data_A1J3F
# 
_chem_comp.id                                    A1J3F 
_chem_comp.name                                  "N-[(3-fluoranyl-4-methoxy-pyridin-2-yl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxidanylidenepyridin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 F N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2026-03-27 
_chem_comp.pdbx_modified_date                    2026-04-03 
_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                        491.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1J3F 
_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        8A3Q 
_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 
A1J3F C24 C1  C 0 1 Y N N N N N 23.335 182.006 113.441 -2.579 2.099  1.286  C24 A1J3F 1  
A1J3F C28 C2  C 0 1 Y N N N N N 25.503 182.645 112.687 -3.537 0.241  2.454  C28 A1J3F 2  
A1J3F C25 C3  C 0 1 Y N N N N N 23.453 182.843 114.527 -3.830 2.449  0.816  C25 A1J3F 3  
A1J3F C27 C4  C 0 1 Y N N N N N 25.610 183.497 113.761 -4.791 0.598  1.993  C27 A1J3F 4  
A1J3F C16 C5  C 0 1 Y N N N N N 23.335 174.528 118.093 7.076  2.427  -0.941 C16 A1J3F 5  
A1J3F C15 C6  C 0 1 Y N N N N N 24.668 174.783 117.878 6.094  2.408  -1.911 C15 A1J3F 6  
A1J3F C7  C7  C 0 1 Y N N N N N 24.872 178.805 112.508 0.767  -0.136 1.093  C7  A1J3F 7  
A1J3F C8  C8  C 0 1 Y N N N N N 25.995 178.010 112.448 0.993  -1.225 0.276  C8  A1J3F 8  
A1J3F C23 C9  C 0 1 Y N N N N N 24.354 181.901 112.531 -2.432 0.995  2.105  C23 A1J3F 9  
A1J3F C26 C10 C 0 1 Y N N N N N 24.593 183.593 114.686 -4.936 1.699  1.170  C26 A1J3F 10 
A1J3F C17 C11 C 0 1 Y N N N N N 22.515 174.473 116.985 7.195  1.343  -0.076 C17 A1J3F 11 
A1J3F C18 C12 C 0 1 Y N N N N N 23.054 174.629 115.732 6.306  0.279  -0.224 C18 A1J3F 12 
A1J3F C4  C13 C 0 1 Y N N N N N 26.854 178.676 111.534 -0.135 -2.070 0.386  C4  A1J3F 13 
A1J3F C13 C14 C 0 1 Y N N N N N 24.404 174.878 115.621 5.347  0.339  -1.217 C13 A1J3F 14 
A1J3F C33 C15 C 0 1 N N N N N N 21.222 186.079 117.480 -7.014 0.128  -3.005 C33 A1J3F 15 
A1J3F C34 C16 C 0 1 N N N N N N 21.768 186.692 116.428 -7.382 -0.470 -1.836 C34 A1J3F 16 
A1J3F C32 C17 C 0 1 N N N N N N 21.838 184.909 118.025 -6.398 1.387  -2.967 C32 A1J3F 17 
A1J3F C31 C18 C 0 1 N N N N N N 22.959 184.442 117.477 -6.181 1.997  -1.778 C31 A1J3F 18 
A1J3F C35 C19 C 0 1 N N N N N N 23.000 186.167 115.810 -7.137 0.189  -0.619 C35 A1J3F 19 
A1J3F C9  C20 C 0 1 N N N N N N 26.198 176.774 113.147 2.187  -1.464 -0.555 C9  A1J3F 20 
A1J3F C21 C21 C 0 1 N N N N N N 20.527 175.124 117.935 9.019  2.456  0.964  C21 A1J3F 21 
A1J3F C1  C22 C 0 1 N N N N N N 29.451 179.453 112.635 0.053  -5.738 -0.119 C1  A1J3F 22 
A1J3F C22 C23 C 0 1 N N N N N N 24.218 180.957 111.398 -1.067 0.612  2.617  C22 A1J3F 23 
A1J3F C29 C24 C 0 1 N N N N N N 24.751 184.510 115.849 -6.301 2.082  0.658  C29 A1J3F 24 
A1J3F C12 C25 C 0 1 N N N N N N 24.989 175.033 114.269 4.380  -0.804 -1.387 C12 A1J3F 25 
A1J3F C3  C26 C 0 1 N N N N N N 28.209 178.278 111.099 -0.332 -3.382 -0.329 C3  A1J3F 26 
A1J3F N14 N1  N 0 1 Y N N N N N 25.220 174.976 116.676 5.271  1.383  -2.020 N14 A1J3F 27 
A1J3F N5  N2  N 0 1 Y N N N N N 26.308 179.799 111.056 -0.975 -1.515 1.215  N5  A1J3F 28 
