data_A1IXF
# 
_chem_comp.id                                    A1IXF 
_chem_comp.name                                  "methyl 2,2,6,6-tetramethyl-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxidanylidene-ethyl]amino]oxane-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H26 N4 O4 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                        370.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IXF 
_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        9HT2 
_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 
A1IXF C13 C1  C 0 1 N N N N N N -8.759  -9.952  26.584 5.163  -1.241 -1.840 C13 A1IXF 1  
A1IXF C17 C2  C 0 1 N N N N N N -10.238 -6.555  21.218 -1.357 0.101  0.001  C17 A1IXF 2  
A1IXF C20 C3  C 0 1 Y N N N N N -10.246 -4.562  19.734 -3.711 -0.042 0.251  C20 A1IXF 3  
A1IXF C24 C4  C 0 1 N N N N N N -7.557  -2.354  17.978 -7.528 -0.699 -0.469 C24 A1IXF 4  
A1IXF C01 C5  C 0 1 N N N N N N -10.681 -4.232  23.329 1.502  4.302  -0.431 C01 A1IXF 5  
A1IXF C03 C6  C 0 1 N N N N N N -9.131  -5.854  24.097 2.276  2.129  0.169  C03 A1IXF 6  
A1IXF C05 C7  C 0 1 N N N N N N -9.968  -7.111  24.397 2.350  0.620  -0.012 C05 A1IXF 7  
A1IXF C06 C8  C 0 1 N N N N N N -11.170 -6.695  25.165 2.712  0.004  1.332  C06 A1IXF 8  
A1IXF C07 C9  C 0 1 N N N N N N -11.845 -7.760  26.057 3.097  -1.465 1.233  C07 A1IXF 9  
A1IXF C08 C10 C 0 1 N N N N N N -12.987 -8.424  25.288 1.839  -2.342 1.224  C08 A1IXF 10 
A1IXF C09 C11 C 0 1 N N N N N N -12.452 -7.052  27.280 3.881  -1.823 2.519  C09 A1IXF 11 
A1IXF C11 C12 C 0 1 N N N N N N -9.801  -9.235  25.734 3.792  -1.149 -1.128 C11 A1IXF 12 
A1IXF C12 C13 C 0 1 N N N N N N -10.263 -10.266 24.697 2.787  -1.910 -2.004 C12 A1IXF 13 
A1IXF C14 C14 C 0 1 N N N N N N -9.079  -8.015  25.167 3.416  0.324  -1.057 C14 A1IXF 14 
A1IXF C16 C15 C 0 1 N N N N N N -11.071 -7.500  22.078 0.003  0.445  0.553  C16 A1IXF 15 
A1IXF C23 C16 C 0 1 Y N N N N N -8.718  -3.126  18.583 -6.040 -0.498 -0.336 C23 A1IXF 16 
A1IXF N15 N1  N 0 1 N N N N N N -10.226 -7.985  23.154 1.028  0.168  -0.462 N15 A1IXF 17 
A1IXF N19 N2  N 0 1 N N N N N N -10.951 -5.526  20.536 -2.456 0.275  0.760  N19 A1IXF 18 
A1IXF N21 N3  N 0 1 Y N N N N N -10.946 -3.716  18.959 -3.949 -0.512 -0.936 N21 A1IXF 19 
A1IXF N22 N4  N 0 1 Y N N N N N -10.016 -2.844  18.247 -5.151 -0.748 -1.243 N22 A1IXF 20 
A1IXF O02 O1  O 0 1 N N N N N N -9.495  -4.930  23.126 1.525  2.869  -0.663 O02 A1IXF 21 
A1IXF O04 O2  O 0 1 N N N N N N -8.129  -5.635  24.692 2.894  2.662  1.060  O04 A1IXF 22 
A1IXF O10 O3  O 0 1 N N N N N N -10.920 -8.791  26.584 3.923  -1.756 0.133  O10 A1IXF 23 
A1IXF O18 O4  O 0 1 N N N N N N -9.058  -6.622  21.138 -1.461 -0.332 -1.127 O18 A1IXF 24 
