data_A1JNK
# 
_chem_comp.id                                    A1JNK 
_chem_comp.name                                  "5-methyl-~{N}-[(3~{R})-1-methylpiperidin-3-yl]-6-(2-methyl-1~{H}-pyrrolo[2,3-b]pyridin-6-yl)pyridazin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-19 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        336.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JNK 
_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        9SFG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JNK C1  C1  C 0 1 Y N N N N N -19.175 -36.578 -6.033  -0.001 0.094  -0.444 C1  A1JNK 1  
A1JNK C2  C2  C 0 1 Y N N N N N -18.587 -35.315 -6.173  -0.794 -0.931 0.084  C2  A1JNK 2  
A1JNK C11 C3  C 0 1 Y N N N N N -20.319 -31.998 -5.806  -4.416 -1.866 0.069  C11 A1JNK 3  
A1JNK C12 C4  C 0 1 Y N N N N N -20.226 -31.881 -4.423  -4.981 -0.587 0.033  C12 A1JNK 4  
A1JNK C13 C5  C 0 1 Y N N N N N -19.621 -32.858 -3.638  -4.141 0.545  0.009  C13 A1JNK 5  
A1JNK C15 C6  C 0 1 N N N N N N -15.504 -39.632 -9.930  5.496  -1.075 -0.701 C15 A1JNK 6  
A1JNK C16 C7  C 0 1 N N N N N N -14.268 -39.460 -10.842 6.465  0.002  -1.194 C16 A1JNK 7  
A1JNK C17 C8  C 0 1 N N N N N N -13.072 -38.841 -10.071 6.659  1.050  -0.096 C17 A1JNK 8  
A1JNK C19 C9  C 0 1 N N N N N N -14.545 -37.838 -8.445  4.430  0.642  0.765  C19 A1JNK 9  
A1JNK C20 C10 C 0 1 N N N N N N -12.293 -36.912 -8.766  5.528  2.757  1.196  C20 A1JNK 10 
A1JNK C21 C11 C 0 1 N N N N N N -20.394 -36.784 -5.124  -0.625 1.334  -1.032 C21 A1JNK 11 
A1JNK C22 C12 C 0 1 Y N N N N N -20.665 -30.832 -3.428  -6.352 -0.078 0.012  C22 A1JNK 12 
A1JNK C23 C13 C 0 1 Y N N N N N -20.278 -31.294 -2.225  -6.270 1.262  -0.023 C23 A1JNK 13 
A1JNK C25 C14 C 0 1 N N N N N N -20.482 -30.619 -0.896  -7.449 2.201  -0.054 C25 A1JNK 14 
A1JNK C10 C15 C 0 1 Y N N N N N -19.762 -33.153 -6.355  -3.051 -1.972 0.085  C10 A1JNK 15 
A1JNK C5  C16 C 0 1 Y N N N N N -17.521 -37.469 -7.570  1.884  -1.233 0.159  C5  A1JNK 16 
A1JNK C6  C17 C 0 1 Y N N N N N -18.636 -37.663 -6.740  1.373  -0.062 -0.405 C6  A1JNK 17 
A1JNK C8  C18 C 0 1 Y N N N N N -19.146 -34.109 -5.532  -2.271 -0.812 0.066  C8  A1JNK 18 
A1JNK C9  C19 C 0 1 N N R N N N -15.810 -38.291 -9.214  4.170  -0.417 -0.308 C9  A1JNK 19 
A1JNK N14 N1  N 0 1 Y N N N N N -19.089 -33.968 -4.190  -2.825 0.390  0.021  N14 A1JNK 20 
A1JNK N18 N2  N 0 1 N N N N N N -13.452 -37.580 -9.400  5.362  1.650  0.244  N18 A1JNK 21 
A1JNK N24 N3  N 0 1 Y N N N N N -19.691 -32.462 -2.350  -4.957 1.650  -0.024 N24 A1JNK 22 
A1JNK N3  N4  N 0 1 Y N N N N N -17.540 -35.158 -7.012  -0.219 -2.009 0.601  N3  A1JNK 23 
A1JNK N4  N5  N 0 1 Y N N N N N -17.026 -36.211 -7.682  1.056  -2.152 0.636  N4  A1JNK 24 
