data_A1A2L
# 
_chem_comp.id                                    A1A2L 
_chem_comp.name                                  "1-(cyclohexylmethyl)-5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 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                        454.555 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2L 
_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        9D75 
_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 
A1A2L C1   C1  C 0 1 N N N N N N 0.130  4.785  24.185 4.327  5.289  1.172  C1   A1A2L 1  
A1A2L C10  C2  C 0 1 N N N N N N -3.516 2.734  20.001 -2.364 1.527  0.272  C10  A1A2L 2  
A1A2L C11  C3  C 0 1 Y N N N N N -4.254 2.171  18.798 -3.769 1.009  0.446  C11  A1A2L 3  
A1A2L C12  C4  C 0 1 Y N N N N N -3.652 2.108  17.544 -4.213 0.623  1.696  C12  A1A2L 4  
A1A2L C13  C5  C 0 1 Y N N N N N -4.308 1.559  16.455 -5.501 0.147  1.857  C13  A1A2L 5  
A1A2L C14  C6  C 0 1 Y N N N N N -5.573 1.072  16.638 -6.347 0.057  0.765  C14  A1A2L 6  
A1A2L C16  C7  C 0 1 Y N N N N N -6.222 1.104  17.848 -5.903 0.443  -0.488 C16  A1A2L 7  
A1A2L C17  C8  C 0 1 Y N N N N N -5.535 1.659  18.901 -4.615 0.925  -0.647 C17  A1A2L 8  
A1A2L C19  C9  C 0 1 Y N N N N N -3.166 0.329  20.644 -1.970 -0.854 -0.303 C19  A1A2L 9  
A1A2L C20  C10 C 0 1 Y N N N N N -2.641 -0.650 21.490 -1.128 -1.917 -0.661 C20  A1A2L 10 
A1A2L C21  C11 C 0 1 Y N N N N N -2.565 -2.064 21.491 -1.354 -3.288 -0.928 C21  A1A2L 11 
A1A2L C24  C12 C 0 1 N N N N N N -0.718 -1.604 24.427 2.228  -3.148 -1.435 C24  A1A2L 12 
A1A2L C25  C13 C 0 1 N N N N N N -1.285 -1.094 25.760 2.931  -3.539 -0.134 C25  A1A2L 13 
A1A2L C26  C14 C 0 1 N N N N N N -2.744 -1.491 25.966 4.383  -3.920 -0.434 C26  A1A2L 14 
A1A2L C27  C15 C 0 1 N N N N N N -3.307 -0.915 27.261 5.087  -4.312 0.867  C27  A1A2L 15 
A1A2L C28  C16 C 0 1 N N N N N N -2.358 -1.148 28.431 5.059  -3.129 1.837  C28  A1A2L 16 
A1A2L C29  C17 C 0 1 N N N N N N -1.281 -2.154 28.067 3.608  -2.749 2.137  C29  A1A2L 17 
A1A2L C3   C18 C 0 1 N N N N N N 1.835  6.421  23.522 5.686  5.057  -0.818 C3   A1A2L 18 
A1A2L C30  C19 C 0 1 N N N N N N -0.435 -1.652 26.901 2.904  -2.357 0.836  C30  A1A2L 19 
A1A2L C31  C20 C 0 1 Y N N N N N -2.001 -0.254 22.673 0.254  -1.692 -0.820 C31  A1A2L 20 
A1A2L C32  C21 C 0 1 Y N N N N N -1.876 1.077  23.037 0.773  -0.420 -0.619 C32  A1A2L 21 
A1A2L C4   C22 C 0 1 N N N N N N -0.319 6.371  22.324 3.792  3.590  -0.468 C4   A1A2L 22 
A1A2L C5   C23 C 0 1 N N N N N N -1.709 5.767  22.358 2.308  3.574  -0.097 C5   A1A2L 23 
A1A2L C7   C24 C 0 1 N N N N N N -2.443 3.470  22.646 0.468  1.977  -0.048 C7   A1A2L 24 
