data_A1JDR
# 
_chem_comp.id                                    A1JDR 
_chem_comp.name                                  "~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-20 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        462.544 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDR 
_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        9R9J 
_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 
A1JDR C1  C1  C 0 1 Y N N N N N -49.436 -10.112 0.148   -7.330 1.622  0.132  C1  A1JDR 1  
A1JDR C2  C2  C 0 1 Y N N N N N -47.607 -6.739  -1.495  -3.342 2.904  0.559  C2  A1JDR 2  
A1JDR C3  C3  C 0 1 Y N N N N N -44.192 -6.604  -5.676  1.317  0.694  -0.561 C3  A1JDR 3  
A1JDR C7  C4  C 0 1 Y N N N N N -48.291 -7.674  -0.753  -4.683 2.730  0.521  C7  A1JDR 4  
A1JDR C8  C5  C 0 1 Y N N N N N -42.779 -5.545  -7.357  3.858  1.050  -0.822 C8  A1JDR 5  
A1JDR C9  C6  C 0 1 Y N N N N N -43.364 -6.643  -6.774  2.689  0.362  -0.554 C9  A1JDR 6  
A1JDR C10 C7  C 0 1 Y N N N N N -44.188 -9.063  -5.959  0.777  -1.563 0.100  C10 A1JDR 7  
A1JDR C11 C8  C 0 1 Y N N N N N -42.936 -7.777  -7.471  3.086  -1.008 -0.195 C11 A1JDR 8  
A1JDR C12 C9  C 0 1 Y N N N N N -48.625 -10.096 -0.969  -6.173 0.854  0.027  C12 A1JDR 9  
A1JDR C13 C10 C 0 1 Y N N N N N -44.597 -7.885  -5.300  0.396  -0.256 -0.237 C13 A1JDR 10 
A1JDR C14 C11 C 0 1 Y N N N N N -47.010 -7.489  -2.540  -2.786 1.649  0.213  C14 A1JDR 11 
A1JDR C15 C12 C 0 1 Y N N N N N -48.976 -12.398 -1.258  -7.571 -1.045 -0.368 C15 A1JDR 12 
A1JDR C16 C13 C 0 1 N N N N N N -46.180 -7.007  -3.587  -1.349 1.324  0.109  C16 A1JDR 13 
A1JDR C19 C14 C 0 1 N N N N N N -46.043 -10.714 -5.957  0.365  -3.919 0.755  C19 A1JDR 14 
A1JDR C20 C15 C 0 1 N N N N N N -39.198 -3.511  -10.508 9.347  0.113  1.470  C20 A1JDR 15 
A1JDR C21 C16 C 0 1 N N N N N N -37.545 -4.300  -8.829  9.085  -0.143 -1.001 C21 A1JDR 16 
A1JDR C22 C17 C 0 1 N N N N N N -39.745 -5.428  -8.889  7.073  0.208  0.439  C22 A1JDR 17 
A1JDR C24 C18 C 0 1 N N N N N N -44.630 -10.433 -5.489  -0.289 -2.570 0.449  C24 A1JDR 18 
A1JDR N26 N1  N 0 1 Y N N N N N -49.778 -12.452 -0.189  -8.643 -0.282 -0.266 N26 A1JDR 19 
A1JDR N29 N2  N 0 1 Y N N N N N -48.076 -8.877  -1.362  -4.909 1.436  0.175  N29 A1JDR 20 
A1JDR C4  C19 C 0 1 Y N N N N N -43.345 -9.032  -7.065  2.078  -1.941 0.130  C4  A1JDR 21 
A1JDR C5  C20 C 0 1 Y N N N N N -48.373 -11.239 -1.703  -6.307 -0.509 -0.229 C5  A1JDR 22 
A1JDR C6  C21 C 0 1 Y N N N N N -49.995 -11.317 0.490   -8.558 1.011  -0.020 C6  A1JDR 23 
A1JDR C17 C22 C 0 1 N N N N N N -48.764 -13.691 -1.973  -7.729 -2.516 -0.651 C17 A1JDR 24 
A1JDR C18 C23 C 0 1 N N N N N N -43.735 -11.583 -5.929  -1.062 -2.088 1.679  C18 A1JDR 25 
A1JDR C23 C24 C 0 1 N N N N N N -41.209 -5.320  -9.314  6.296  0.544  -0.835 C23 A1JDR 26 
A1JDR C25 C25 C 0 1 N N N N N N -38.692 -4.702  -9.724  8.549  0.564  0.245  C25 A1JDR 27 
A1JDR N27 N3  N 0 1 Y N N N N N -42.105 -7.402  -8.456  4.404  -1.054 -0.266 N27 A1JDR 28 
A1JDR N28 N4  N 0 1 Y N N N N N -47.297 -8.790  -2.454  -3.793 0.826  -0.005 N28 A1JDR 29 
A1JDR N30 N5  N 0 1 Y N N N N N -42.038 -6.065  -8.376  4.883  0.203  -0.650 N30 A1JDR 30 
A1JDR N31 N6  N 0 1 N N N N N N -45.455 -8.011  -4.177  -0.963 0.081  -0.239 N31 A1JDR 31 
