1B7S 24 
A1B7S N13 N2  N 0 1 Y N N N N N -3.533 -2.296 22.987 -1.525 4.354  -0.404 N13 A1B7S 25 
A1B7S N27 N3  N 0 1 Y N N N N N -2.106 3.680  20.762 0.716  -1.601 0.100  N27 A1B7S 26 
A1B7S N28 N4  N 0 1 Y N N N N N -1.232 4.236  21.618 1.993  -1.604 -0.027 N28 A1B7S 27 
A1B7S N6  N5  N 0 1 N N N N N N 0.040  4.200  23.528 4.073  -0.559 -0.368 N6  A1B7S 28 
A1B7S H1  H1  H 0 1 N N N N N N 0.533  4.578  26.126 6.474  0.650  -0.624 H1  A1B7S 29 
A1B7S H2  H2  H 0 1 N N N N N N 2.063  3.639  26.190 6.750  0.899  1.117  H2  A1B7S 30 
A1B7S H3  H3  H 0 1 N N N N N N 0.434  2.527  24.737 4.519  -0.036 1.618  H3  A1B7S 31 
A1B7S H4  H4  H 0 1 N N N N N N 1.829  3.126  23.777 4.378  1.335  0.491  H4  A1B7S 32 
A1B7S H5  H5  H 0 1 N N N N N N 2.600  4.836  23.091 6.425  -3.003 -0.361 H5  A1B7S 33 
A1B7S H6  H6  H 0 1 N N N N N N 2.417  6.608  23.321 6.284  -1.633 -1.488 H6  A1B7S 34 
A1B7S H7  H7  H 0 1 N N N N N N 0.490  5.690  22.116 4.052  -2.567 -0.987 H7  A1B7S 35 
A1B7S H8  H8  H 0 1 N N N N N N -0.003 6.291  23.735 4.328  -2.318 0.754  H8  A1B7S 36 
A1B7S H9  H9  H 0 1 N N N N N N 3.129  5.329  25.302 6.601  -1.454 1.437  H9  A1B7S 37 
A1B7S H11 H11 H 0 1 N N N N N N -1.003 1.776  23.893 2.590  1.646  -0.486 H11 A1B7S 38 
A1B7S H12 H12 H 0 1 N N N N N N -3.136 0.684  24.488 1.118  3.083  1.158  H12 A1B7S 39 
A1B7S H13 H13 H 0 1 N N N N N N -3.834 -1.610 24.923 -0.193 5.157  0.973  H13 A1B7S 40 
A1B7S H14 H14 H 0 1 N N N N N N -3.139 -2.693 20.986 -2.779 3.422  -1.773 H14 A1B7S 41 
A1B7S H15 H15 H 0 1 N N N N N N -2.417 -0.435 20.420 -1.558 1.288  -1.684 H15 A1B7S 42 
A1B7S H16 H16 H 0 1 N N N N N N -2.206 2.202  18.346 -1.659 -2.428 -0.777 H16 A1B7S 43 
A1B7S H17 H17 H 0 1 N N N N N N -2.729 1.582  15.976 -3.831 -3.572 -1.102 H17 A1B7S 44 
A1B7S H18 H18 H 0 1 N N N N N N -4.302 0.701  14.336 -6.248 -3.599 -0.799 H18 A1B7S 45 
A1B7S H19 H19 H 0 1 N N N N N N -6.556 0.004  15.016 -7.395 -1.745 0.335  H19 A1B7S 46 
A1B7S H20 H20 H 0 1 N N N N N N -7.261 0.184  17.340 -6.145 0.164  1.186  H20 A1B7S 47 
A1B7S H21 H21 H 0 1 N N N N N N -6.731 0.812  19.724 -3.982 1.313  1.515  H21 A1B7S 48 
A1B7S H22 H22 H 0 1 N N N N N N -5.165 1.667  21.365 -1.569 1.357  1.230  H22 A1B7S 49 
# 
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 
A1B7S C21 C22 DOUB Y N 1  
A1B7S C21 C20 SING Y N 2  
A1B7S C22 C23 SING Y N 3  
A1B7S C20 C19 DOUB Y N 4  
A1B7S C23 C24 DOUB Y N 5  
A1B7S C19 C24 SING Y N 6  
A1B7S C19 C18 SING Y N 7  
A1B7S C24 C25 SING Y N 8  
A1B7S C18 C17 DOUB Y N 9  
A1B7S C25 C26 DOUB Y N 10 
A1B7S C17 C26 SING Y N 11 
A1B7S C17 C16 SING N N 12 
A1B7S N27 C16 DOUB Y N 13 
A1B7S N27 N28 SING Y N 14 
A1B7S C16 C9  SING Y N 15 
A1B7S C15 C14 DOUB Y N 16 
