data_A1IXE
# 
_chem_comp.id                                    A1IXE 
_chem_comp.name                                  "1-(2,8-dioxa-5-azaspiro[3.6]decan-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        388.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IXE 
_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        9HT1 
_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 
A1IXE C15 C1  C 0 1 N N N N N N 27.331 3.017  14.790 4.836  1.051  -1.423 C15 A1IXE 1  
A1IXE C17 C2  C 0 1 N N N N N N 27.673 4.839  13.434 4.061  2.338  0.657  C17 A1IXE 2  
A1IXE C21 C3  C 0 1 Y N N N N N 25.720 10.049 19.470 -3.941 -0.052 -0.006 C21 A1IXE 3  
A1IXE C22 C4  C 0 1 Y N N N N N 26.188 11.282 19.959 -3.976 0.956  0.948  C22 A1IXE 4  
A1IXE C24 C5  C 0 1 Y N N N N N 26.573 10.317 22.122 -5.549 2.167  -0.390 C24 A1IXE 5  
A1IXE C26 C6  C 0 1 Y N N N N N 26.105 9.091  21.646 -5.517 1.165  -1.343 C26 A1IXE 6  
A1IXE C01 C7  C 0 1 N N N N N N 23.495 11.806 18.093 -4.944 -2.973 0.377  C01 A1IXE 7  
A1IXE C02 C8  C 0 1 Y N N N N N 24.373 10.739 17.451 -3.523 -2.472 0.357  C02 A1IXE 8  
A1IXE C05 C9  C 0 1 Y N N N N N 25.841 9.193  17.130 -1.755 -1.200 0.234  C05 A1IXE 9  
A1IXE C07 C10 C 0 1 N N N N N N 27.429 6.923  15.993 0.926  -0.649 0.243  C07 A1IXE 10 
A1IXE C08 C11 C 0 1 N N N N N N 28.521 5.841  16.311 2.034  0.367  0.136  C08 A1IXE 11 
A1IXE C11 C12 C 0 1 N N N N N N 30.087 3.892  16.383 3.603  -1.455 0.526  C11 A1IXE 12 
A1IXE C12 C13 C 0 1 N N N N N N 30.077 2.355  16.452 4.801  -1.940 -0.326 C12 A1IXE 13 
A1IXE C14 C14 C 0 1 N N N N N N 27.874 1.881  15.656 5.538  -0.212 -1.749 C14 A1IXE 14 
A1IXE C16 C15 C 0 1 N N N N N N 28.440 4.021  14.386 4.354  0.961  0.049  C16 A1IXE 15 
A1IXE C19 C16 C 0 1 N N N N N N 29.001 3.289  13.233 5.520  0.876  1.042  C19 A1IXE 16 
A1IXE C23 C17 C 0 1 Y N N N N N 26.631 11.406 21.267 -4.780 2.062  0.754  C23 A1IXE 17 
A1IXE C25 C18 C 0 1 N N N N N N 27.054 10.499 23.569 -6.426 3.375  -0.599 C25 A1IXE 18 
A1IXE C27 C19 C 0 1 Y N N N N N 25.680 8.934  20.318 -4.715 0.057  -1.154 C27 A1IXE 19 
A1IXE N03 N1  N 0 1 Y N N N N N 24.328 10.363 16.145 -2.447 -3.194 0.495  N03 A1IXE 20 
A1IXE N04 N2  N 0 1 Y N N N N N 25.298 9.408  15.956 -1.402 -2.450 0.424  N04 A1IXE 21 
A1IXE N10 N3  N 0 1 N N N N N N 28.994 4.569  15.638 3.319  -0.025 0.233  N10 A1IXE 22 
A1IXE N20 N4  N 0 1 Y N N N N N 25.303 9.997  18.081 -3.122 -1.173 0.186  N20 A1IXE 23 
A1IXE O09 O1  O 0 1 N N N N N N 29.051 6.075  17.330 1.768  1.537  -0.039 O09 A1IXE 24 
A1IXE O13 O2  O 0 1 N N N N N N 29.258 1.693  15.524 4.726  -1.371 -1.607 O13 A1IXE 25 
