data_A1JLH
# 
_chem_comp.id                                    A1JLH 
_chem_comp.name                                  "~{N}-[(6-fluoranyl-1-methyl-indazol-7-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 F N7 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-22 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        485.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLH 
_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        9S2V 
_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 
A1JLH C1  C1  C 0 1 N N N N N N 27.121 40.001 11.378 3.009  2.946  0.030  C1  A1JLH 1  
A1JLH C2  C2  C 0 1 Y N N N N N 26.274 41.204 11.703 1.690  2.217  0.021  C2  A1JLH 2  
A1JLH C3  C3  C 0 1 Y N N N N N 24.940 41.182 11.965 1.473  0.987  -0.502 C3  A1JLH 3  
A1JLH C8  C4  C 0 1 N N N N N N 25.049 37.930 13.537 3.629  -1.703 0.636  C8  A1JLH 4  
A1JLH C15 C5  C 0 1 Y N N N N N 23.622 38.679 15.780 6.156  -0.512 0.253  C15 A1JLH 5  
A1JLH C16 C6  C 0 1 N N N N N N 23.593 39.676 14.669 4.953  0.395  0.144  C16 A1JLH 6  
A1JLH C17 C7  C 0 1 Y N N N N N 24.525 42.473 12.210 0.125  0.670  -0.308 C17 A1JLH 7  
A1JLH C18 C8  C 0 1 Y N N N N N 25.620 43.296 12.105 -0.453 1.740  0.341  C18 A1JLH 8  
A1JLH C19 C9  C 0 1 N N N N N N 25.591 44.743 12.282 -1.858 1.849  0.750  C19 A1JLH 9  
A1JLH O20 O1  O 0 1 N N N N N N 26.637 45.359 12.425 -2.274 2.891  1.224  O20 A1JLH 10 
A1JLH C23 C10 C 0 1 Y N N N N N 22.936 47.243 11.888 -4.773 -0.425 0.814  C23 A1JLH 11 
A1JLH C24 C11 C 0 1 Y N N N N N 21.879 47.454 12.765 -4.738 -1.454 1.730  C24 A1JLH 12 
A1JLH C27 C12 C 0 1 Y N N N N N 20.390 47.929 10.953 -6.079 -2.836 0.307  C27 A1JLH 13 
A1JLH C32 C13 C 0 1 N N N N N N 24.914 46.890 9.267  -5.196 1.589  -1.623 C32 A1JLH 14 
A1JLH C33 C14 C 0 1 Y N N N N N 22.728 47.365 10.508 -5.473 -0.586 -0.379 C33 A1JLH 15 
A1JLH C35 C15 C 0 1 N N N N N N 28.075 42.978 11.606 0.347  3.978  1.203  C35 A1JLH 16 
A1JLH S4  S1  S 0 1 N N N N N N 23.837 39.823 12.000 2.676  -0.033 -1.288 S4  A1JLH 17 
A1JLH O5  O2  O 0 1 N N N N N N 22.513 40.364 12.105 2.005  -1.229 -1.662 O5  A1JLH 18 
A1JLH O6  O3  O 0 1 N N N N N N 24.241 38.971 10.927 3.361  0.797  -2.216 O6  A1JLH 19 
A1JLH N7  N1  N 0 1 N N N N N N 24.140 39.086 13.453 3.785  -0.461 -0.135 N7  A1JLH 20 
A1JLH C9  C16 C 0 1 N N N N N N 24.620 36.791 14.443 4.791  -2.649 0.306  C9  A1JLH 21 
A1JLH C10 C17 C 0 1 Y N N N N N 24.098 37.367 15.675 6.078  -1.865 0.329  C10 A1JLH 22 
A1JLH N11 N2  N 0 1 Y N N N N N 23.996 36.753 16.816 7.332  -2.341 0.422  N11 A1JLH 23 
A1JLH N12 N3  N 0 1 Y N N N N N 23.417 37.698 17.714 8.210  -1.248 0.398  N12 A1JLH 24 
A1JLH C14 C18 C 0 1 Y N N N N N 23.210 38.882 17.045 7.499  -0.151 0.298  C14 A1JLH 25 
A1JLH N21 N4  N 0 1 N N N N N N 24.398 45.383 12.248 -2.687 0.798  0.601  N21 A1JLH 26 
A1JLH C22 C19 C 0 1 N N N N N N 24.285 46.844 12.420 -4.061 0.871  1.105  C22 A1JLH 27 
A1JLH F25 F1  F 0 1 N N N N N N 22.031 47.318 14.100 -4.063 -1.295 2.889  F25 A1JLH 28 