A1B7S C15 C10 SING Y N 17 
A1B7S N28 C7  DOUB Y N 18 
A1B7S C14 N13 SING Y N 19 
A1B7S C9  C10 SING N N 20 
A1B7S C9  C8  DOUB Y N 21 
A1B7S C10 C11 DOUB Y N 22 
A1B7S C7  C8  SING Y N 23 
A1B7S C7  N6  SING N N 24 
A1B7S N13 C12 DOUB Y N 25 
A1B7S C5  N6  SING N N 26 
A1B7S C5  C4  SING N N 27 
A1B7S N6  C2  SING N N 28 
A1B7S C4  N3  SING N N 29 
A1B7S C11 C12 SING Y N 30 
A1B7S C2  C1  SING N N 31 
A1B7S N3  C1  SING N N 32 
A1B7S C1  H1  SING N N 33 
A1B7S C1  H2  SING N N 34 
A1B7S C2  H3  SING N N 35 
A1B7S C2  H4  SING N N 36 
A1B7S C4  H5  SING N N 37 
A1B7S C4  H6  SING N N 38 
A1B7S C5  H7  SING N N 39 
A1B7S C5  H8  SING N N 40 
A1B7S N3  H9  SING N N 41 
A1B7S C8  H11 SING N N 42 
A1B7S C11 H12 SING N N 43 
A1B7S C12 H13 SING N N 44 
A1B7S C14 H14 SING N N 45 
A1B7S C15 H15 SING N N 46 
A1B7S C18 H16 SING N N 47 
A1B7S C20 H17 SING N N 48 
A1B7S C21 H18 SING N N 49 
A1B7S C22 H19 SING N N 50 
A1B7S C23 H20 SING N N 51 
A1B7S C25 H21 SING N N 52 
A1B7S C26 H22 SING N N 53 
# 
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 
A1B7S SMILES           ACDLabs              14.52   "n1nc(cc(c2ccncc2)c1c1cc2ccccc2cc1)N1CCNCC1"                                                                                          
A1B7S InChI            InChI                1.06    "InChI=1S/C23H21N5/c1-2-4-19-15-20(6-5-17(19)3-1)23-21(18-7-9-24-10-8-18)16-22(26-27-23)28-13-11-25-12-14-28/h1-10,15-16,25H,11-14H2" 
A1B7S InChIKey         InChI                1.06    QUHUYHMRDJMTMH-UHFFFAOYSA-N                                                                                                           
A1B7S SMILES_CANONICAL CACTVS               3.385   "C1CN(CCN1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4"                                                                                        
A1B7S SMILES           CACTVS               3.385   "C1CN(CCN1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4"                                                                                        
A1B7S SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2cc(ccc2c1)c3c(cc(nn3)N4CCNCC4)c5ccncc5"                                                                                        
A1B7S SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2cc(ccc2c1)c3c(cc(nn3)N4CCNCC4)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 
A1B7S "SYSTEMATIC NAME" ACDLabs              14.52   "(3P)-3-(naphthalen-2-yl)-6-(piperazin-1-yl)-4-(pyridin-4-yl)pyridazine" 
A1B7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 3-naphthalen-2-yl-6-piperazin-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 
A1B7S "Create component" 2025-04-04 RCSB 
A1B7S "Initial release"  2025-04-16 RCSB 
# 
