data_A1CX9
# 
_chem_comp.id                                    A1CX9 
_chem_comp.name                                  "N,N-dimethyl-6-phenyl-5-(pyridin-4-yl)pyridazin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-10 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        276.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CX9 
_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        9YLH 
_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 
A1CX9 C3  C1  C 0 1 N N N N N N 0.051  3.634  23.288 5.148  1.079  0.061  C3  A1CX9 1  
A1CX9 C5  C2  C 0 1 Y N N N N N -1.757 2.128  21.732 1.857  -0.721 0.077  C5  A1CX9 2  
A1CX9 C7  C3  C 0 1 Y N N N N N -2.986 0.017  21.319 -0.556 -1.399 0.107  C7  A1CX9 3  
A1CX9 C8  C4  C 0 1 Y N N N N N -3.377 -0.321 22.611 -0.526 -2.521 -0.726 C8  A1CX9 4  
A1CX9 C12 C5  C 0 1 Y N N N N N -2.833 -1.023 20.406 -1.614 -1.277 1.013  C12 A1CX9 5  
A1CX9 C9  C6  C 0 1 Y N N N N N -3.592 -1.648 22.927 -1.533 -3.458 -0.623 C9  A1CX9 6  
A1CX9 C13 C7  C 0 1 Y N N N N N -3.224 2.114  19.846 0.191  1.000  -0.075 C13 A1CX9 7  
A1CX9 C14 C8  C 0 1 Y N N N N N -4.239 1.540  18.923 -1.224 1.436  -0.123 C14 A1CX9 8  
A1CX9 C15 C9  C 0 1 Y N N N N N -5.397 0.935  19.406 -1.608 2.637  0.472  C15 A1CX9 9  
A1CX9 C16 C10 C 0 1 Y N N N N N -6.354 0.444  18.533 -2.928 3.037  0.424  C16 A1CX9 10 
A1CX9 C17 C11 C 0 1 Y N N N N N -6.172 0.547  17.172 -3.869 2.250  -0.215 C17 A1CX9 11 
A1CX9 C18 C12 C 0 1 Y N N N N N -5.033 1.143  16.678 -3.494 1.057  -0.807 C18 A1CX9 12 
A1CX9 C1  C13 C 0 1 N N N N N N -0.209 5.519  21.683 4.597  -1.398 0.034  C1  A1CX9 13 
A1CX9 C11 C14 C 0 1 Y N N N N N -3.071 -2.320 20.815 -2.580 -2.262 1.049  C11 A1CX9 14 
A1CX9 C19 C15 C 0 1 Y N N N N N -4.071 1.637  17.543 -2.177 0.649  -0.770 C19 A1CX9 15 
A1CX9 C4  C16 C 0 1 Y N N N N N -1.442 3.432  21.360 2.801  0.301  0.000  C4  A1CX9 16 
A1CX9 C6  C17 C 0 1 Y N N N N N -2.675 1.427  20.952 0.508  -0.369 0.036  C6  A1CX9 17 
A1CX9 N10 N1  N 0 1 Y N N N N N -3.446 -2.650 22.055 -2.514 -3.306 0.245  N10 A1CX9 18 
A1CX9 N2  N2  N 0 1 N N N N N N -0.561 4.169  22.083 4.157  -0.001 0.031  N2  A1CX9 19 
A1CX9 N20 N3  N 0 1 Y N N N N N -2.870 3.366  19.548 1.166  1.895  -0.136 N20 A1CX9 20 
A1CX9 N21 N4  N 0 1 Y N N N N N -1.981 4.029  20.303 2.405  1.562  -0.103 N21 A1CX9 21 
A1CX9 H1  H1  H 0 1 N N N N N N 0.729  4.385  23.720 5.418  1.352  -0.959 H1  A1CX9 22 
A1CX9 H2  H2  H 0 1 N N N N N N -0.733 3.385  24.018 4.726  1.945  0.570  H2  A1CX9 23 
A1CX9 H3  H3  H 0 1 N N N N N N 0.621  2.727  23.038 6.037  0.742  0.594  H3  A1CX9 24 
A1CX9 H4  H4  H 0 1 N N N N N N -1.303 1.673  22.600 2.161  -1.754 0.162  H4  A1CX9 25 
A1CX9 H5  H5  H 0 1 N N N N N N -3.511 0.447  23.359 0.274  -2.652 -1.440 H5  A1CX9 26 
A1CX9 H6  H6  H 0 1 N N N N N N -2.532 -0.817 19.389 -1.674 -0.426 1.674  H6  A1CX9 27 
A1CX9 H7  H7  H 0 1 N N N N N N -3.895 -1.889 23.935 -1.519 -4.328 -1.263 H7  A1CX9 28 
A1CX9 H8  H8  H 0 1 N N N N N N -5.550 0.848  20.472 -0.874 3.252  0.971  H8  A1CX9 29 
A1CX9 H9  H9  H 0 1 N N N N N N -7.247 -0.022 18.922 -3.226 3.967  0.885  H9  A1CX9 30 
A1CX9 H10 H10 H 0 1 N N N N N N -6.920 0.162  16.494 -4.901 2.567  -0.250 H10 A1CX9 31 