A1IXF S25 S1  S 0 1 Y N N N N N -8.600  -4.351  19.671 -5.197 0.115  1.088  S25 A1IXF 25 
A1IXF H1  H1  H 0 1 N N N N N N -8.380  -9.266  27.356 5.445  -2.288 -1.952 H1  A1IXF 26 
A1IXF H2  H2  H 0 1 N N N N N N -9.218  -10.828 27.065 5.094  -0.777 -2.824 H2  A1IXF 27 
A1IXF H3  H3  H 0 1 N N N N N N -7.926  -10.280 25.944 5.917  -0.723 -1.247 H3  A1IXF 28 
A1IXF H4  H4  H 0 1 N N N N N N -7.944  -1.595  17.282 -7.984 0.212  -0.857 H4  A1IXF 29 
A1IXF H5  H5  H 0 1 N N N N N N -6.988  -1.860  18.779 -7.723 -1.523 -1.156 H5  A1IXF 30 
A1IXF H6  H6  H 0 1 N N N N N N -6.898  -3.048  17.435 -7.952 -0.931 0.507  H6  A1IXF 31 
A1IXF H7  H7  H 0 1 N N N N N N -10.847 -3.539  22.491 0.860  4.779  -1.171 H7  A1IXF 32 
A1IXF H8  H8  H 0 1 N N N N N N -11.519 -4.942  23.389 1.116  4.503  0.568  H8  A1IXF 33 
A1IXF H9  H9  H 0 1 N N N N N N -10.615 -3.663  24.268 2.513  4.700  -0.517 H9  A1IXF 34 
A1IXF H10 H10 H 0 1 N N N N N N -10.873 -5.859  25.816 3.548  0.565  1.771  H10 A1IXF 35 
A1IXF H11 H11 H 0 1 N N N N N N -11.921 -6.347  24.440 1.858  0.105  2.015  H11 A1IXF 36 
A1IXF H12 H12 H 0 1 N N N N N N -13.466 -9.182  25.925 1.279  -2.166 0.305  H12 A1IXF 37 
A1IXF H13 H13 H 0 1 N N N N N N -13.728 -7.663  25.003 2.127  -3.392 1.278  H13 A1IXF 38 
A1IXF H14 H14 H 0 1 N N N N N N -12.588 -8.905  24.383 1.215  -2.092 2.082  H14 A1IXF 39 
A1IXF H15 H15 H 0 1 N N N N N N -12.939 -7.794  27.930 3.249  -1.652 3.390  H15 A1IXF 40 
A1IXF H16 H16 H 0 1 N N N N N N -11.655 -6.541  27.840 4.176  -2.872 2.484  H16 A1IXF 41 
A1IXF H17 H17 H 0 1 N N N N N N -13.196 -6.314  26.945 4.772  -1.198 2.588  H17 A1IXF 42 
A1IXF H18 H18 H 0 1 N N N N N N -10.768 -11.099 25.207 1.855  -2.043 -1.455 H18 A1IXF 43 
A1IXF H19 H19 H 0 1 N N N N N N -10.961 -9.790  23.993 2.595  -1.342 -2.914 H19 A1IXF 44 
A1IXF H20 H20 H 0 1 N N N N N N -9.391  -10.648 24.146 3.198  -2.885 -2.264 H20 A1IXF 45 
A1IXF H21 H21 H 0 1 N N N N N N -8.275  -8.363  24.502 3.054  0.650  -2.042 H21 A1IXF 46 
A1IXF H22 H22 H 0 1 N N N N N N -8.644  -7.448  26.003 4.315  0.913  -0.830 H22 A1IXF 47 
A1IXF H23 H23 H 0 1 N N N N N N -11.935 -6.962  22.495 0.031  1.502  0.818  H23 A1IXF 48 
A1IXF H24 H24 H 0 1 N N N N N N -11.424 -8.346  21.470 0.198  -0.157 1.440  H24 A1IXF 49 
A1IXF H25 H25 H 0 1 N N N N N N -10.638 -8.835  23.482 1.044  -0.812 -0.702 H25 A1IXF 50 
A1IXF H27 H27 H 0 1 N N N N N N -11.946 -5.474  20.616 -2.373 0.622  1.662  H27 A1IXF 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 
A1IXF C24 C23 SING N N 1  
A1IXF N22 C23 DOUB Y N 2  
A1IXF N22 N21 SING Y N 3  
A1IXF C23 S25 SING Y N 4  
A1IXF N21 C20 DOUB Y N 5  