A1A2L C8   C25 C 0 1 Y N N N N N -2.418 2.046  22.182 -0.078 0.621  -0.263 C8   A1A2L 25 
A1A2L C9   C26 C 0 1 Y N N N N N -3.048 1.675  20.980 -1.453 0.390  -0.114 C9   A1A2L 26 
A1A2L F15  F1  F 0 1 N N N N N N -6.211 0.504  15.579 -7.605 -0.409 0.922  F15  A1A2L 27 
A1A2L F18  F2  F 0 1 N N N N N N -6.135 1.699  20.111 -4.183 1.308  -1.868 F18  A1A2L 28 
A1A2L N2   N1  N 0 1 N N N N N N 0.709  5.566  23.054 4.335  4.938  -0.254 N2   A1A2L 29 
A1A2L N22  N2  N 0 1 Y N N N N N -1.942 -2.512 22.559 -0.217 -3.849 -1.222 N22  A1A2L 30 
A1A2L N23  N3  N 0 1 Y N N N N N -1.589 -1.406 23.289 0.809  -2.899 -1.167 N23  A1A2L 31 
A1A2L N6   N4  N 0 1 N N N N N N -1.737 4.367  21.954 1.766  2.230  -0.310 N6   A1A2L 32 
A1A2L O33  O1  O 0 1 N N N N N N -3.107 3.787  23.628 -0.253 2.864  0.365  O33  A1A2L 33 
A1A2L H1B  H1  H 0 1 N N N N N N -0.698 4.162  23.815 4.668  6.317  1.296  H1B  A1A2L 34 
A1A2L H1C  H2  H 0 1 N N N N N N 0.907  4.140  24.621 3.315  5.193  1.565  H1C  A1A2L 35 
A1A2L H1A  H3  H 0 1 N N N N N N -0.246 5.477  24.953 4.993  4.618  1.715  H1A  A1A2L 36 
A1A2L H10B H4  H 0 0 N N N N N N -4.190 3.423  20.531 -2.351 2.285  -0.511 H10B A1A2L 37 
A1A2L H10A H5  H 0 0 N N N N N N -2.636 3.287  19.641 -2.020 1.966  1.208  H10A A1A2L 38 
A1A2L H12  H6  H 0 1 N N N N N N -2.652 2.496  17.418 -3.553 0.694  2.548  H12  A1A2L 39 
A1A2L H13  H7  H 0 1 N N N N N N -3.833 1.516  15.486 -5.846 -0.154 2.834  H13  A1A2L 40 
A1A2L H16  H8  H 0 1 N N N N N N -7.222 0.713  17.966 -6.563 0.373  -1.341 H16  A1A2L 41 
A1A2L H19  H9  H 0 1 N N N N N N -3.663 0.042  19.729 -3.030 -1.022 -0.181 H19  A1A2L 42 
A1A2L H21  H10 H 0 1 N N N N N N -2.968 -2.695 20.713 -2.312 -3.786 -0.893 H21  A1A2L 43 
A1A2L H24A H11 H 0 0 N N N N N N -0.523 -2.682 24.527 2.686  -2.244 -1.838 H24A A1A2L 44 
A1A2L H24B H12 H 0 0 N N N N N N 0.227  -1.077 24.232 2.324  -3.957 -2.159 H24B A1A2L 45 
A1A2L H25  H13 H 0 1 N N N N N N -1.214 0.004  25.773 2.418  -4.390 0.314  H25  A1A2L 46 
A1A2L H26B H14 H 0 0 N N N N N N -3.339 -1.115 25.120 4.402  -4.762 -1.126 H26B A1A2L 47 
A1A2L H26A H15 H 0 0 N N N N N N -2.813 -2.588 26.004 4.896  -3.070 -0.883 H26A A1A2L 48 
A1A2L H27B H16 H 0 0 N N N N N N -3.461 0.167  27.135 4.573  -5.162 1.315  H27B A1A2L 49 
A1A2L H27A H17 H 0 0 N N N N N N -4.270 -1.399 27.479 6.120  -4.583 0.653  H27A A1A2L 50 
A1A2L H28B H18 H 0 0 N N N N N N -1.882 -0.194 28.703 5.561  -3.409 2.764  H28B A1A2L 51 
A1A2L H28A H19 H 0 0 N N N N N N -2.931 -1.530 29.289 5.573  -2.279 1.388  H28A A1A2L 52 
A1A2L H29A H20 H 0 0 N N N N N N -0.631 -2.316 28.939 3.095  -3.599 2.586  H29A A1A2L 53 
