data_A1A2O
# 
_chem_comp.id                                    A1A2O 
_chem_comp.name                                  "5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-1H-indazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 F2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-19 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        414.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2O 
_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        9D7N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A2O C17  C1  C 0 1 Y N N N N N -5.540 0.948  16.597 -5.816 -1.351 -0.301 C17  A1A2O 1  
A1A2O C12  C2  C 0 1 Y N N N N N -3.052 1.440  20.912 -0.935 -0.358 -0.141 C12  A1A2O 2  
A1A2O C13  C3  C 0 1 N N N N N N -3.508 2.557  19.992 -1.558 -1.705 -0.402 C13  A1A2O 3  
A1A2O C14  C4  C 0 1 Y N N N N N -4.239 2.021  18.774 -3.059 -1.580 -0.366 C14  A1A2O 4  
A1A2O C15  C5  C 0 1 Y N N N N N -3.631 1.987  17.522 -3.770 -1.456 -1.545 C15  A1A2O 5  
A1A2O C16  C6  C 0 1 Y N N N N N -4.280 1.448  16.423 -5.147 -1.341 -1.514 C16  A1A2O 6  
A1A2O C19  C7  C 0 1 Y N N N N N -6.192 0.954  17.806 -5.104 -1.470 0.880  C19  A1A2O 7  
A1A2O C20  C8  C 0 1 Y N N N N N -5.513 1.497  18.868 -3.726 -1.584 0.848  C20  A1A2O 8  
A1A2O C22  C9  C 0 1 Y N N N N N -2.530 1.714  22.196 0.457  -0.249 -0.009 C22  A1A2O 9  
A1A2O C23  C10 C 0 1 N N N N N N -2.548 3.090  22.792 1.304  -1.453 -0.125 C23  A1A2O 10 
A1A2O C1   C11 C 0 1 N N N N N N -3.086 -0.958 25.661 1.546  5.587  -1.174 C1   A1A2O 11 
A1A2O C2   C12 C 0 1 N N N N N N -1.649 -1.447 25.694 2.406  4.470  -0.581 C2   A1A2O 12 
A1A2O C3   C13 C 0 1 N N N N N N -0.680 -0.341 26.079 3.836  4.976  -0.385 C3   A1A2O 13 
A1A2O C4   C14 C 0 1 N N N N N N -1.224 -2.128 24.397 1.827  4.042  0.770  C4   A1A2O 14 
A1A2O C6   C15 C 0 1 Y N N N N N -2.193 -0.631 22.563 0.243  2.119  0.340  C6   A1A2O 15 
A1A2O C7   C16 C 0 1 Y N N N N N -2.089 0.674  23.025 1.044  0.989  0.231  C7   A1A2O 16 
A1A2O C10  C17 C 0 1 Y N N N N N -2.719 -0.925 21.296 -1.155 2.001  0.201  C10  A1A2O 17 
A1A2O C11  C18 C 0 1 Y N N N N N -3.143 0.118  20.477 -1.728 0.744  -0.042 C11  A1A2O 18 
A1A2O C9   C19 C 0 1 Y N N N N N -2.685 -2.343 21.218 -1.693 3.301  0.354  C9   A1A2O 19 
A1A2O C25  C20 C 0 1 N N N N N N -1.667 5.361  22.806 3.468  -2.566 -0.006 C25  A1A2O 20 
A1A2O C26  C21 C 0 1 N N N N N N -0.730 6.288  22.055 4.920  -2.202 0.309  C26  A1A2O 21 
A1A2O C28  C22 C 0 1 N N N N N N 1.331  5.133  22.827 5.814  -3.875 -1.196 C28  A1A2O 22 
A1A2O C29  C23 C 0 1 N N N N N N 1.463  7.437  22.007 7.112  -3.147 0.715  C29  A1A2O 23 
A1A2O F18  F1  F 0 1 N N N N N N -6.179 0.409  15.525 -7.162 -1.239 -0.271 F18  A1A2O 24 
A1A2O F21  F2  F 0 1 N N N N N N -6.110 1.508  20.079 -3.030 -1.706 2.000  F21  A1A2O 25 
A1A2O N24  N1  N 0 1 N N N N N N -1.727 4.006  22.274 2.628  -1.371 0.109  N24  A1A2O 26 
A1A2O N27  N2  N 0 1 N N N N N N 0.613  6.431  22.699 5.762  -3.400 0.194  N27  A1A2O 27 
A1A2O N5   N3  N 0 1 Y N N N N N -1.886 -1.828 23.143 0.503  3.447  0.567  N5   A1A2O 28 
A1A2O N8   N4  N 0 1 Y N N N N N -2.192 -2.875 22.314 -0.716 4.135  0.567  N8   A1A2O 29 
