data_A1JDF
# 
_chem_comp.id                                    A1JDF 
_chem_comp.name                                  "~{N}-[(1-cyclopropyl-6-fluoranyl-indazol-7-yl)methyl]-1,5-dimethyl-4-[(7-methyl-2~{H}-indazol-5-yl)sulfonyl]pyrrole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 F N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-15 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        520.579 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDF 
_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        9R5T 
_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 
A1JDF C2  C1  C 0 1 Y N N N N N 14.318 -1.616 3.417  5.616  0.874  -1.043 C2  A1JDF 1  
A1JDF C3  C2  C 0 1 Y N N N N N 14.204 -1.292 2.057  6.355  0.116  -1.947 C3  A1JDF 2  
A1JDF C4  C3  C 0 1 Y N N N N N 13.003 -0.882 1.545  6.317  -1.246 -1.905 C4  A1JDF 3  
A1JDF C5  C4  C 0 1 Y N N N N N 11.882 -0.805 2.384  5.529  -1.891 -0.945 C5  A1JDF 4  
A1JDF C6  C5  C 0 1 Y N N N N N 10.500 -0.423 2.147  5.264  -3.291 -0.627 C6  A1JDF 5  
A1JDF C11 C6  C 0 1 N N N N N N 9.963  -2.623 5.979  2.446  -2.797 2.553  C11 A1JDF 6  
A1JDF C12 C7  C 0 1 Y N N N N N 11.978 -1.128 3.765  4.780  -1.129 -0.028 C12 A1JDF 7  
A1JDF C16 C8  C 0 1 N N N N N N 13.270 -0.343 7.703  1.750  1.924  1.103  C16 A1JDF 8  
A1JDF C18 C9  C 0 1 Y N N N N N 13.442 0.965  8.327  0.347  1.959  0.676  C18 A1JDF 9  
A1JDF C19 C10 C 0 1 Y N N N N N 14.120 2.012  7.777  -0.169 1.402  -0.475 C19 A1JDF 10 
A1JDF C21 C11 C 0 1 Y N N N N N 13.336 2.703  9.729  -1.834 2.371  0.641  C21 A1JDF 11 
A1JDF C24 C12 C 0 1 N N N N N N 12.132 0.582  10.477 -0.591 3.252  2.636  C24 A1JDF 12 
A1JDF O26 O1  O 0 1 N N N N N N 15.009 4.537  6.803  -1.946 0.447  -2.689 O26 A1JDF 13 
A1JDF C30 C13 C 0 1 Y N N N N N 18.788 4.299  9.015  -4.419 -2.195 -0.422 C30 A1JDF 14 
A1JDF C31 C14 C 0 1 Y N N N N N 20.129 3.768  8.835  -4.445 -3.569 -0.267 C31 A1JDF 15 
A1JDF C35 C15 C 0 1 Y N N N N N 18.945 5.322  9.980  -5.647 -1.683 0.206  C35 A1JDF 16 
A1JDF C36 C16 C 0 1 Y N N N N N 17.861 6.050  10.385 -5.881 -0.291 0.194  C36 A1JDF 17 
A1JDF C37 C17 C 0 1 N N N N N N 18.114 7.121  11.397 -7.126 0.275  0.827  C37 A1JDF 18 
A1JDF C38 C18 C 0 1 Y N N N N N 16.634 5.810  9.855  -4.978 0.535  -0.392 C38 A1JDF 19 
A1JDF F1  F1  F 0 1 N N N N N N 15.534 -1.994 3.913  5.667  2.223  -1.102 F1  A1JDF 20 
A1JDF N7  N1  N 0 1 Y N N N N N 9.853  -0.519 3.265  4.439  -3.320 0.380  N7  A1JDF 21 
A1JDF N8  N2  N 0 1 Y N N N N N 10.712 -0.934 4.283  4.118  -2.018 0.777  N8  A1JDF 22 
A1JDF C9  C19 C 0 1 N N N N N N 10.250 -1.155 5.645  3.218  -1.662 1.877  C9  A1JDF 23 
A1JDF C10 C20 C 0 1 N N N N N N 8.808  -1.624 5.871  1.714  -1.814 1.636  C10 A1JDF 24 
A1JDF C13 C21 C 0 1 Y N N N N N 13.224 -1.536 4.267  4.829  0.262  -0.092 C13 A1JDF 25 
A1JDF C14 C22 C 0 1 N N N N N N 13.415 -1.859 5.735  4.029  1.093  0.877  C14 A1JDF 26 
A1JDF N15 N3  N 0 1 N N N N N N 13.584 -0.553 6.406  2.652  1.219  0.393  N15 A1JDF 27 
A1JDF O17 O2  O 0 1 N N N N N N 12.793 -1.236 8.366  2.099  2.532  2.098  O17 A1JDF 28 
A1JDF C20 C23 C 0 1 Y N N N N N 14.079 3.077  8.644  -1.542 1.671  -0.481 C20 A1JDF 29 
A1JDF C22 C24 C 0 1 N N N N N N 12.983 3.545  10.929 -3.201 2.866  1.034  C22 A1JDF 30 