A1A2L H29B H21 H 0 0 N N N N N N -1.757 -3.104 27.783 3.589  -1.907 2.829  H29B A1A2L 54 
A1A2L H3A  H22 H 0 1 N N N N N N 2.245  6.986  22.672 6.345  4.334  -0.337 H3A  A1A2L 55 
A1A2L H3B  H23 H 0 1 N N N N N N 1.469  7.122  24.286 5.652  4.860  -1.889 H3B  A1A2L 56 
A1A2L H3C  H24 H 0 1 N N N N N N 2.623  5.786  23.954 6.065  6.065  -0.646 H3C  A1A2L 57 
A1A2L H30A H25 H 0 0 N N N N N N 0.232  -0.857 27.266 3.418  -1.507 0.387  H30A A1A2L 58 
A1A2L H30B H26 H 0 0 N N N N N N 0.167  -2.488 26.516 1.870  -2.086 1.050  H30B A1A2L 59 
A1A2L H32  H27 H 0 1 N N N N N N -1.376 1.359  23.952 1.831  -0.240 -0.738 H32  A1A2L 60 
A1A2L H4A  H28 H 0 1 N N N N N N -0.364 7.371  22.780 4.331  2.878  0.157  H4A  A1A2L 61 
A1A2L H4B  H29 H 0 1 N N N N N N -0.006 6.462  21.273 3.908  3.314  -1.516 H4B  A1A2L 62 
A1A2L H5B  H30 H 0 1 N N N N N N -2.098 5.843  23.384 2.192  3.850  0.951  H5B  A1A2L 63 
A1A2L H5A  H31 H 0 1 N N N N N N -2.356 6.340  21.678 1.769  4.286  -0.723 H5A  A1A2L 64 
A1A2L H6   H33 H 0 1 N N N N N N -1.221 4.075  21.149 2.341  1.521  -0.640 H6   A1A2L 65 
# 
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 
A1A2L C1  N2   SING N N 1  
A1A2L N2  C3   SING N N 2  
A1A2L N2  C4   SING N N 3  
A1A2L C4  C5   SING N N 4  
A1A2L C5  N6   SING N N 5  
A1A2L N6  C7   SING N N 6  
A1A2L C7  C8   SING N N 7  
A1A2L C8  C9   DOUB Y N 8  
A1A2L C9  C10  SING N N 9  
A1A2L C10 C11  SING N N 10 
A1A2L C11 C12  DOUB Y N 11 
A1A2L C12 C13  SING Y N 12 
A1A2L C13 C14  DOUB Y N 13 
A1A2L C14 F15  SING N N 14 
A1A2L C14 C16  SING Y N 15 
A1A2L C11 C17  SING Y N 16 
A1A2L C17 F18  SING N N 17 
A1A2L C9  C19  SING Y N 18 
A1A2L C19 C20  DOUB Y N 19 
A1A2L C20 C21  SING Y N 20 
A1A2L C21 N22  DOUB Y N 21 
A1A2L N22 N23  SING Y N 22 
A1A2L N23 C24  SING N N 23 
A1A2L C24 C25  SING N N 24 
A1A2L C25 C26  SING N N 25 
A1A2L C26 C27  SING N N 26 
A1A2L C27 C28  SING N N 27 
A1A2L C28 C29  SING N N 28 
A1A2L C29 C30  SING N N 29 
A1A2L C20 C31  SING Y N 30 
A1A2L C31 C32  DOUB Y N 31 
A1A2L C7  O33  DOUB N N 32 
A1A2L C32 C8   SING Y N 33 
A1A2L C17 C16  DOUB Y N 34 
A1A2L C31 N23  SING Y N 35 
A1A2L C30 C25  SING N N 36 
A1A2L C1  H1B  SING N N 37 
A1A2L C1  H1C  SING N N 38 
A1A2L C1  H1A  SING N N 39 
A1A2L C10 H10B SING N N 40 
A1A2L C10 H10A SING N N 41 
A1A2L C12 H12  SING N N 42 
A1A2L C13 H13  SING N N 43 
A1A2L C16 H16  SING N N 44 
A1A2L C19 H19  SING N N 45 
A1A2L C21 H21  SING N N 46 
A1A2L C24 H24A SING N N 47 
A1A2L C24 H24B SING N N 48 
A1A2L C25 H25  SING N N 49 
A1A2L C26 H26B SING N N 50 
A1A2L C26 H26A SING N N 51 