A1A2O O30  O1  O 0 1 N N N N N N -3.305 3.353  23.723 0.805  -2.519 -0.432 O30  A1A2O 30 
A1A2O H13B H1  H 0 0 N N N N N N -4.184 3.223  20.548 -1.247 -2.065 -1.382 H13B A1A2O 31 
A1A2O H13A H2  H 0 0 N N N N N N -2.627 3.125  19.657 -1.234 -2.409 0.364  H13A A1A2O 32 
A1A2O H15  H3  H 0 1 N N N N N N -2.635 2.388  17.405 -3.249 -1.448 -2.491 H15  A1A2O 33 
A1A2O H16  H4  H 0 1 N N N N N N -3.803 1.424  15.454 -5.702 -1.245 -2.435 H16  A1A2O 34 
A1A2O H19  H5  H 0 1 N N N N N N -7.188 0.552  17.915 -5.625 -1.472 1.827  H19  A1A2O 35 
A1A2O H1C  H6  H 0 1 N N N N N N -3.750 -1.788 25.379 0.526  5.227  -1.313 H1C  A1A2O 36 
A1A2O H1A  H7  H 0 1 N N N N N N -3.369 -0.584 26.656 1.539  6.440  -0.495 H1A  A1A2O 37 
A1A2O H1B  H8  H 0 1 N N N N N N -3.180 -0.147 24.924 1.958  5.892  -2.136 H1B  A1A2O 38 
A1A2O H2   H9  H 0 1 N N N N N N -1.591 -2.209 26.485 2.412  3.617  -1.260 H2   A1A2O 39 
A1A2O H3C  H10 H 0 1 N N N N N N 0.346  -0.739 26.090 3.830  5.829  0.294  H3C  A1A2O 40 
A1A2O H3B  H11 H 0 1 N N N N N N -0.748 0.477  25.347 4.449  4.180  0.038  H3B  A1A2O 41 
A1A2O H3A  H12 H 0 1 N N N N N N -0.937 0.039  27.079 4.249  5.280  -1.347 H3A  A1A2O 42 
A1A2O H4B  H13 H 0 1 N N N N N N -0.160 -1.890 24.253 2.487  3.310  1.233  H4B  A1A2O 43 
A1A2O H4A  H14 H 0 1 N N N N N N -1.339 -3.210 24.560 1.738  4.913  1.419  H4A  A1A2O 44 
A1A2O H7   H15 H 0 1 N N N N N N -1.677 0.883  24.001 2.116  1.072  0.333  H7   A1A2O 45 
A1A2O H11  H16 H 0 1 N N N N N N -3.545 -0.098 19.498 -2.798 0.650  -0.148 H11  A1A2O 46 
A1A2O H9   H17 H 0 1 N N N N N N -3.022 -2.913 20.365 -2.740 3.558  0.302  H9   A1A2O 47 
A1A2O H25A H18 H 0 0 N N N N N N -2.679 5.790  22.768 3.404  -2.959 -1.021 H25A A1A2O 48 
A1A2O H25B H19 H 0 0 N N N N N N -1.331 5.305  23.852 3.122  -3.323 0.699  H25B A1A2O 49 
A1A2O H26A H20 H 0 0 N N N N N N -0.588 5.891  21.039 5.266  -1.446 -0.396 H26A A1A2O 50 
A1A2O H26B H21 H 0 0 N N N N N N -1.196 7.283  21.998 4.984  -1.809 1.324  H26B A1A2O 51 
A1A2O H28C H22 H 0 0 N N N N N N 2.308  5.299  23.305 6.230  -3.093 -1.831 H28C A1A2O 52 
A1A2O H28A H23 H 0 0 N N N N N N 0.734  4.443  23.442 6.444  -4.762 -1.253 H28A A1A2O 53 
A1A2O H28B H24 H 0 0 N N N N N N 1.481  4.697  21.828 4.807  -4.121 -1.534 H28B A1A2O 54 
A1A2O H29A H25 H 0 0 N N N N N N 2.436  7.507  22.515 7.049  -2.865 1.765  H29A A1A2O 55 
A1A2O H29B H26 H 0 0 N N N N N N 1.616  7.131  20.962 7.714  -4.050 0.617  H29B A1A2O 56 
A1A2O H29C H27 H 0 0 N N N N N N 0.965  8.418  22.033 7.575  -2.339 0.148  H29C A1A2O 57 
A1A2O H24  H28 H 0 1 N N N N N N -1.140 3.757  21.504 3.026  -0.521 0.354  H24  A1A2O 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 
A1A2O C1  C2   SING N N 1  
A1A2O C2  C3   SING N N 2  
A1A2O C2  C4   SING N N 3  
A1A2O C4  N5   SING N N 4  
A1A2O N5  C6   SING Y N 5  
A1A2O C6  C7   DOUB Y N 6  
A1A2O N5  N8   SING Y N 7  
A1A2O N8  C9   DOUB Y N 8  
A1A2O C9  C10  SING Y N 9  
A1A2O C10 C11  DOUB Y N 10 
A1A2O C11 C12  SING Y N 11 
A1A2O C12 C13  SING N N 12 
A1A2O C13 C14  SING N N 13 
A1A2O C14 C15  DOUB Y N 14 
A1A2O C15 C16  SING Y N 15 
A1A2O C16 C17  DOUB Y N 16 