A1JDR O32 O1  O 0 1 N N N N N N -46.139 -5.817  -3.827  -0.515 2.179  0.338  O32 A1JDR 32 
A1JDR O33 O2  O 0 1 N N N N N N -44.549 -10.507 -4.072  -1.187 -2.714 -0.652 O33 A1JDR 33 
A1JDR O34 O3  O 0 1 N N N N N N -38.137 -5.600  -10.665 8.680  1.978  0.084  O34 A1JDR 34 
A1JDR H1  H1  H 0 1 N N N N N N -49.622 -9.218  0.725   -7.267 2.681  0.335  H1  A1JDR 35 
A1JDR H2  H2  H 0 1 N N N N N N -47.540 -5.675  -1.321  -2.807 3.812  0.799  H2  A1JDR 36 
A1JDR H3  H3  H 0 1 N N N N N N -44.490 -5.698  -5.170  1.001  1.694  -0.817 H3  A1JDR 37 
A1JDR H4  H4  H 0 1 N N N N N N -48.880 -7.493  0.134   -5.433 3.480  0.727  H4  A1JDR 38 
A1JDR H5  H5  H 0 1 N N N N N N -42.883 -4.508  -7.073  3.932  2.087  -1.117 H5  A1JDR 39 
A1JDR H6  H6  H 0 1 N N N N N N -46.353 -11.711 -5.610  1.083  -3.800 1.567  H6  A1JDR 40 
A1JDR H7  H7  H 0 1 N N N N N N -46.723 -9.954  -5.545  -0.401 -4.636 1.049  H7  A1JDR 41 
A1JDR H8  H8  H 0 1 N N N N N N -46.079 -10.681 -7.056  0.880  -4.282 -0.135 H8  A1JDR 42 
A1JDR H9  H9  H 0 1 N N N N N N -39.642 -2.779  -9.818  9.247  -0.965 1.593  H9  A1JDR 43 
A1JDR H10 H10 H 0 1 N N N N N N -38.361 -3.045  -11.048 10.398 0.367  1.332  H10 A1JDR 44 
A1JDR H11 H11 H 0 1 N N N N N N -39.959 -3.843  -11.229 8.965  0.617  2.358  H11 A1JDR 45 
A1JDR H12 H12 H 0 1 N N N N N N -37.905 -3.595  -8.065  8.984  -1.222 -0.878 H12 A1JDR 46 
A1JDR H13 H13 H 0 1 N N N N N N -37.133 -5.194  -8.338  8.516  0.177  -1.874 H13 A1JDR 47 
A1JDR H14 H14 H 0 1 N N N N N N -36.761 -3.818  -9.432  10.136 0.110  -1.139 H14 A1JDR 48 
A1JDR H15 H15 H 0 1 N N N N N N -39.483 -6.496  -8.892  6.668  0.780  1.274  H15 A1JDR 49 
A1JDR H16 H16 H 0 1 N N N N N N -39.674 -5.036  -7.864  6.981  -0.858 0.650  H16 A1JDR 50 
A1JDR H17 H17 H 0 1 N N N N N N -43.031 -9.931  -7.573  2.342  -2.954 0.398  H17 A1JDR 51 
A1JDR H18 H18 H 0 1 N N N N N N -47.739 -11.226 -2.577  -5.433 -1.138 -0.318 H18 A1JDR 52 
A1JDR H19 H19 H 0 1 N N N N N N -50.644 -11.353 1.352   -9.460 1.598  0.064  H19 A1JDR 53 
A1JDR H20 H20 H 0 1 N N N N N N -49.331 -14.487 -1.468  -7.728 -2.682 -1.728 H20 A1JDR 54 
A1JDR H21 H21 H 0 1 N N N N N N -49.111 -13.596 -3.012  -6.902 -3.064 -0.199 H21 A1JDR 55 
A1JDR H22 H22 H 0 1 N N N N N N -47.693 -13.943 -1.966  -8.670 -2.868 -0.230 H22 A1JDR 56 
A1JDR H23 H23 H 0 1 N N N N N N -44.137 -12.530 -5.541  -1.613 -1.182 1.429  H23 A1JDR 57 
A1JDR H24 H24 H 0 1 N N N N N N -43.702 -11.622 -7.028  -1.761 -2.863 1.995  H24 A1JDR 58 
A1JDR H25 H25 H 0 1 N N N N N N -42.719 -11.428 -5.537  -0.363 -1.877 2.488  H25 A1JDR 59 
A1JDR H26 H26 H 0 1 N N N N N N -41.514 -4.263  -9.315  6.388  1.610  -1.046 H26 A1JDR 60 
A1JDR H27 H27 H 0 1 N N N N N N -41.330 -5.738  -10.324 6.701  -0.028 -1.670 H27 A1JDR 61 
A1JDR H28 H28 H 0 1 N N N N N N -45.540 -8.923  -3.775  -1.626 -0.580 -0.491 H28 A1JDR 62 
A1JDR H29 H29 H 0 1 N N N N N N -44.827 -11.368 -3.783  -0.765 -3.018 -1.467 H29 A1JDR 63 
A1JDR H30 H30 H 0 1 N N N N N N -37.805 -6.367  -10.214 9.591  2.276  -0.044 H30 A1JDR 64 
# 
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 
A1JDR O34 C25 SING N N 1  
A1JDR C20 C25 SING N N 2  
A1JDR C25 C22 SING N N 3  
A1JDR C25 C21 SING N N 4  
A1JDR C23 C22 SING N N 5  