A1CX9 H11 H11 H 0 1 N N N N N N -4.889 1.226  15.611 -4.234 0.447  -1.304 H11 A1CX9 32 
A1CX9 H12 H12 H 0 1 N N N N N N 0.514  5.937  22.399 4.731  -1.739 -0.993 H12 A1CX9 33 
A1CX9 H13 H13 H 0 1 N N N N N N 0.239  5.499  20.679 5.542  -1.481 0.570  H13 A1CX9 34 
A1CX9 H14 H14 H 0 1 N N N N N N -1.114 6.145  21.668 3.845  -2.014 0.526  H14 A1CX9 35 
A1CX9 H15 H15 H 0 1 N N N N N N -2.947 -3.113 20.092 -3.401 -2.177 1.746  H15 A1CX9 36 
A1CX9 H16 H16 H 0 1 N N N N N N -3.182 2.102  17.144 -1.886 -0.282 -1.233 H16 A1CX9 37 
# 
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 
A1CX9 C18 C17 DOUB Y N 1  
A1CX9 C18 C19 SING Y N 2  
A1CX9 C17 C16 SING Y N 3  
A1CX9 C19 C14 DOUB Y N 4  
A1CX9 C16 C15 DOUB Y N 5  
A1CX9 C14 C15 SING Y N 6  
A1CX9 C14 C13 SING N N 7  
A1CX9 N20 C13 DOUB Y N 8  
A1CX9 N20 N21 SING Y N 9  
A1CX9 C13 C6  SING Y N 10 
A1CX9 N21 C4  DOUB Y N 11 
A1CX9 C12 C11 DOUB Y N 12 
A1CX9 C12 C7  SING Y N 13 
A1CX9 C11 N10 SING Y N 14 
A1CX9 C6  C7  SING N N 15 
A1CX9 C6  C5  DOUB Y N 16 
A1CX9 C7  C8  DOUB Y N 17 
A1CX9 C4  C5  SING Y N 18 
A1CX9 C4  N2  SING N N 19 
A1CX9 C1  N2  SING N N 20 
A1CX9 N10 C9  DOUB Y N 21 
A1CX9 N2  C3  SING N N 22 
A1CX9 C8  C9  SING Y N 23 
A1CX9 C3  H1  SING N N 24 
A1CX9 C3  H2  SING N N 25 
A1CX9 C3  H3  SING N N 26 
A1CX9 C5  H4  SING N N 27 
A1CX9 C8  H5  SING N N 28 
A1CX9 C12 H6  SING N N 29 
A1CX9 C9  H7  SING N N 30 
A1CX9 C15 H8  SING N N 31 
A1CX9 C16 H9  SING N N 32 
A1CX9 C17 H10 SING N N 33 
A1CX9 C18 H11 SING N N 34 
A1CX9 C1  H12 SING N N 35 
A1CX9 C1  H13 SING N N 36 
A1CX9 C1  H14 SING N N 37 
A1CX9 C11 H15 SING N N 38 
A1CX9 C19 H16 SING N N 39 
# 
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 
A1CX9 SMILES           ACDLabs              14.52   "CN(C)c1cc(c(nn1)c1ccccc1)c1ccncc1"                                                              
A1CX9 InChI            InChI                1.06    "InChI=1S/C17H16N4/c1-21(2)16-12-15(13-8-10-18-11-9-13)17(20-19-16)14-6-4-3-5-7-14/h3-12H,1-2H3" 
A1CX9 InChIKey         InChI                1.06    JZNLARIEJUCAJO-UHFFFAOYSA-N                                                                      
A1CX9 SMILES_CANONICAL CACTVS               3.385   "CN(C)c1cc(c2ccncc2)c(nn1)c3ccccc3"                                                              
A1CX9 SMILES           CACTVS               3.385   "CN(C)c1cc(c2ccncc2)c(nn1)c3ccccc3"                                                              
A1CX9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1cc(c(nn1)c2ccccc2)c3ccncc3"                                                              
A1CX9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1cc(c(nn1)c2ccccc2)c3ccncc3"                                                              
# 
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 
A1CX9 "SYSTEMATIC NAME" ACDLabs              14.52   "N,N-dimethyl-6-phenyl-5-(pyridin-4-yl)pyridazin-3-amine"      
A1CX9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N},~{N}-dimethyl-6-phenyl-5-pyridin-4-yl-pyridazin-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CX9 "Create component" 2025-10-10 RCSB 
A1CX9 "Initial release"  2025-11-19 RCSB 
# 
