data_A1CRZ
# 
_chem_comp.id                                    A1CRZ 
_chem_comp.name                                  "(3P)-6-chloro-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H12 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-02 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        317.772 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CRZ 
_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        9Q5B 
_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 
A1CRZ C3   C1  C  0 1 Y N N N N N -2.781 1.947  20.741 0.809  0.820  -0.155 C3   A1CRZ 1  
A1CRZ C4   C2  C  0 1 Y N N N N N -2.419 1.224  21.900 1.695  -0.257 0.041  C4   A1CRZ 2  
A1CRZ C5   C3  C  0 1 Y N N N N N -1.522 1.798  22.784 3.061  0.032  0.115  C5   A1CRZ 3  
A1CRZ C6   C4  C  0 1 Y N N N N N -1.037 3.060  22.551 3.452  1.356  -0.009 C6   A1CRZ 4  
A1CRZ CL23 CL1 CL 0 0 N N N N N N 0.101  3.822  23.703 5.135  1.773  0.076  CL23 A1CRZ 5  
A1CRZ N1   N1  N  0 1 Y N N N N N -1.406 3.707  21.452 2.547  2.302  -0.190 N1   A1CRZ 6  
A1CRZ C7   C5  C  0 1 Y N N N N N -2.791 -0.208 22.230 1.197  -1.648 0.164  C7   A1CRZ 7  
A1CRZ C12  C6  C  0 1 Y N N N N N -2.724 -1.156 21.176 0.157  -1.962 1.043  C12  A1CRZ 8  
A1CRZ C11  C7  C  0 1 Y N N N N N -2.976 -2.500 21.444 -0.276 -3.270 1.126  C11  A1CRZ 9  
A1CRZ N10  N2  N  0 1 Y N N N N N -3.211 -2.888 22.714 0.278  -4.215 0.391  N10  A1CRZ 10 
A1CRZ C9   C8  C  0 1 Y N N N N N -3.207 -2.025 23.755 1.262  -3.961 -0.450 C9   A1CRZ 11 
A1CRZ C8   C9  C  0 1 Y N N N N N -2.964 -0.650 23.538 1.752  -2.679 -0.600 C8   A1CRZ 12 
A1CRZ N2   N3  N  0 1 Y N N N N N -2.252 3.163  20.504 1.291  2.052  -0.261 N2   A1CRZ 13 
A1CRZ C13  C10 C  0 1 Y N N N N N -3.715 1.439  19.726 -0.650 0.579  -0.249 C13  A1CRZ 14 
A1CRZ C18  C11 C  0 1 Y N N N N N -3.361 1.526  18.405 -1.533 1.512  0.263  C18  A1CRZ 15 
A1CRZ C17  C12 C  0 1 Y N N N N N -4.206 1.028  17.478 -2.914 1.280  0.166  C17  A1CRZ 16 
A1CRZ C22  C13 C  0 1 Y N N N N N -3.804 1.005  16.159 -3.844 2.205  0.674  C22  A1CRZ 17 
A1CRZ C21  C14 C  0 1 Y N N N N N -4.690 0.539  15.200 -5.176 1.951  0.563  C21  A1CRZ 18 
A1CRZ C20  C15 C  0 1 Y N N N N N -5.952 0.034  15.581 -5.635 0.785  -0.047 C20  A1CRZ 19 
A1CRZ C19  C16 C  0 1 Y N N N N N -6.325 0.039  16.897 -4.764 -0.133 -0.549 C19  A1CRZ 20 
A1CRZ C16  C17 C  0 1 Y N N N N N -5.476 0.535  17.854 -3.381 0.094  -0.455 C16  A1CRZ 21 
A1CRZ C15  C18 C  0 1 Y N N N N N -5.869 0.505  19.165 -2.456 -0.835 -0.965 C15  A1CRZ 22 
A1CRZ C14  C19 C  0 1 Y N N N N N -4.978 0.974  20.121 -1.124 -0.593 -0.862 C14  A1CRZ 23 
A1CRZ H1   H1  H  0 1 N N N N N N -1.203 1.251  23.659 3.789  -0.752 0.264  H1   A1CRZ 24 
A1CRZ H2   H2  H  0 1 N N N N N N -2.479 -0.838 20.173 -0.301 -1.194 1.648  H2   A1CRZ 25 
A1CRZ H3   H3  H  0 1 N N N N N N -2.983 -3.224 20.643 -1.079 -3.523 1.802  H3   A1CRZ 26 
A1CRZ H4   H4  H  0 1 N N N N N N -3.390 -2.388 24.756 1.687  -4.765 -1.032 H4   A1CRZ 27 
A1CRZ H5   H5  H  0 1 N N N N N N -2.914 0.041  24.367 2.554  -2.477 -1.294 H5   A1CRZ 28 
A1CRZ H6   H6  H  0 1 N N N N N N -2.427 1.983  18.112 -1.164 2.411  0.733  H6   A1CRZ 29 
