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 #