A1IXE O18 O3  O 0 1 N N N N N N 28.440 4.287  12.323 4.784  1.853  1.808  O18 A1IXE 26 
A1IXE S06 S1  S 0 1 N N N N N N 27.153 7.992  17.501 -0.673 0.182  0.074  S06 A1IXE 27 
A1IXE H1  H1  H 0 1 N N N N N N 26.555 3.554  15.355 5.519  1.893  -1.537 H1  A1IXE 28 
A1IXE H2  H2  H 0 1 N N N N N N 26.891 2.589  13.878 3.979  1.178  -2.085 H2  A1IXE 29 
A1IXE H3  H3  H 0 1 N N N N N N 27.801 5.923  13.571 4.554  3.162  0.141  H3  A1IXE 30 
A1IXE H4  H4  H 0 1 N N N N N N 26.600 4.598  13.400 3.003  2.523  0.842  H4  A1IXE 31 
A1IXE H5  H5  H 0 1 N N N N N N 26.202 12.143 19.307 -3.376 0.874  1.842  H5  A1IXE 32 
A1IXE H6  H6  H 0 1 N N N N N N 26.069 8.244  22.315 -6.119 1.250  -2.235 H6  A1IXE 33 
A1IXE H7  H7  H 0 1 N N N N N N 22.817 12.227 17.336 -5.249 -3.240 -0.635 H7  A1IXE 34 
A1IXE H8  H8  H 0 1 N N N N N N 22.905 11.355 18.904 -5.011 -3.850 1.020  H8  A1IXE 35 
A1IXE H9  H9  H 0 1 N N N N N N 24.130 12.606 18.502 -5.599 -2.191 0.760  H9  A1IXE 36 
A1IXE H10 H10 H 0 1 N N N N N N 27.768 7.551  15.156 1.035  -1.391 -0.547 H10 A1IXE 37 
A1IXE H11 H11 H 0 1 N N N N N N 26.487 6.424  15.720 0.978  -1.142 1.214  H11 A1IXE 38 
A1IXE H12 H12 H 0 1 N N N N N N 31.036 4.191  15.913 2.724  -2.055 0.289  H12 A1IXE 39 
A1IXE H13 H13 H 0 1 N N N N N N 30.056 4.265  17.417 3.843  -1.567 1.583  H13 A1IXE 40 
A1IXE H14 H14 H 0 1 N N N N N N 29.741 2.068  17.459 5.733  -1.638 0.152  H14 A1IXE 41 
A1IXE H15 H15 H 0 1 N N N N N N 31.109 2.006  16.296 4.771  -3.027 -0.409 H15 A1IXE 42 
A1IXE H16 H16 H 0 1 N N N N N N 27.652 2.108  16.709 5.891  -0.158 -2.779 H16 A1IXE 43 
A1IXE H17 H17 H 0 1 N N N N N N 27.366 0.949  15.367 6.401  -0.311 -1.091 H17 A1IXE 44 
A1IXE H18 H18 H 0 1 N N N N N N 28.589 2.278  13.100 5.612  -0.092 1.534  H18 A1IXE 45 
A1IXE H19 H19 H 0 1 N N N N N N 30.100 3.241  13.224 6.466  1.245  0.645  H19 A1IXE 46 
A1IXE H20 H20 H 0 1 N N N N N N 27.021 12.350 21.619 -4.808 2.846  1.497  H20 A1IXE 47 
A1IXE H21 H21 H 0 1 N N N N N N 26.208 10.808 24.201 -7.411 3.187  -0.172 H21 A1IXE 48 
A1IXE H22 H22 H 0 1 N N N N N N 27.462 9.548  23.942 -5.976 4.239  -0.109 H22 A1IXE 49 
A1IXE H23 H23 H 0 1 N N N N N N 27.837 11.271 23.601 -6.524 3.573  -1.666 H23 A1IXE 50 
A1IXE H24 H24 H 0 1 N N N N N N 25.331 7.977  19.958 -4.689 -0.725 -1.898 H24 A1IXE 51 
# 
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 
A1IXE O18 C19 SING N N 1  
A1IXE O18 C17 SING N N 2  
A1IXE C19 C16 SING N N 3  
A1IXE C17 C16 SING N N 4  
A1IXE C16 C15 SING N N 5  
A1IXE C16 N10 SING N N 6  
A1IXE C15 C14 SING N N 7  
A1IXE O13 C14 SING N N 8  