A1JDF N23 N4  N 0 1 Y N N N N N 12.947 1.401  9.554  -0.696 2.548  1.356  N23 A1JDF 31 
A1JDF S25 S1  S 0 1 N N N N N N 14.847 4.604  8.209  -2.688 1.185  -1.728 S25 A1JDF 32 
A1JDF O27 O3  O 0 1 N N N N N N 14.016 5.664  8.706  -3.444 2.344  -2.052 O27 A1JDF 33 
A1JDF C28 C25 C 0 1 Y N N N N N 16.453 4.813  8.887  -3.813 0.048  -0.988 C28 A1JDF 34 
A1JDF C29 C26 C 0 1 Y N N N N N 17.518 4.040  8.466  -3.522 -1.277 -1.009 C29 A1JDF 35 
A1JDF N32 N5  N 0 1 Y N N N N N 20.960 4.443  9.602  -5.568 -3.888 0.389  N32 A1JDF 36 
A1JDF N33 N6  N 0 1 Y N N N N N 20.246 5.392  10.343 -6.300 -2.730 0.676  N33 A1JDF 37 
A1JDF H1  H1  H 0 1 N N N N N N 15.067 -1.366 1.412  6.964  0.612  -2.689 H1  A1JDF 38 
A1JDF H2  H2  H 0 1 N N N N N N 12.919 -0.619 0.501  6.893  -1.826 -2.611 H2  A1JDF 39 
A1JDF H3  H3  H 0 1 N N N N N N 10.084 -0.112 1.200  5.678  -4.148 -1.136 H3  A1JDF 40 
A1JDF H4  H4  H 0 1 N N N N N N 10.094 -3.398 5.209  2.608  -3.808 2.180  H4  A1JDF 41 
A1JDF H5  H5  H 0 1 N N N N N N 10.248 -3.030 6.960  2.266  -2.714 3.625  H5  A1JDF 42 
A1JDF H6  H6  H 0 1 N N N N N N 14.610 2.005  6.815  0.382  0.862  -1.229 H6  A1JDF 43 
A1JDF H7  H7  H 0 1 N N N N N N 11.879 1.175  11.368 -0.395 4.309  2.454  H7  A1JDF 44 
A1JDF H8  H8  H 0 1 N N N N N N 11.207 0.269  9.970  -1.526 3.146  3.186  H8  A1JDF 45 
A1JDF H9  H9  H 0 1 N N N N N N 12.703 -0.308 10.779 0.224  2.826  3.220  H9  A1JDF 46 
A1JDF H10 H10 H 0 1 N N N N N N 20.400 2.953  8.180  -3.692 -4.261 -0.614 H10 A1JDF 47 
A1JDF H11 H11 H 0 1 N N N N N N 17.993 6.706  12.409 -6.929 0.502  1.875  H11 A1JDF 48 
A1JDF H12 H12 H 0 1 N N N N N N 19.138 7.503  11.278 -7.417 1.186  0.306  H12 A1JDF 49 
A1JDF H13 H13 H 0 1 N N N N N N 17.397 7.942  11.249 -7.932 -0.456 0.760  H13 A1JDF 50 
A1JDF H14 H14 H 0 1 N N N N N N 15.787 6.395  10.183 -5.165 1.599  -0.397 H14 A1JDF 51 
A1JDF H15 H15 H 0 1 N N N N N N 10.699 -0.549 6.446  3.546  -0.833 2.503  H15 A1JDF 52 
A1JDF H16 H16 H 0 1 N N N N N N 8.264  -1.313 6.775  1.395  -2.180 0.660  H16 A1JDF 53 
A1JDF H17 H17 H 0 1 N N N N N N 8.109  -1.681 5.024  1.053  -1.085 2.105  H17 A1JDF 54 
A1JDF H18 H18 H 0 1 N N N N N N 12.533 -2.384 6.131  4.027  0.609  1.855  H18 A1JDF 55 
A1JDF H19 H19 H 0 1 N N N N N N 14.309 -2.484 5.878  4.477  2.083  0.963  H19 A1JDF 56 
A1JDF H20 H20 H 0 1 N N N N N N 13.948 0.212  5.874  2.391  0.795  -0.440 H20 A1JDF 57 
A1JDF H21 H21 H 0 1 N N N N N N 12.036 4.072  10.742 -3.705 2.106  1.633  H21 A1JDF 58 
A1JDF H22 H22 H 0 1 N N N N N N 12.875 2.898  11.812 -3.103 3.781  1.618  H22 A1JDF 59 
A1JDF H23 H23 H 0 1 N N N N N N 13.782 4.280  11.109 -3.786 3.068  0.137  H23 A1JDF 60 
A1JDF H24 H24 H 0 1 N N N N N N 17.380 3.257  7.735  -2.612 -1.627 -1.473 H24 A1JDF 61 
A1JDF H25 H25 H 0 1 N N N N N N 21.949 4.300  9.648  -5.835 -4.789 0.630  H25 A1JDF 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 
A1JDF C4  C3  DOUB Y N 1  
A1JDF C4  C5  SING Y N 2  
A1JDF C3  C2  SING Y N 3  
A1JDF C6  C5  SING Y N 4  
A1JDF C6  N7  DOUB Y N 5  
A1JDF C5  C12 DOUB Y N 6  
A1JDF N7  N8  SING Y N 7  
A1JDF C2  F1  SING N N 8  
A1JDF C2  C13 DOUB Y N 9  
A1JDF C12 C13 SING Y N 10 
A1JDF C12 N8  SING Y N 11 
A1JDF C13 C14 SING N N 12 
A1JDF N8  C9  SING N N 13 
A1JDF C9  C10 SING N N 14 
