data_A1JAF
# 
_chem_comp.id                                    A1JAF 
_chem_comp.name                                  "3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-08 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        392.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JAF 
_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        9QT6 
_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 
A1JAF C1  C1  C 0 1 Y N N N N N 17.473 7.845  17.220 0.010  -1.044 0.100  C1  A1JAF 1  
A1JAF C2  C2  C 0 1 Y N N N N N 19.210 7.833  18.695 -1.526 0.666  0.115  C2  A1JAF 2  
A1JAF C3  C3  C 0 1 Y N N N N N 21.157 9.323  18.476 -3.874 0.169  -0.152 C3  A1JAF 3  
A1JAF N6  N1  N 0 1 Y N N N N N 13.684 4.782  17.964 4.002  -2.076 1.454  N6  A1JAF 4  
A1JAF C7  C4  C 0 1 N N N N N N 23.185 9.464  20.164 -5.840 1.849  -0.305 C7  A1JAF 5  
A1JAF C8  C5  C 0 1 Y N N N N N 18.729 6.644  19.317 -0.499 1.588  0.380  C8  A1JAF 6  
A1JAF C9  C6  C 0 1 Y N N N N N 16.967 6.671  17.810 1.042  -0.119 0.367  C9  A1JAF 7  
A1JAF C10 C7  C 0 1 Y N N N N N 15.734 5.939  17.393 2.440  -0.587 0.499  C10 A1JAF 8  
A1JAF C11 C8  C 0 1 Y N N N N N 14.796 5.448  18.301 2.757  -1.653 1.332  C11 A1JAF 9  
A1JAF C12 C9  C 0 1 Y N N N N N 13.448 4.564  16.664 5.005  -1.522 0.803  C12 A1JAF 10 
A1JAF C13 C10 C 0 1 Y N N N N N 14.303 4.997  15.668 4.789  -0.452 -0.051 C13 A1JAF 11 
A1JAF C14 C11 C 0 1 Y N N N N N 15.464 5.692  16.025 3.481  0.039  -0.218 C14 A1JAF 12 
A1JAF C15 C12 C 0 1 Y N N N N N 15.470 5.562  13.905 4.784  1.240  -1.464 C15 A1JAF 13 
A1JAF C16 C13 C 0 1 N N N N N N 13.332 4.294  13.441 7.041  0.207  -1.021 C16 A1JAF 14 
A1JAF O   O1  O 0 1 N N N N N N 20.438 6.339  20.997 -1.972 3.391  0.523  O   A1JAF 15 
A1JAF C17 C14 C 0 1 N N N N N N 19.372 5.927  20.484 -0.814 3.020  0.528  C17 A1JAF 16 
A1JAF N9  N2  N 0 1 N N N N N N 18.731 4.841  20.923 0.181  3.918  0.668  N9  A1JAF 17 
A1JAF N2  N3  N 0 1 N N N N N N 20.384 8.407  19.186 -2.831 1.102  -0.009 N2  A1JAF 18 
A1JAF C6  C15 C 0 1 Y N N N N N 22.430 9.804  18.921 -5.238 0.468  -0.287 C6  A1JAF 19 
A1JAF N4  N4  N 0 1 Y N N N N N 22.944 10.662 18.059 -5.898 -0.656 -0.396 N4  A1JAF 20 
A1JAF N3  N5  N 0 1 Y N N N N N 22.028 10.746 17.065 -4.981 -1.714 -0.334 N3  A1JAF 21 
A1JAF C5  C16 C 0 1 N N N N N N 22.280 11.623 15.930 -5.303 -3.140 -0.421 C5  A1JAF 22 
A1JAF C4  C17 C 0 1 Y N N N N N 20.959 9.968  17.280 -3.739 -1.182 -0.190 C4  A1JAF 23 
A1JAF N1  N6  N 0 1 Y N N N N N 18.595 8.432  17.660 -1.241 -0.625 -0.018 N1  A1JAF 24 