A1JDR C23 N30 SING N N 6  
A1JDR N27 N30 SING Y N 7  
A1JDR N27 C11 DOUB Y N 8  
A1JDR N30 C8  SING Y N 9  
A1JDR C11 C4  SING Y N 10 
A1JDR C11 C9  SING Y N 11 
A1JDR C8  C9  DOUB Y N 12 
A1JDR C4  C10 DOUB Y N 13 
A1JDR C9  C3  SING Y N 14 
A1JDR C10 C24 SING N N 15 
A1JDR C10 C13 SING Y N 16 
A1JDR C19 C24 SING N N 17 
A1JDR C18 C24 SING N N 18 
A1JDR C3  C13 DOUB Y N 19 
A1JDR C24 O33 SING N N 20 
A1JDR C13 N31 SING N N 21 
A1JDR N31 C16 SING N N 22 
A1JDR O32 C16 DOUB N N 23 
A1JDR C16 C14 SING N N 24 
A1JDR C14 N28 DOUB Y N 25 
A1JDR C14 C2  SING Y N 26 
A1JDR N28 N29 SING Y N 27 
A1JDR C17 C15 SING N N 28 
A1JDR C5  C15 DOUB Y N 29 
A1JDR C5  C12 SING Y N 30 
A1JDR C2  C7  DOUB Y N 31 
A1JDR N29 C12 SING N N 32 
A1JDR N29 C7  SING Y N 33 
A1JDR C15 N26 SING Y N 34 
A1JDR C12 C1  DOUB Y N 35 
A1JDR N26 C6  DOUB Y N 36 
A1JDR C1  C6  SING Y N 37 
A1JDR C1  H1  SING N N 38 
A1JDR C2  H2  SING N N 39 
A1JDR C3  H3  SING N N 40 
A1JDR C7  H4  SING N N 41 
A1JDR C8  H5  SING N N 42 
A1JDR C19 H6  SING N N 43 
A1JDR C19 H7  SING N N 44 
A1JDR C19 H8  SING N N 45 
A1JDR C20 H9  SING N N 46 
A1JDR C20 H10 SING N N 47 
A1JDR C20 H11 SING N N 48 
A1JDR C21 H12 SING N N 49 
A1JDR C21 H13 SING N N 50 
A1JDR C21 H14 SING N N 51 
A1JDR C22 H15 SING N N 52 
A1JDR C22 H16 SING N N 53 
A1JDR C4  H17 SING N N 54 
A1JDR C5  H18 SING N N 55 
A1JDR C6  H19 SING N N 56 
A1JDR C17 H20 SING N N 57 
A1JDR C17 H21 SING N N 58 
A1JDR C17 H22 SING N N 59 
A1JDR C18 H23 SING N N 60 
A1JDR C18 H24 SING N N 61 
A1JDR C18 H25 SING N N 62 
A1JDR C23 H26 SING N N 63 
A1JDR C23 H27 SING N N 64 
A1JDR N31 H28 SING N N 65 
A1JDR O33 H29 SING N N 66 
A1JDR O34 H30 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 
A1JDR InChI            InChI                1.06  "InChI=1S/C25H30N6O3/c1-16-12-18(6-9-26-16)31-10-7-20(29-31)23(32)27-22-13-17-15-30(11-8-24(2,3)33)28-21(17)14-19(22)25(4,5)34/h6-7,9-10,12-15,33-34H,8,11H2,1-5H3,(H,27,32)" 
A1JDR InChIKey         InChI                1.06  UEHXLNPSBLCBAQ-UHFFFAOYSA-N                                                                                                                                                   
A1JDR SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(CCC(C)(C)O)nc4cc3C(C)(C)O"                                                                                                                 
A1JDR SMILES           CACTVS               3.385 "Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(CCC(C)(C)O)nc4cc3C(C)(C)O"                                                                                                                 
A1JDR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(nc4cc3C(C)(C)O)CCC(C)(C)O"                                                                                                                 
A1JDR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(nc4cc3C(C)(C)O)CCC(C)(C)O"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JDR 
_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}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-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 
A1JDR "Create component" 2025-05-20 PDBE 
A1JDR "Initial release"  2025-10-01 RCSB 
# 