A1A2L C27 H27B SING N N 52 
A1A2L C27 H27A SING N N 53 
A1A2L C28 H28B SING N N 54 
A1A2L C28 H28A SING N N 55 
A1A2L C29 H29A SING N N 56 
A1A2L C29 H29B SING N N 57 
A1A2L C3  H3A  SING N N 58 
A1A2L C3  H3B  SING N N 59 
A1A2L C3  H3C  SING N N 60 
A1A2L C30 H30A SING N N 61 
A1A2L C30 H30B SING N N 62 
A1A2L C32 H32  SING N N 63 
A1A2L C4  H4A  SING N N 64 
A1A2L C4  H4B  SING N N 65 
A1A2L C5  H5B  SING N N 66 
A1A2L C5  H5A  SING N N 67 
A1A2L N6  H6   SING N N 68 
# 
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 
A1A2L SMILES           ACDLabs              12.01 "CN(C)CCNC(=O)c1cc2c(cc1Cc1ccc(F)cc1F)cnn2CC1CCCCC1"                                                                                                                        
A1A2L InChI            InChI                1.06  "InChI=1S/C26H32F2N4O/c1-31(2)11-10-29-26(33)23-15-25-21(16-30-32(25)17-18-6-4-3-5-7-18)13-20(23)12-19-8-9-22(27)14-24(19)28/h8-9,13-16,18H,3-7,10-12,17H2,1-2H3,(H,29,33)" 
A1A2L InChIKey         InChI                1.06  KRBANHWMWFMMPJ-UHFFFAOYSA-N                                                                                                                                                 
A1A2L SMILES_CANONICAL CACTVS               3.385 "CN(C)CCNC(=O)c1cc2n(CC3CCCCC3)ncc2cc1Cc4ccc(F)cc4F"                                                                                                                        
A1A2L SMILES           CACTVS               3.385 "CN(C)CCNC(=O)c1cc2n(CC3CCCCC3)ncc2cc1Cc4ccc(F)cc4F"                                                                                                                        
A1A2L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCNC(=O)c1cc2c(cc1Cc3ccc(cc3F)F)cnn2CC4CCCCC4"                                                                                                                        
A1A2L SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCNC(=O)c1cc2c(cc1Cc3ccc(cc3F)F)cnn2CC4CCCCC4"                                                                                                                        
# 
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 
A1A2L "SYSTEMATIC NAME" ACDLabs              12.01 "1-(cyclohexylmethyl)-5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-6-carboxamide"      
A1A2L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[[2,4-bis(fluoranyl)phenyl]methyl]-1-(cyclohexylmethyl)-~{N}-[2-(dimethylamino)ethyl]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 
A1A2L "Create component" 2024-08-19 RCSB 
A1A2L "Initial release"  2025-08-20 RCSB 
# 