A1JAF N5  N7  N 0 1 Y N N N N N 17.599 6.085  18.848 0.759  1.167  0.500  N5  A1JAF 25 
A1JAF N   N8  N 0 1 N N N N N N 16.866 8.444  16.193 0.306  -2.386 -0.043 N   A1JAF 26 
A1JAF C   C18 C 0 1 N N N N N N 17.014 9.857  15.914 -0.774 -3.360 -0.213 C   A1JAF 27 
A1JAF N7  N9  N 0 1 Y N N N N N 16.188 6.040  14.893 3.549  1.063  -1.087 N7  A1JAF 28 
A1JAF N8  N10 N 0 1 Y N N N N N 14.334 4.928  14.291 5.591  0.331  -0.855 N8  A1JAF 29 
A1JAF H1  H1  H 0 1 N N N N N N 24.133 10.021 20.182 -5.877 2.217  -1.331 H1  A1JAF 30 
A1JAF H2  H2  H 0 1 N N N N N N 22.584 9.736  21.044 -6.850 1.811  0.103  H2  A1JAF 31 
A1JAF H3  H3  H 0 1 N N N N N N 23.394 8.384  20.182 -5.229 2.520  0.299  H3  A1JAF 32 
A1JAF H4  H4  H 0 1 N N N N N N 14.980 5.617  19.352 1.972  -2.144 1.888  H4  A1JAF 33 
A1JAF H5  H5  H 0 1 N N N N N N 12.554 4.028  16.382 6.006  -1.905 0.938  H5  A1JAF 34 
A1JAF H6  H6  H 0 1 N N N N N N 15.759 5.665  12.869 5.117  1.997  -2.159 H6  A1JAF 35 
A1JAF H7  H7  H 0 1 N N N N N N 12.533 3.871  14.068 7.547  0.829  -0.283 H7  A1JAF 36 
A1JAF H8  H8  H 0 1 N N N N N N 12.904 5.043  12.758 7.335  -0.834 -0.882 H8  A1JAF 37 
A1JAF H9  H9  H 0 1 N N N N N N 13.803 3.491  12.856 7.322  0.533  -2.023 H9  A1JAF 38 
A1JAF H10 H10 H 0 1 N N N N N N 19.100 4.320  21.693 1.105  3.622  0.672  H10 A1JAF 39 
A1JAF H11 H11 H 0 1 N N N N N N 17.882 4.549  20.482 -0.027 4.861  0.765  H11 A1JAF 40 
A1JAF H12 H12 H 0 1 N N N N N N 20.688 8.145  20.102 -3.028 2.052  0.002  H12 A1JAF 41 
A1JAF H13 H13 H 0 1 N N N N N N 23.251 12.123 16.061 -5.485 -3.533 0.580  H13 A1JAF 42 
A1JAF H14 H14 H 0 1 N N N N N N 22.296 11.029 15.004 -6.196 -3.275 -1.032 H14 A1JAF 43 
A1JAF H15 H15 H 0 1 N N N N N N 21.483 12.379 15.867 -4.468 -3.675 -0.874 H15 A1JAF 44 
A1JAF H16 H16 H 0 1 N N N N N N 20.100 9.867  16.633 -2.814 -1.733 -0.112 H16 A1JAF 45 
A1JAF H17 H17 H 0 1 N N N N N N 15.887 8.288  16.321 1.230  -2.683 -0.032 H17 A1JAF 46 
A1JAF H18 H18 H 0 1 N N N N N N 16.424 10.119 15.024 -0.350 -4.360 -0.310 H18 A1JAF 47 
A1JAF H19 H19 H 0 1 N N N N N N 16.657 10.440 16.776 -1.433 -3.327 0.655  H19 A1JAF 48 
A1JAF H20 H20 H 0 1 N N N N N N 18.074 10.085 15.731 -1.344 -3.118 -1.111 H20 A1JAF 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 
A1JAF C16 N8  SING N N 1  
A1JAF C15 N8  SING Y N 2  
A1JAF C15 N7  DOUB Y N 3  
A1JAF N8  C13 SING Y N 4  
A1JAF N7  C14 SING Y N 5  
A1JAF C13 C14 DOUB Y N 6  
A1JAF C13 C12 SING Y N 7  
A1JAF C   N   SING N N 8  
A1JAF C5  N3  SING N N 9  
A1JAF C14 C10 SING Y N 10 
