data_A1IJL
# 
_chem_comp.id                                    A1IJL 
_chem_comp.name                                  "2-methyl-~{N}-[(1~{S})-1-(1-methylpyrazol-3-yl)-2-oxidanyl-ethyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 F3 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        482.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJL 
_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        9GAX 
_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 
A1IJL C1  C1  C 0 1 N N S N N N 17.570 32.603 -3.269 -5.545 -0.552 -0.150 C1  A1IJL 1  
A1IJL C2  C2  C 0 1 N N N N N N 17.074 34.528 -4.716 -3.292 -1.474 -0.062 C2  A1IJL 2  
A1IJL C3  C3  C 0 1 N N N N N N 18.727 32.041 -4.094 -6.008 -0.795 -1.588 C3  A1IJL 3  
A1IJL N6  N1  N 0 1 Y N N N N N 15.740 40.977 -1.529 3.234  -4.558 0.235  N6  A1IJL 4  
A1IJL C7  C4  C 0 1 Y N N N N N 16.470 36.558 -6.024 -1.262 -0.029 -0.080 C7  A1IJL 5  
A1IJL C8  C5  C 0 1 Y N N N N N 16.646 36.775 -3.629 -0.998 -2.431 0.032  C8  A1IJL 6  
A1IJL C9  C6  C 0 1 Y N N N N N 14.217 31.050 -3.479 -7.368 2.072  1.686  C9  A1IJL 7  
A1IJL C10 C7  C 0 1 Y N N N N N 16.110 37.880 -6.169 0.093  0.132  -0.058 C10 A1IJL 8  
A1IJL C11 C8  C 0 1 Y N N N N N 16.290 38.119 -3.748 0.379  -2.265 0.062  C11 A1IJL 9  
A1IJL C12 C9  C 0 1 N N N N N N 14.741 28.861 -4.626 -7.095 4.194  0.375  C12 A1IJL 10 
A1IJL C13 C10 C 0 1 Y N N N N N 16.021 38.663 -5.024 0.934  -0.977 0.014  C13 A1IJL 11 
A1IJL C14 C11 C 0 1 Y N N N N N 16.111 39.189 -2.812 1.512  -3.213 0.132  C14 A1IJL 12 
A1IJL C15 C12 C 0 1 Y N N N N N 15.740 40.306 -3.539 2.688  -2.426 0.121  C15 A1IJL 13 
A1IJL C16 C13 C 0 1 Y N N N N N 16.108 39.665 -1.488 1.888  -4.520 0.197  C16 A1IJL 14 
A1IJL C19 C14 C 0 1 Y N N N N N 14.017 41.452 -5.795 4.014  0.257  1.113  C19 A1IJL 15 
A1IJL C20 C15 C 0 1 N N N N N N 15.620 41.892 -0.396 4.056  -5.769 0.308  C20 A1IJL 16 
A1IJL C21 C16 C 0 1 Y N N N N N 15.349 41.702 -8.198 4.159  1.861  -1.140 C21 A1IJL 17 
A1IJL C22 C17 C 0 1 Y N N N N N 13.461 42.199 -6.816 4.896  1.319  1.076  C22 A1IJL 18 
A1IJL C24 C18 C 0 1 N N N N N N 13.490 43.103 -9.126 5.929  3.282  -0.084 C24 A1IJL 19 
A1IJL C17 C19 C 0 1 Y N N N N N 15.263 40.877 -5.951 3.204  -0.010 0.017  C17 A1IJL 20 
A1IJL C18 C20 C 0 1 Y N N N N N 15.906 40.949 -7.173 3.279  0.797  -1.111 C18 A1IJL 21 
A1IJL C23 C21 C 0 1 Y N N N N N 14.126 42.328 -8.019 4.969  2.120  -0.049 C23 A1IJL 22 
A1IJL C4  C22 C 0 1 Y N N N N N 16.307 31.818 -3.459 -6.199 0.697  0.384  C4  A1IJL 23 
A1IJL C5  C23 C 0 1 Y N N N N N 16.750 35.993 -4.777 -1.825 -1.310 -0.038 C5  A1IJL 24 
A1IJL C6  C24 C 0 1 Y N N N N N 14.978 32.111 -3.091 -6.958 0.789  1.555  C6  A1IJL 25 
A1IJL F1  F1  F 0 1 N N N N N N 12.696 44.077 -8.699 5.294  4.426  0.411  F1  A1IJL 26 
A1IJL F2  F2  F 0 1 N N N N N N 14.378 43.653 -9.945 7.044  2.988  0.707  F2  A1IJL 27 