A1JNK N7  N6  N 0 1 N N N N N N -16.923 -38.465 -8.279  3.257  -1.434 0.220  N7  A1JNK 25 
A1JNK H5  H1  H 0 1 N N N N N N -20.792 -31.243 -6.416  -5.041 -2.747 0.088  H5  A1JNK 26 
A1JNK H6  H2  H 0 1 N N N N N N -15.300 -40.410 -9.180  5.321  -1.800 -1.496 H6  A1JNK 27 
A1JNK H7  H3  H 0 1 N N N N N N -16.371 -39.928 -10.539 5.923  -1.580 0.166  H7  A1JNK 28 
A1JNK H8  H4  H 0 1 N N N N N N -13.971 -40.445 -11.231 7.425  -0.454 -1.435 H8  A1JNK 29 
A1JNK H9  H5  H 0 1 N N N N N N -14.532 -38.800 -11.681 6.055  0.480  -2.084 H9  A1JNK 30 
A1JNK H10 H6  H 0 1 N N N N N N -12.726 -39.559 -9.313  7.081  0.574  0.789  H10 A1JNK 31 
A1JNK H11 H7  H 0 1 N N N N N N -12.257 -38.636 -10.781 7.337  1.826  -0.449 H11 A1JNK 32 
A1JNK H13 H8  H 0 1 N N N N N N -14.767 -36.918 -7.885  3.490  1.123  1.037  H13 A1JNK 33 
A1JNK H14 H9  H 0 1 N N N N N N -14.240 -38.629 -7.744  4.864  0.168  1.646  H14 A1JNK 34 
A1JNK H15 H10 H 0 1 N N N N N N -12.625 -35.982 -8.282  6.220  3.491  0.783  H15 A1JNK 35 
A1JNK H16 H11 H 0 1 N N N N N N -11.852 -37.581 -8.012  4.562  3.228  1.377  H16 A1JNK 36 
A1JNK H17 H12 H 0 1 N N N N N N -11.540 -36.677 -9.533  5.925  2.371  2.135  H17 A1JNK 37 
A1JNK H18 H13 H 0 1 N N N N N N -21.315 -36.628 -5.704  -0.746 2.085  -0.251 H18 A1JNK 38 
A1JNK H19 H14 H 0 1 N N N N N N -20.383 -37.808 -4.723  0.020  1.727  -1.818 H19 A1JNK 39 
A1JNK H20 H15 H 0 1 N N N N N N -20.357 -36.064 -4.293  -1.599 1.086  -1.452 H20 A1JNK 40 
A1JNK H21 H16 H 0 1 N N N N N N -21.181 -29.907 -3.638  -7.257 -0.667 0.021  H21 A1JNK 41 
A1JNK H23 H17 H 0 1 N N N N N N -21.446 -30.932 -0.469  -7.740 2.453  0.966  H23 A1JNK 42 
A1JNK H24 H18 H 0 1 N N N N N N -19.669 -30.903 -0.212  -7.176 3.109  -0.590 H24 A1JNK 43 
A1JNK H25 H19 H 0 1 N N N N N N -20.480 -29.528 -1.035  -8.285 1.717  -0.560 H25 A1JNK 44 
A1JNK H4  H20 H 0 1 N N N N N N -19.805 -33.313 -7.422  -2.581 -2.944 0.113  H4  A1JNK 45 
A1JNK H1  H21 H 0 1 N N N N N N -19.077 -38.644 -6.646  2.031  0.698  -0.799 H1  A1JNK 46 
A1JNK H3  H22 H 0 1 N N N N N N -16.063 -37.531 -9.968  3.724  0.054  -1.184 H3  A1JNK 47 
A1JNK H22 H24 H 0 1 N N N N N N -19.338 -32.995 -1.581  -4.649 2.569  -0.045 H22 A1JNK 48 
A1JNK H2  H25 H 0 1 N N N N N N -16.595 -39.116 -7.595  3.611  -2.247 0.612  H2  A1JNK 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 
A1JNK C1  C2  DOUB Y N 1  
A1JNK C1  C6  SING Y N 2  
A1JNK C1  C21 SING N N 3  
A1JNK C2  N3  SING Y N 4  
A1JNK C2  C8  SING N N 5  
A1JNK N3  N4  DOUB Y N 6  
A1JNK N4  C5  SING Y N 7  
A1JNK C5  C6  DOUB Y N 8  
A1JNK C5  N7  SING N N 9  
A1JNK N7  C9  SING N N 10 
A1JNK C8  C10 DOUB Y N 11 