A1IXF S25 C20 SING Y N 6  
A1IXF C20 N19 SING N N 7  
A1IXF N19 C17 SING N N 8  
A1IXF O18 C17 DOUB N N 9  
A1IXF C17 C16 SING N N 10 
A1IXF C16 N15 SING N N 11 
A1IXF O02 C01 SING N N 12 
A1IXF O02 C03 SING N N 13 
A1IXF N15 C05 SING N N 14 
A1IXF C03 C05 SING N N 15 
A1IXF C03 O04 DOUB N N 16 
A1IXF C05 C06 SING N N 17 
A1IXF C05 C14 SING N N 18 
A1IXF C12 C11 SING N N 19 
A1IXF C06 C07 SING N N 20 
A1IXF C14 C11 SING N N 21 
A1IXF C08 C07 SING N N 22 
A1IXF C11 O10 SING N N 23 
A1IXF C11 C13 SING N N 24 
A1IXF C07 O10 SING N N 25 
A1IXF C07 C09 SING N N 26 
A1IXF C13 H1  SING N N 27 
A1IXF C13 H2  SING N N 28 
A1IXF C13 H3  SING N N 29 
A1IXF C24 H4  SING N N 30 
A1IXF C24 H5  SING N N 31 
A1IXF C24 H6  SING N N 32 
A1IXF C01 H7  SING N N 33 
A1IXF C01 H8  SING N N 34 
A1IXF C01 H9  SING N N 35 
A1IXF C06 H10 SING N N 36 
A1IXF C06 H11 SING N N 37 
A1IXF C08 H12 SING N N 38 
A1IXF C08 H13 SING N N 39 
A1IXF C08 H14 SING N N 40 
A1IXF C09 H15 SING N N 41 
A1IXF C09 H16 SING N N 42 
A1IXF C09 H17 SING N N 43 
A1IXF C12 H18 SING N N 44 
A1IXF C12 H19 SING N N 45 
A1IXF C12 H20 SING N N 46 
A1IXF C14 H21 SING N N 47 
A1IXF C14 H22 SING N N 48 
A1IXF C16 H23 SING N N 49 
A1IXF C16 H24 SING N N 50 
A1IXF N15 H25 SING N N 51 
A1IXF N19 H27 SING N N 52 
# 
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 
A1IXF InChI            InChI                1.06  "InChI=1S/C16H26N4O4S/c1-10-19-20-13(25-10)18-11(21)7-17-16(12(22)23-6)8-14(2,3)24-15(4,5)9-16/h17H,7-9H2,1-6H3,(H,18,20,21)" 
A1IXF InChIKey         InChI                1.06  CPUHENVWIHLLEI-UHFFFAOYSA-N                                                                                                   
A1IXF SMILES_CANONICAL CACTVS               3.385 "COC(=O)C1(CC(C)(C)OC(C)(C)C1)NCC(=O)Nc2sc(C)nn2"                                                                             
A1IXF SMILES           CACTVS               3.385 "COC(=O)C1(CC(C)(C)OC(C)(C)C1)NCC(=O)Nc2sc(C)nn2"                                                                             
A1IXF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc(s1)NC(=O)CNC2(CC(OC(C2)(C)C)(C)C)C(=O)OC"                                                                             
A1IXF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc(s1)NC(=O)CNC2(CC(OC(C2)(C)C)(C)C)C(=O)OC"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IXF 
_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        "methyl 2,2,6,6-tetramethyl-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxidanylidene-ethyl]amino]oxane-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IXF "Create component" 2024-12-19 PDBE 
A1IXF "Initial release"  2025-08-13 RCSB 
# 