A1J3F N6  N3  N 0 1 Y N N N N N 25.116 179.848 111.664 -0.432 -0.309 1.673  N6  A1J3F 29 
A1J3F N30 N4  N 0 1 N N N N N N 23.525 185.041 116.384 -6.553 1.403  -0.616 N30 A1J3F 30 
A1J3F N11 N5  N 0 1 N N N N N N 25.114 176.412 113.898 3.193  -0.567 -0.562 N11 A1J3F 31 
A1J3F O36 O1  O 0 1 N N N N N N 23.501 186.728 114.845 -7.466 -0.332 0.434  O36 A1J3F 32 
A1J3F O10 O2  O 0 1 N N N N N N 27.220 176.101 113.042 2.264  -2.470 -1.234 O10 A1J3F 33 
A1J3F O20 O3  O 0 1 N N N N N N 21.156 174.190 117.063 8.152  1.322  0.887  O20 A1J3F 34 
A1J3F O2  O4  O 0 1 N N N N N N 29.093 178.144 112.208 0.191  -4.444 0.471  O2  A1J3F 35 
A1J3F F19 F1  F 0 1 N N N N N N 22.274 174.533 114.633 6.382  -0.796 0.591  F19 A1J3F 36 
A1J3F H1  H1  H 0 1 N N N N N N 22.433 181.428 113.305 -1.714 2.685  1.010  H1  A1J3F 37 
A1J3F H2  H2  H 0 1 N N N N N N 26.310 182.560 111.974 -3.423 -0.619 3.097  H2  A1J3F 38 
A1J3F H3  H3  H 0 1 N N N N N N 22.654 182.910 115.250 -3.944 3.309  0.173  H3  A1J3F 39 
A1J3F H4  H4  H 0 1 N N N N N N 26.500 184.097 113.881 -5.656 0.017  2.276  H4  A1J3F 40 
A1J3F H5  H5  H 0 1 N N N N N N 22.945 174.377 119.089 7.746  3.270  -0.857 H5  A1J3F 41 
A1J3F H6  H6  H 0 1 N N N N N N 25.315 174.831 118.741 5.997  3.244  -2.588 H6  A1J3F 42 
A1J3F H7  H7  H 0 1 N N N N N N 23.984 178.637 113.100 1.433  0.701  1.241  H7  A1J3F 43 
A1J3F H8  H8  H 0 1 N N N N N N 20.315 186.466 117.920 -7.190 -0.364 -3.950 H8  A1J3F 44 
A1J3F H9  H9  H 0 1 N N N N N N 21.304 187.580 116.026 -7.858 -1.439 -1.845 H9  A1J3F 45 
A1J3F H10 H10 H 0 1 N N N N N N 21.398 184.408 118.874 -6.097 1.870  -3.885 H10 A1J3F 46 
A1J3F H11 H11 H 0 1 N N N N N N 23.432 183.571 117.905 -5.706 2.967  -1.754 H11 A1J3F 47 
A1J3F H12 H12 H 0 1 N N N N N N 19.452 174.901 117.998 9.554  2.569  0.022  H12 A1J3F 48 
A1J3F H13 H13 H 0 1 N N N N N N 20.976 175.050 118.937 8.429  3.352  1.158  H13 A1J3F 49 
A1J3F H14 H14 H 0 1 N N N N N N 20.668 176.143 117.544 9.735  2.311  1.773  H14 A1J3F 50 
A1J3F H15 H15 H 0 1 N N N N N N 30.136 179.385 113.493 -1.002 -5.951 -0.286 H15 A1J3F 51 
A1J3F H16 H16 H 0 1 N N N N N N 29.949 179.984 111.810 0.584  -5.761 -1.071 H16 A1J3F 52 
A1J3F H17 H17 H 0 1 N N N N N N 28.545 180.002 112.931 0.474  -6.489 0.550  H17 A1J3F 53 
A1J3F H18 H18 H 0 1 N N N N N N 24.497 181.453 110.457 -0.454 1.508  2.720  H18 A1J3F 54 
A1J3F H19 H19 H 0 1 N N N N N N 23.181 180.596 111.329 -1.166 0.126  3.588  H19 A1J3F 55 
A1J3F H20 H20 H 0 1 N N N N N N 25.260 183.956 116.652 -7.058 1.784  1.384  H20 A1J3F 56 
A1J3F H21 H21 H 0 1 N N N N N N 25.378 185.356 115.532 -6.344 3.161  0.509  H21 A1J3F 57 
A1J3F H22 H22 H 0 1 N N N N N N 24.340 174.526 113.540 4.085  -0.877 -2.434 H22 A1J3F 58 
A1J3F H23 H23 H 0 1 N N N N N N 25.986 174.569 114.257 4.858  -1.734 -1.078 H23 A1J3F 59 
A1J3F H24 H24 H 0 1 N N N N N N 28.147 177.314 110.572 -1.396 -3.546 -0.501 H24 A1J3F 60 
A1J3F H25 H25 H 0 1 N N N N N N 28.605 179.044 110.416 0.191  -3.356 -1.285 H25 A1J3F 61 
A1J3F H26 H26 H 0 1 N N N N N N 24.431 177.087 114.179 3.131  0.235  -0.020 H26 A1J3F 62 
# 
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 
A1J3F N5  C4  DOUB Y N 1  
A1J3F N5  N6  SING Y N 2  
A1J3F C3  C4  SING N N 3  
A1J3F C3  O2  SING N N 4  
A1J3F C22 N6  SING N N 5  