A1JNK C8  N14 SING Y N 12 
A1JNK C9  C15 SING N N 13 
A1JNK C9  C19 SING N N 14 
A1JNK C10 C11 SING Y N 15 
A1JNK C11 C12 DOUB Y N 16 
A1JNK C12 C13 SING Y N 17 
A1JNK C12 C22 SING Y N 18 
A1JNK C13 N14 DOUB Y N 19 
A1JNK C13 N24 SING Y N 20 
A1JNK C15 C16 SING N N 21 
A1JNK C16 C17 SING N N 22 
A1JNK C17 N18 SING N N 23 
A1JNK N18 C19 SING N N 24 
A1JNK N18 C20 SING N N 25 
A1JNK C22 C23 DOUB Y N 26 
A1JNK C23 N24 SING Y N 27 
A1JNK C23 C25 SING N N 28 
A1JNK C11 H5  SING N N 29 
A1JNK C15 H6  SING N N 30 
A1JNK C15 H7  SING N N 31 
A1JNK C16 H8  SING N N 32 
A1JNK C16 H9  SING N N 33 
A1JNK C17 H10 SING N N 34 
A1JNK C17 H11 SING N N 35 
A1JNK C19 H13 SING N N 36 
A1JNK C19 H14 SING N N 37 
A1JNK C20 H15 SING N N 38 
A1JNK C20 H16 SING N N 39 
A1JNK C20 H17 SING N N 40 
A1JNK C21 H18 SING N N 41 
A1JNK C21 H19 SING N N 42 
A1JNK C21 H20 SING N N 43 
A1JNK C22 H21 SING N N 44 
A1JNK C25 H23 SING N N 45 
A1JNK C25 H24 SING N N 46 
A1JNK C25 H25 SING N N 47 
A1JNK C10 H4  SING N N 48 
A1JNK C6  H1  SING N N 49 
A1JNK C9  H3  SING N N 50 
A1JNK N24 H22 SING N N 51 
A1JNK N7  H2  SING N N 52 
# 
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 
A1JNK InChI            InChI                1.06  "InChI=1S/C19H24N6/c1-12-9-17(21-15-5-4-8-25(3)11-15)23-24-18(12)16-7-6-14-10-13(2)20-19(14)22-16/h6-7,9-10,15H,4-5,8,11H2,1-3H3,(H,20,22)(H,21,23)/t15-/m1/s1" 
A1JNK InChIKey         InChI                1.06  HNZKLSSKFNXSQZ-OAHLLOKOSA-N                                                                                                                                     
A1JNK SMILES_CANONICAL CACTVS               3.385 "CN1CCC[C@H](C1)Nc2cc(C)c(nn2)c3ccc4cc(C)[nH]c4n3"                                                                                                              
A1JNK SMILES           CACTVS               3.385 "CN1CCC[CH](C1)Nc2cc(C)c(nn2)c3ccc4cc(C)[nH]c4n3"                                                                                                               
A1JNK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nnc1c2ccc3cc([nH]c3n2)C)N[C@@H]4CCCN(C4)C"                                                                                                               
A1JNK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nnc1c2ccc3cc([nH]c3n2)C)NC4CCCN(C4)C"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JNK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-methyl-~{N}-[(3~{R})-1-methylpiperidin-3-yl]-6-(2-methyl-1~{H}-pyrrolo[2,3-b]pyridin-6-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 
A1JNK "Create component" 2025-08-19 PDBE 
A1JNK "Initial release"  2025-10-22 RCSB 
# 