A1JDF C9  C11 SING N N 15 
A1JDF C14 N15 SING N N 16 
A1JDF C10 C11 SING N N 17 
A1JDF N15 C16 SING N N 18 
A1JDF O26 S25 DOUB N N 19 
A1JDF C16 C18 SING N N 20 
A1JDF C16 O17 DOUB N N 21 
A1JDF C19 C18 DOUB Y N 22 
A1JDF C19 C20 SING Y N 23 
A1JDF S25 C20 SING N N 24 
A1JDF S25 O27 DOUB N N 25 
A1JDF S25 C28 SING N N 26 
A1JDF C18 N23 SING Y N 27 
A1JDF C29 C28 DOUB Y N 28 
A1JDF C29 C30 SING Y N 29 
A1JDF C20 C21 DOUB Y N 30 
A1JDF C31 C30 DOUB Y N 31 
A1JDF C31 N32 SING Y N 32 
A1JDF C28 C38 SING Y N 33 
A1JDF C30 C35 SING Y N 34 
A1JDF N23 C21 SING Y N 35 
A1JDF N23 C24 SING N N 36 
A1JDF N32 N33 SING Y N 37 
A1JDF C21 C22 SING N N 38 
A1JDF C38 C36 DOUB Y N 39 
A1JDF C35 N33 DOUB Y N 40 
A1JDF C35 C36 SING Y N 41 
A1JDF C36 C37 SING N N 42 
A1JDF C3  H1  SING N N 43 
A1JDF C4  H2  SING N N 44 
A1JDF C6  H3  SING N N 45 
A1JDF C11 H4  SING N N 46 
A1JDF C11 H5  SING N N 47 
A1JDF C19 H6  SING N N 48 
A1JDF C24 H7  SING N N 49 
A1JDF C24 H8  SING N N 50 
A1JDF C24 H9  SING N N 51 
A1JDF C31 H10 SING N N 52 
A1JDF C37 H11 SING N N 53 
A1JDF C37 H12 SING N N 54 
A1JDF C37 H13 SING N N 55 
A1JDF C38 H14 SING N N 56 
A1JDF C9  H15 SING N N 57 
A1JDF C10 H16 SING N N 58 
A1JDF C10 H17 SING N N 59 
A1JDF C14 H18 SING N N 60 
A1JDF C14 H19 SING N N 61 
A1JDF N15 H20 SING N N 62 
A1JDF C22 H21 SING N N 63 
A1JDF C22 H22 SING N N 64 
A1JDF C22 H23 SING N N 65 
A1JDF C29 H24 SING N N 66 
A1JDF N32 H25 SING N N 67 
# 
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 
A1JDF InChI            InChI                1.06  "InChI=1S/C26H25FN6O3S/c1-14-8-19(9-17-11-29-31-24(14)17)37(35,36)23-10-22(32(3)15(23)2)26(34)28-13-20-21(27)7-4-16-12-30-33(25(16)20)18-5-6-18/h4,7-12,18H,5-6,13H2,1-3H3,(H,28,34)(H,29,31)" 
A1JDF InChIKey         InChI                1.06  KWNCMJIBFWUTJW-UHFFFAOYSA-N                                                                                                                                                                    
A1JDF SMILES_CANONICAL CACTVS               3.385 "Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3cnn(C4CC4)c23)[S](=O)(=O)c5cc(C)c6n[nH]cc6c5"                                                                                                                    
A1JDF SMILES           CACTVS               3.385 "Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3cnn(C4CC4)c23)[S](=O)(=O)c5cc(C)c6n[nH]cc6c5"                                                                                                                    
A1JDF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc2c1n[nH]c2)S(=O)(=O)c3cc(n(c3C)C)C(=O)NCc4c(ccc5c4n(nc5)C6CC6)F"                                                                                                                      
A1JDF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc2c1n[nH]c2)S(=O)(=O)c3cc(n(c3C)C)C(=O)NCc4c(ccc5c4n(nc5)C6CC6)F"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JDF 
_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}-[(1-cyclopropyl-6-fluoranyl-indazol-7-yl)methyl]-1,5-dimethyl-4-[(7-methyl-2~{H}-indazol-5-yl)sulfonyl]pyrrole-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 
A1JDF "Create component" 2025-05-15 PDBE 
A1JDF "Initial release"  2025-08-27 RCSB 
# 