A1CRZ H7   H7  H  0 1 N N N N N N -2.818 1.344  15.878 -3.502 3.113  1.149  H7   A1CRZ 30 
A1CRZ H8   H8  H  0 1 N N N N N N -4.413 0.562  14.156 -5.888 2.662  0.954  H8   A1CRZ 31 
A1CRZ H9   H9  H  0 1 N N N N N N -6.624 -0.357 14.832 -6.698 0.606  -0.121 H9   A1CRZ 32 
A1CRZ H10  H10 H  0 1 N N N N N N -7.291 -0.349 17.184 -5.135 -1.033 -1.018 H10  A1CRZ 33 
A1CRZ H11  H11 H  0 1 N N N N N N -6.841 0.128  19.447 -2.806 -1.740 -1.439 H11  A1CRZ 34 
A1CRZ H12  H12 H  0 1 N N N N N N -5.256 0.981  21.165 -0.420 -1.309 -1.260 H12  A1CRZ 35 
# 
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 
A1CRZ C21 C20  SING Y N 1  
A1CRZ C21 C22  DOUB Y N 2  
A1CRZ C20 C19  DOUB Y N 3  
A1CRZ C22 C17  SING Y N 4  
A1CRZ C19 C16  SING Y N 5  
A1CRZ C17 C16  DOUB Y N 6  
A1CRZ C17 C18  SING Y N 7  
A1CRZ C16 C15  SING Y N 8  
A1CRZ C18 C13  DOUB Y N 9  
A1CRZ C15 C14  DOUB Y N 10 
A1CRZ C13 C14  SING Y N 11 
A1CRZ C13 C3   SING N N 12 
A1CRZ N2  C3   DOUB Y N 13 
A1CRZ N2  N1   SING Y N 14 
A1CRZ C3  C4   SING Y N 15 
A1CRZ C12 C11  DOUB Y N 16 
A1CRZ C12 C7   SING Y N 17 
A1CRZ C11 N10  SING Y N 18 
A1CRZ N1  C6   DOUB Y N 19 
A1CRZ C4  C7   SING N N 20 
A1CRZ C4  C5   DOUB Y N 21 
A1CRZ C7  C8   DOUB Y N 22 
A1CRZ C6  C5   SING Y N 23 
A1CRZ C6  CL23 SING N N 24 
A1CRZ N10 C9   DOUB Y N 25 
A1CRZ C8  C9   SING Y N 26 
A1CRZ C5  H1   SING N N 27 
A1CRZ C12 H2   SING N N 28 
A1CRZ C11 H3   SING N N 29 
A1CRZ C9  H4   SING N N 30 
A1CRZ C8  H5   SING N N 31 
A1CRZ C18 H6   SING N N 32 
A1CRZ C22 H7   SING N N 33 
A1CRZ C21 H8   SING N N 34 
A1CRZ C20 H9   SING N N 35 
A1CRZ C19 H10  SING N N 36 
A1CRZ C15 H11  SING N N 37 
A1CRZ C14 H12  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 
A1CRZ SMILES           ACDLabs              14.52   "Clc1cc(c(nn1)c1ccc2ccccc2c1)c1ccncc1"                                                                
A1CRZ InChI            InChI                1.06    "InChI=1S/C19H12ClN3/c20-18-12-17(14-7-9-21-10-8-14)19(23-22-18)16-6-5-13-3-1-2-4-15(13)11-16/h1-12H" 
A1CRZ InChIKey         InChI                1.06    XWQSPVNHITVMSG-UHFFFAOYSA-N                                                                           
A1CRZ SMILES_CANONICAL CACTVS               3.385   "Clc1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3"                                                                
A1CRZ SMILES           CACTVS               3.385   "Clc1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3"                                                                
A1CRZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2cc(ccc2c1)c3c(cc(nn3)Cl)c4ccncc4"                                                              
A1CRZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2cc(ccc2c1)c3c(cc(nn3)Cl)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 
A1CRZ "SYSTEMATIC NAME" ACDLabs              14.52   "(3P)-6-chloro-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine" 
A1CRZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 6-chloranyl-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 
A1CRZ "Create component" 2025-09-02 RCSB 
A1CRZ "Initial release"  2025-09-17 RCSB 
# 