A1IJL F3  F3  F 0 1 N N N N N N 12.703 42.346 -9.890 6.338  3.508  -1.402 F3  A1IJL 28 
A1IJL N1  N2  N 0 1 N N N N N N 17.403 34.036 -3.520 -4.090 -0.389 -0.126 N1  A1IJL 29 
A1IJL N2  N3  N 0 1 Y N N N N N 16.364 30.620 -4.042 -6.162 1.880  -0.174 N2  A1IJL 30 
A1IJL N3  N4  N 0 1 Y N N N N N 15.069 30.164 -4.053 -6.890 2.766  0.632  N3  A1IJL 31 
A1IJL N4  N5  N 0 1 Y N N N N N 15.719 40.033 -4.886 2.313  -1.089 0.049  N4  A1IJL 32 
A1IJL N5  N6  N 0 1 Y N N N N N 15.501 41.417 -2.809 3.714  -3.244 0.186  N5  A1IJL 33 
A1IJL O1  O1  O 0 1 N N N N N N 16.892 33.804 -5.699 -3.780 -2.586 -0.025 O1  A1IJL 34 
A1IJL O2  O2  O 0 1 N N N N N N 19.918 32.767 -3.811 -5.744 0.368  -2.376 O2  A1IJL 35 
A1IJL H1  H1  H 0 1 N N N N N N 17.857 32.490 -2.213 -5.827 -1.403 0.471  H1  A1IJL 36 
A1IJL H2  H2  H 0 1 N N N N N N 18.490 32.131 -5.164 -5.468 -1.646 -2.004 H2  A1IJL 37 
A1IJL H3  H3  H 0 1 N N N N N N 18.876 30.981 -3.839 -7.077 -1.003 -1.596 H3  A1IJL 38 
A1IJL H4  H4  H 0 1 N N N N N N 16.538 35.937 -6.905 -1.904 0.837  -0.131 H4  A1IJL 39 
A1IJL H5  H5  H 0 1 N N N N N N 16.839 36.346 -2.657 -1.427 -3.422 0.062  H5  A1IJL 40 
A1IJL H6  H6  H 0 1 N N N N N N 13.150 30.937 -3.355 -7.973 2.469  2.487  H6  A1IJL 41 
A1IJL H7  H7  H 0 1 N N N N N N 15.903 38.296 -7.144 0.516  1.126  -0.091 H7  A1IJL 42 
A1IJL H8  H8  H 0 1 N N N N N N 15.658 28.384 -5.002 -7.998 4.330  -0.219 H8  A1IJL 43 
A1IJL H9  H9  H 0 1 N N N N N N 14.287 28.224 -3.852 -7.200 4.722  1.323  H9  A1IJL 44 
A1IJL H10 H10 H 0 1 N N N N N N 14.030 28.994 -5.455 -6.239 4.592  -0.169 H10 A1IJL 45 
A1IJL H11 H11 H 0 1 N N N N N N 16.352 39.096 -0.603 1.226  -5.373 0.216  H11 A1IJL 46 
A1IJL H12 H12 H 0 1 N N N N N N 13.475 41.317 -4.871 3.958  -0.369 1.992  H12 A1IJL 47 
A1IJL H13 H13 H 0 1 N N N N N N 15.330 42.889 -0.759 4.287  -6.112 -0.701 H13 A1IJL 48 
A1IJL H14 H14 H 0 1 N N N N N N 14.853 41.517 0.298  4.983  -5.548 0.837  H14 A1IJL 49 
A1IJL H15 H15 H 0 1 N N N N N N 16.586 41.958 0.126  3.510  -6.547 0.840  H15 A1IJL 50 
A1IJL H16 H16 H 0 1 N N N N N N 15.871 41.800 -9.138 4.215  2.491  -2.015 H16 A1IJL 51 
A1IJL H17 H17 H 0 1 N N N N N N 12.506 42.682 -6.673 5.530  1.523  1.926  H17 A1IJL 52 
A1IJL H18 H18 H 0 1 N N N N N N 16.836 40.423 -7.329 2.647  0.596  -1.963 H18 A1IJL 53 
A1IJL H19 H19 H 0 1 N N N N N N 14.630 33.006 -2.596 -7.179 -0.021 2.234  H19 A1IJL 54 
A1IJL H20 H20 H 0 1 N N N N N N 17.542 34.674 -2.762 -3.700 0.499  -0.155 H20 A1IJL 55 
A1IJL H21 H21 H 0 1 N N N N N N 20.634 32.414 -4.326 -6.012 0.285  -3.302 H21 A1IJL 56 
# 
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 
A1IJL F2  C24 SING N N 1  
A1IJL F3  C24 SING N N 2  
A1IJL C24 F1  SING N N 3  
A1IJL C24 C23 SING N N 4  
A1IJL C21 C23 DOUB Y N 5  
A1IJL C21 C18 SING Y N 6  
A1IJL C23 C22 SING Y N 7  
A1IJL C18 C17 DOUB Y N 8  
A1IJL C22 C19 DOUB Y N 9  
A1IJL C10 C7  DOUB Y N 10 
A1IJL C10 C13 SING Y N 11 
A1IJL C7  C5  SING Y N 12 