A1JLH C26 C20 C 0 1 Y N N N N N 20.611 47.788 12.288 -5.391 -2.655 1.471  C26 A1JLH 29 
A1JLH C28 C21 C 0 1 Y N N N N N 21.431 47.717 10.046 -6.133 -1.803 -0.636 C28 A1JLH 30 
A1JLH C29 C22 C 0 1 Y N N N N N 21.512 47.772 8.589  -6.764 -1.659 -1.944 C29 A1JLH 31 
A1JLH N30 N5  N 0 1 Y N N N N N 22.728 47.475 8.233  -6.487 -0.467 -2.390 N30 A1JLH 32 
A1JLH N31 N6  N 0 1 Y N N N N N 23.505 47.231 9.372  -5.699 0.222  -1.462 N31 A1JLH 33 
A1JLH N34 N7  N 0 1 Y N N N N N 26.706 42.499 11.804 0.529  2.683  0.541  N34 A1JLH 34 
A1JLH H1  H1  H 0 1 N N N N N N 27.521 39.572 12.308 3.525  2.753  0.970  H1  A1JLH 35 
A1JLH H2  H2  H 0 1 N N N N N N 26.507 39.249 10.862 3.623  2.596  -0.800 H2  A1JLH 36 
A1JLH H3  H3  H 0 1 N N N N N N 27.954 40.304 10.726 2.833  4.016  -0.075 H3  A1JLH 37 
A1JLH H4  H4  H 0 1 N N N N N N 25.165 37.523 12.522 3.638  -1.474 1.702  H4  A1JLH 38 
A1JLH H5  H5  H 0 1 N N N N N N 26.021 38.296 13.899 2.685  -2.180 0.374  H5  A1JLH 39 
A1JLH H6  H6  H 0 1 N N N N N N 24.195 40.553 14.951 4.805  0.930  1.081  H6  A1JLH 40 
A1JLH H7  H7  H 0 1 N N N N N N 22.554 39.988 14.487 5.096  1.105  -0.671 H7  A1JLH 41 
A1JLH H8  H8  H 0 1 N N N N N N 23.517 42.783 12.443 -0.370 -0.241 -0.611 H8  A1JLH 42 
A1JLH H9  H9  H 0 1 N N N N N N 19.409 48.205 10.594 -6.582 -3.771 0.115  H9  A1JLH 43 
A1JLH H10 H10 H 0 1 N N N N N N 25.208 46.867 8.207  -5.921 2.293  -1.214 H10 A1JLH 44 
A1JLH H11 H11 H 0 1 N N N N N N 25.514 47.644 9.798  -4.250 1.693  -1.093 H11 A1JLH 45 
A1JLH H12 H12 H 0 1 N N N N N N 25.086 45.901 9.717  -5.045 1.798  -2.682 H12 A1JLH 46 
A1JLH H13 H13 H 0 1 N N N N N N 28.108 44.067 11.755 -0.032 4.704  0.484  H13 A1JLH 47 
A1JLH H14 H14 H 0 1 N N N N N N 28.743 42.488 12.330 -0.364 3.871  2.022  H14 A1JLH 48 
A1JLH H15 H15 H 0 1 N N N N N N 28.403 42.738 10.584 1.304  4.322  1.597  H15 A1JLH 49 
A1JLH H16 H16 H 0 1 N N N N N N 23.838 36.195 13.949 4.835  -3.446 1.049  H16 A1JLH 50 
A1JLH H17 H17 H 0 1 N N N N N N 25.483 36.148 14.668 4.642  -3.079 -0.684 H17 A1JLH 51 
A1JLH H18 H18 H 0 1 N N N N N N 24.267 35.813 17.022 7.584  -3.275 0.493  H18 A1JLH 52 
A1JLH H19 H19 H 0 1 N N N N N N 22.799 39.793 17.454 7.888  0.855  0.256  H19 A1JLH 53 
A1JLH H20 H20 H 0 1 N N N N N N 23.566 44.848 12.101 -2.375 -0.008 0.160  H20 A1JLH 54 
A1JLH H21 H21 H 0 1 N N N N N N 25.080 47.354 11.856 -4.585 1.691  0.614  H21 A1JLH 55 
A1JLH H22 H22 H 0 1 N N N N N N 24.364 47.107 13.485 -4.044 1.043  2.181  H22 A1JLH 56 
A1JLH H23 H23 H 0 1 N N N N N N 19.799 47.936 12.984 -5.350 -3.454 2.197  H23 A1JLH 57 
A1JLH H24 H24 H 0 1 N N N N N N 20.700 48.018 7.920  -7.354 -2.407 -2.452 H24 A1JLH 58 
# 
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 
A1JLH N30 C29 DOUB Y N 1  
A1JLH N30 N31 SING Y N 2  
A1JLH C29 C28 SING Y N 3  
A1JLH C32 N31 SING N N 4  
A1JLH N31 C33 SING Y N 5  
A1JLH C28 C33 DOUB Y N 6  
A1JLH C28 C27 SING Y N 7  
A1JLH C33 C23 SING Y N 8  
A1JLH O6  S4  DOUB N N 9  
A1JLH C27 C26 DOUB Y N 10 
A1JLH C1  C2  SING N N 11 
A1JLH C35 N34 SING N N 12 
A1JLH C2  N34 SING Y N 13 