A1A2O C17 F18  SING N N 17 
A1A2O C17 C19  SING Y N 18 
A1A2O C14 C20  SING Y N 19 
A1A2O C20 F21  SING N N 20 
A1A2O C12 C22  DOUB Y N 21 
A1A2O C22 C23  SING N N 22 
A1A2O C23 N24  SING N N 23 
A1A2O N24 C25  SING N N 24 
A1A2O C25 C26  SING N N 25 
A1A2O C26 N27  SING N N 26 
A1A2O N27 C28  SING N N 27 
A1A2O N27 C29  SING N N 28 
A1A2O C23 O30  DOUB N N 29 
A1A2O C10 C6   SING Y N 30 
A1A2O C20 C19  DOUB Y N 31 
A1A2O C22 C7   SING Y N 32 
A1A2O C13 H13B SING N N 33 
A1A2O C13 H13A SING N N 34 
A1A2O C15 H15  SING N N 35 
A1A2O C16 H16  SING N N 36 
A1A2O C19 H19  SING N N 37 
A1A2O C1  H1C  SING N N 38 
A1A2O C1  H1A  SING N N 39 
A1A2O C1  H1B  SING N N 40 
A1A2O C2  H2   SING N N 41 
A1A2O C3  H3C  SING N N 42 
A1A2O C3  H3B  SING N N 43 
A1A2O C3  H3A  SING N N 44 
A1A2O C4  H4B  SING N N 45 
A1A2O C4  H4A  SING N N 46 
A1A2O C7  H7   SING N N 47 
A1A2O C11 H11  SING N N 48 
A1A2O C9  H9   SING N N 49 
A1A2O C25 H25A SING N N 50 
A1A2O C25 H25B SING N N 51 
A1A2O C26 H26A SING N N 52 
A1A2O C26 H26B SING N N 53 
A1A2O C28 H28C SING N N 54 
A1A2O C28 H28A SING N N 55 
A1A2O C28 H28B SING N N 56 
A1A2O C29 H29A SING N N 57 
A1A2O C29 H29B SING N N 58 
A1A2O C29 H29C SING N N 59 
A1A2O N24 H24  SING N N 60 
# 
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 
A1A2O SMILES           ACDLabs              12.01 "CN(C)CCNC(=O)c1cc2c(cc1Cc1ccc(F)cc1F)cnn2CC(C)C"                                                                                                         
A1A2O InChI            InChI                1.06  "InChI=1S/C23H28F2N4O/c1-15(2)14-29-22-12-20(23(30)26-7-8-28(3)4)17(10-18(22)13-27-29)9-16-5-6-19(24)11-21(16)25/h5-6,10-13,15H,7-9,14H2,1-4H3,(H,26,30)" 
A1A2O InChIKey         InChI                1.06  TUBNXZBDPQKQDZ-UHFFFAOYSA-N                                                                                                                               
A1A2O SMILES_CANONICAL CACTVS               3.385 "CC(C)Cn1ncc2cc(Cc3ccc(F)cc3F)c(cc12)C(=O)NCCN(C)C"                                                                                                       
A1A2O SMILES           CACTVS               3.385 "CC(C)Cn1ncc2cc(Cc3ccc(F)cc3F)c(cc12)C(=O)NCCN(C)C"                                                                                                       
A1A2O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Cn1c2cc(c(cc2cn1)Cc3ccc(cc3F)F)C(=O)NCCN(C)C"                                                                                                       
A1A2O SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Cn1c2cc(c(cc2cn1)Cc3ccc(cc3F)F)C(=O)NCCN(C)C"                                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A2O "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-1H-indazole-6-carboxamide"      
A1A2O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[[2,4-bis(fluoranyl)phenyl]methyl]-~{N}-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)indazole-6-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 
A1A2O "Create component" 2024-08-19 RCSB 
A1A2O "Initial release"  2025-08-20 RCSB 
# 