A1IXE O13 C12 SING N N 9  
A1IXE N10 C08 SING N N 10 
A1IXE N10 C11 SING N N 11 
A1IXE N04 N03 SING Y N 12 
A1IXE N04 C05 DOUB Y N 13 
A1IXE C07 C08 SING N N 14 
A1IXE C07 S06 SING N N 15 
A1IXE N03 C02 DOUB Y N 16 
A1IXE C08 O09 DOUB N N 17 
A1IXE C11 C12 SING N N 18 
A1IXE C05 S06 SING N N 19 
A1IXE C05 N20 SING Y N 20 
A1IXE C02 N20 SING Y N 21 
A1IXE C02 C01 SING N N 22 
A1IXE N20 C21 SING N N 23 
A1IXE C21 C22 DOUB Y N 24 
A1IXE C21 C27 SING Y N 25 
A1IXE C22 C23 SING Y N 26 
A1IXE C27 C26 DOUB Y N 27 
A1IXE C23 C24 DOUB Y N 28 
A1IXE C26 C24 SING Y N 29 
A1IXE C24 C25 SING N N 30 
A1IXE C15 H1  SING N N 31 
A1IXE C15 H2  SING N N 32 
A1IXE C17 H3  SING N N 33 
A1IXE C17 H4  SING N N 34 
A1IXE C22 H5  SING N N 35 
A1IXE C26 H6  SING N N 36 
A1IXE C01 H7  SING N N 37 
A1IXE C01 H8  SING N N 38 
A1IXE C01 H9  SING N N 39 
A1IXE C07 H10 SING N N 40 
A1IXE C07 H11 SING N N 41 
A1IXE C11 H12 SING N N 42 
A1IXE C11 H13 SING N N 43 
A1IXE C12 H14 SING N N 44 
A1IXE C12 H15 SING N N 45 
A1IXE C14 H16 SING N N 46 
A1IXE C14 H17 SING N N 47 
A1IXE C19 H18 SING N N 48 
A1IXE C19 H19 SING N N 49 
A1IXE C23 H20 SING N N 50 
A1IXE C25 H21 SING N N 51 
A1IXE C25 H22 SING N N 52 
A1IXE C25 H23 SING N N 53 
A1IXE C27 H24 SING N N 54 
# 
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 
A1IXE InChI            InChI                1.06  "InChI=1S/C19H24N4O3S/c1-14-3-5-16(6-4-14)23-15(2)20-21-18(23)27-11-17(24)22-8-10-25-9-7-19(22)12-26-13-19/h3-6H,7-13H2,1-2H3" 
A1IXE InChIKey         InChI                1.06  KUDKRWGVGOOBNR-UHFFFAOYSA-N                                                                                                    
A1IXE SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)n2c(C)nnc2SCC(=O)N3CCOCCC34COC4"                                                                                   
A1IXE SMILES           CACTVS               3.385 "Cc1ccc(cc1)n2c(C)nnc2SCC(=O)N3CCOCCC34COC4"                                                                                   
A1IXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)n2c(nnc2SCC(=O)N3CCOCCC34COC4)C"                                                                                   
A1IXE SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)n2c(nnc2SCC(=O)N3CCOCCC34COC4)C"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IXE 
_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        "1-(2,8-dioxa-5-azaspiro[3.6]decan-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IXE "Create component" 2024-12-19 PDBE 
A1IXE "Initial release"  2025-08-13 RCSB 
# 