A1JLH C2  C3  DOUB Y N 14 
A1JLH N34 C18 SING Y N 15 
A1JLH C23 C22 SING N N 16 
A1JLH C23 C24 DOUB Y N 17 
A1JLH C3  S4  SING N N 18 
A1JLH C3  C17 SING Y N 19 
A1JLH S4  O5  DOUB N N 20 
A1JLH S4  N7  SING N N 21 
A1JLH C18 C17 DOUB Y N 22 
A1JLH C18 C19 SING N N 23 
A1JLH N21 C19 SING N N 24 
A1JLH N21 C22 SING N N 25 
A1JLH C19 O20 DOUB N N 26 
A1JLH C26 C24 SING Y N 27 
A1JLH C24 F25 SING N N 28 
A1JLH N7  C8  SING N N 29 
A1JLH N7  C16 SING N N 30 
A1JLH C8  C9  SING N N 31 
A1JLH C9  C10 SING N N 32 
A1JLH C16 C15 SING N N 33 
A1JLH C10 C15 DOUB Y N 34 
A1JLH C10 N11 SING Y N 35 
A1JLH C15 C14 SING Y N 36 
A1JLH N11 N12 SING Y N 37 
A1JLH C14 N12 DOUB Y N 38 
A1JLH C1  H1  SING N N 39 
A1JLH C1  H2  SING N N 40 
A1JLH C1  H3  SING N N 41 
A1JLH C8  H4  SING N N 42 
A1JLH C8  H5  SING N N 43 
A1JLH C16 H6  SING N N 44 
A1JLH C16 H7  SING N N 45 
A1JLH C17 H8  SING N N 46 
A1JLH C27 H9  SING N N 47 
A1JLH C32 H10 SING N N 48 
A1JLH C32 H11 SING N N 49 
A1JLH C32 H12 SING N N 50 
A1JLH C35 H13 SING N N 51 
A1JLH C35 H14 SING N N 52 
A1JLH C35 H15 SING N N 53 
A1JLH C9  H16 SING N N 54 
A1JLH C9  H17 SING N N 55 
A1JLH N11 H18 SING N N 56 
A1JLH C14 H19 SING N N 57 
A1JLH N21 H20 SING N N 58 
A1JLH C22 H21 SING N N 59 
A1JLH C22 H22 SING N N 60 
A1JLH C26 H23 SING N N 61 
A1JLH C29 H24 SING N N 62 
# 
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 
A1JLH InChI            InChI                1.06  "InChI=1S/C22H24FN7O3S/c1-13-20(34(32,33)30-7-6-18-15(12-30)9-25-27-18)8-19(28(13)2)22(31)24-11-16-17(23)5-4-14-10-26-29(3)21(14)16/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,24,31)(H,25,27)" 
A1JLH InChIKey         InChI                1.06  KGOKNBFOEPMZIS-UHFFFAOYSA-N                                                                                                                                                          
A1JLH SMILES_CANONICAL CACTVS               3.385 "Cn1ncc2ccc(F)c(CNC(=O)c3cc(c(C)n3C)[S](=O)(=O)N4CCc5[nH]ncc5C4)c12"                                                                                                                 
A1JLH SMILES           CACTVS               3.385 "Cn1ncc2ccc(F)c(CNC(=O)c3cc(c(C)n3C)[S](=O)(=O)N4CCc5[nH]ncc5C4)c12"                                                                                                                 
A1JLH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(n1C)C(=O)NCc2c(ccc3c2n(nc3)C)F)S(=O)(=O)N4CCc5c(cn[nH]5)C4"                                                                                                                 
A1JLH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(n1C)C(=O)NCc2c(ccc3c2n(nc3)C)F)S(=O)(=O)N4CCc5c(cn[nH]5)C4"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JLH 
_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}-[(6-fluoranyl-1-methyl-indazol-7-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)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 
A1JLH "Create component" 2025-07-22 PDBE 
A1JLH "Initial release"  2025-09-17 RCSB 
# 