A1JAF N   C1  SING N N 11 
A1JAF C12 N6  DOUB Y N 12 
A1JAF N3  C4  SING Y N 13 
A1JAF N3  N4  SING Y N 14 
A1JAF C1  N1  DOUB Y N 15 
A1JAF C1  C9  SING Y N 16 
A1JAF C4  C3  DOUB Y N 17 
A1JAF C10 C9  SING N N 18 
A1JAF C10 C11 DOUB Y N 19 
A1JAF N1  C2  SING Y N 20 
A1JAF C9  N5  DOUB Y N 21 
A1JAF N6  C11 SING Y N 22 
A1JAF N4  C6  DOUB Y N 23 
A1JAF C3  C6  SING Y N 24 
A1JAF C3  N2  SING N N 25 
A1JAF C2  N2  SING N N 26 
A1JAF C2  C8  DOUB Y N 27 
A1JAF N5  C8  SING Y N 28 
A1JAF C6  C7  SING N N 29 
A1JAF C8  C17 SING N N 30 
A1JAF C17 N9  SING N N 31 
A1JAF C17 O   DOUB N N 32 
A1JAF C7  H1  SING N N 33 
A1JAF C7  H2  SING N N 34 
A1JAF C7  H3  SING N N 35 
A1JAF C11 H4  SING N N 36 
A1JAF C12 H5  SING N N 37 
A1JAF C15 H6  SING N N 38 
A1JAF C16 H7  SING N N 39 
A1JAF C16 H8  SING N N 40 
A1JAF C16 H9  SING N N 41 
A1JAF N9  H10 SING N N 42 
A1JAF N9  H11 SING N N 43 
A1JAF N2  H12 SING N N 44 
A1JAF C5  H13 SING N N 45 
A1JAF C5  H14 SING N N 46 
A1JAF C5  H15 SING N N 47 
A1JAF C4  H16 SING N N 48 
A1JAF N   H17 SING N N 49 
A1JAF C   H18 SING N N 50 
A1JAF C   H19 SING N N 51 
A1JAF C   H20 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 
A1JAF InChI            InChI                1.06  "InChI=1S/C18H20N10O/c1-9-11(7-28(4)26-9)23-18-15(16(19)29)24-14(17(20-2)25-18)10-5-21-6-12-13(10)22-8-27(12)3/h5-8H,1-4H3,(H2,19,29)(H2,20,23,25)" 
A1JAF InChIKey         InChI                1.06  BUGHKAJGIGJJGX-UHFFFAOYSA-N                                                                                                                         
A1JAF SMILES_CANONICAL CACTVS               3.385 "CNc1nc(Nc2cn(C)nc2C)c(nc1c3cncc4n(C)cnc34)C(N)=O"                                                                                                  
A1JAF SMILES           CACTVS               3.385 "CNc1nc(Nc2cn(C)nc2C)c(nc1c3cncc4n(C)cnc34)C(N)=O"                                                                                                  
A1JAF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)C)Nc2c(nc(c(n2)NC)c3cncc4c3ncn4C)C(=O)N"                                                                                                
A1JAF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)C)Nc2c(nc(c(n2)NC)c3cncc4c3ncn4C)C(=O)N"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JAF 
_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        "3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JAF "Create component" 2025-04-08 PDBE 
A1JAF "Initial release"  2025-05-28 RCSB 
# 