A1J3F C22 C23 SING N N 6  
A1J3F C4  C8  SING Y N 7  
A1J3F N6  C7  SING Y N 8  
A1J3F O2  C1  SING N N 9  
A1J3F C8  C7  DOUB Y N 10 
A1J3F C8  C9  SING N N 11 
A1J3F C23 C28 DOUB Y N 12 
A1J3F C23 C24 SING Y N 13 
A1J3F C28 C27 SING Y N 14 
A1J3F O10 C9  DOUB N N 15 
A1J3F C9  N11 SING N N 16 
A1J3F C24 C25 DOUB Y N 17 
A1J3F C27 C26 DOUB Y N 18 
A1J3F N11 C12 SING N N 19 
A1J3F C12 C13 SING N N 20 
A1J3F C25 C26 SING Y N 21 
A1J3F F19 C18 SING N N 22 
A1J3F C26 C29 SING N N 23 
A1J3F O36 C35 DOUB N N 24 
A1J3F C13 C18 DOUB Y N 25 
A1J3F C13 N14 SING Y N 26 
A1J3F C18 C17 SING Y N 27 
A1J3F C35 N30 SING N N 28 
A1J3F C35 C34 SING N N 29 
A1J3F C29 N30 SING N N 30 
A1J3F N30 C31 SING N N 31 
A1J3F C34 C33 DOUB N N 32 
A1J3F N14 C15 DOUB Y N 33 
A1J3F C17 O20 SING N N 34 
A1J3F C17 C16 DOUB Y N 35 
A1J3F O20 C21 SING N N 36 
A1J3F C31 C32 DOUB N N 37 
A1J3F C33 C32 SING N N 38 
A1J3F C15 C16 SING Y N 39 
A1J3F C24 H1  SING N N 40 
A1J3F C28 H2  SING N N 41 
A1J3F C25 H3  SING N N 42 
A1J3F C27 H4  SING N N 43 
A1J3F C16 H5  SING N N 44 
A1J3F C15 H6  SING N N 45 
A1J3F C7  H7  SING N N 46 
A1J3F C33 H8  SING N N 47 
A1J3F C34 H9  SING N N 48 
A1J3F C32 H10 SING N N 49 
A1J3F C31 H11 SING N N 50 
A1J3F C21 H12 SING N N 51 
A1J3F C21 H13 SING N N 52 
A1J3F C21 H14 SING N N 53 
A1J3F C1  H15 SING N N 54 
A1J3F C1  H16 SING N N 55 
A1J3F C1  H17 SING N N 56 
A1J3F C22 H18 SING N N 57 
A1J3F C22 H19 SING N N 58 
A1J3F C29 H20 SING N N 59 
A1J3F C29 H21 SING N N 60 
A1J3F C12 H22 SING N N 61 
A1J3F C12 H23 SING N N 62 
A1J3F C3  H24 SING N N 63 
A1J3F C3  H25 SING N N 64 
A1J3F N11 H26 SING N N 65 
# 
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 
A1J3F InChI            InChI                1.06  "InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)" 
A1J3F InChIKey         InChI                1.06  KGMPDQIYDKKXRD-UHFFFAOYSA-N                                                                                                                                                 
A1J3F SMILES_CANONICAL CACTVS               3.385 "COCc1nn(Cc2ccc(CN3C=CC=CC3=O)cc2)cc1C(=O)NCc4nccc(OC)c4F"                                                                                                                  
A1J3F SMILES           CACTVS               3.385 "COCc1nn(Cc2ccc(CN3C=CC=CC3=O)cc2)cc1C(=O)NCc4nccc(OC)c4F"                                                                                                                  
A1J3F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCc1c(cn(n1)Cc2ccc(cc2)CN3C=CC=CC3=O)C(=O)NCc4c(c(ccn4)OC)F"                                                                                                              
A1J3F SMILES           "OpenEye OEToolkits" 2.0.7 "COCc1c(cn(n1)Cc2ccc(cc2)CN3C=CC=CC3=O)C(=O)NCc4c(c(ccn4)OC)F"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1J3F 
_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        "~{N}-[(3-fluoranyl-4-methoxy-pyridin-2-yl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxidanylidenepyridin-1-yl)methyl]phenyl]methyl]pyrazole-4-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 
A1J3F "Create component" 2026-03-27 PDBE 
A1J3F "Initial release"  2026-04-08 RCSB 
# 