A1IJL C17 C19 SING Y N 13 
A1IJL C17 N4  SING N N 14 
A1IJL O1  C2  DOUB N N 15 
A1IJL C13 N4  SING Y N 16 
A1IJL C13 C11 DOUB Y N 17 
A1IJL N4  C15 SING Y N 18 
A1IJL C5  C2  SING N N 19 
A1IJL C5  C8  DOUB Y N 20 
A1IJL C2  N1  SING N N 21 
A1IJL C12 N3  SING N N 22 
A1IJL C3  O2  SING N N 23 
A1IJL C3  C1  SING N N 24 
A1IJL N3  N2  SING Y N 25 
A1IJL N3  C9  SING Y N 26 
A1IJL N2  C4  DOUB Y N 27 
A1IJL C11 C8  SING Y N 28 
A1IJL C11 C14 SING Y N 29 
A1IJL C15 C14 SING Y N 30 
A1IJL C15 N5  DOUB Y N 31 
A1IJL N1  C1  SING N N 32 
A1IJL C9  C6  DOUB Y N 33 
A1IJL C4  C1  SING N N 34 
A1IJL C4  C6  SING Y N 35 
A1IJL C14 C16 DOUB Y N 36 
A1IJL N5  N6  SING Y N 37 
A1IJL N6  C16 SING Y N 38 
A1IJL N6  C20 SING N N 39 
A1IJL C1  H1  SING N N 40 
A1IJL C3  H2  SING N N 41 
A1IJL C3  H3  SING N N 42 
A1IJL C7  H4  SING N N 43 
A1IJL C8  H5  SING N N 44 
A1IJL C9  H6  SING N N 45 
A1IJL C10 H7  SING N N 46 
A1IJL C12 H8  SING N N 47 
A1IJL C12 H9  SING N N 48 
A1IJL C12 H10 SING N N 49 
A1IJL C16 H11 SING N N 50 
A1IJL C19 H12 SING N N 51 
A1IJL C20 H13 SING N N 52 
A1IJL C20 H14 SING N N 53 
A1IJL C20 H15 SING N N 54 
A1IJL C21 H16 SING N N 55 
A1IJL C22 H17 SING N N 56 
A1IJL C18 H18 SING N N 57 
A1IJL C6  H19 SING N N 58 
A1IJL N1  H20 SING N N 59 
A1IJL O2  H21 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 
A1IJL InChI            InChI                1.06  "InChI=1S/C24H21F3N6O2/c1-31-10-9-19(29-31)20(13-34)28-23(35)14-3-8-21-17(11-14)18-12-32(2)30-22(18)33(21)16-6-4-15(5-7-16)24(25,26)27/h3-12,20,34H,13H2,1-2H3,(H,28,35)/t20-/m1/s1" 
A1IJL InChIKey         InChI                1.06  OQLMDCHCWZTHBV-HXUWFJFHSA-N                                                                                                                                                          
A1IJL SMILES_CANONICAL CACTVS               3.385 "Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3n(c4ccc(cc4)C(F)(F)F)c5nn(C)cc5c3c2"                                                                                                                
A1IJL SMILES           CACTVS               3.385 "Cn1ccc(n1)[CH](CO)NC(=O)c2ccc3n(c4ccc(cc4)C(F)(F)F)c5nn(C)cc5c3c2"                                                                                                                  
A1IJL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C"                                                                                                                
A1IJL SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)C(CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IJL 
_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        "2-methyl-~{N}-[(1~{S})-1-(1-methylpyrazol-3-yl)-2-oxidanyl-ethyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-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 
A1IJL "Create component" 2024-08-01 PDBE 
A1IJL "Initial release"  2025-01-22 RCSB 
# 
