data_A1IQT
# 
_chem_comp.id                                    A1IQT 
_chem_comp.name                                  "2-[3-[2-[4-[[(5~{S})-1,3-bis(oxidanylidene)-2,7-diazaspiro[4.4]nonan-7-yl]sulfonylamino]piperidin-1-yl]ethylcarbamoyl]phenyl]-~{N}-cyclobutyl-imidazo[1,2-a]pyridine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 N8 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        676.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQT 
_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        9GY3 
_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 
A1IQT N1  N1  N 0 1 N N N N N N -14.833 -2.414 10.522 -9.310  0.068  -0.083 N1  A1IQT 1  
A1IQT N3  N2  N 0 1 N N N N N N -8.581  -4.316 9.628  -3.738  -2.214 -0.493 N3  A1IQT 2  
A1IQT C4  C1  C 0 1 N N N N N N -16.063 -0.595 11.254 -9.297  1.362  1.975  C4  A1IQT 3  
A1IQT C5  C2  C 0 1 N N N N N N -15.438 -1.174 10.006 -9.033  -0.031 1.359  C5  A1IQT 4  
A1IQT C6  C3  C 0 1 N N N N N N -11.353 -3.293 10.195 -6.473  -1.362 -0.861 C6  A1IQT 5  
A1IQT C7  C4  C 0 1 N N N N N N -10.142 -2.419 9.936  -5.287  -0.477 -1.258 C7  A1IQT 6  
A1IQT C8  C5  C 0 1 N N N N N N -9.172  -3.127 8.995  -4.094  -0.796 -0.354 C8  A1IQT 7  
A1IQT C10 C6  C 0 1 N N N N N N -6.314  -3.311 9.564  -1.330  -1.784 -0.376 C10 A1IQT 8  
A1IQT C13 C7  C 0 1 Y N N N N N -4.567  -6.766 6.484  2.253   -2.721 1.844  C13 A1IQT 9  
A1IQT C15 C8  C 0 1 Y N N N N N -5.493  -6.933 4.278  4.612   -2.462 2.162  C15 A1IQT 10 
A1IQT C17 C9  C 0 1 Y N N N N N -7.479  -5.599 3.609  5.970   -1.000 0.666  C17 A1IQT 11 
A1IQT C20 C10 C 0 1 Y N N N N N -10.720 -4.105 0.842  10.162  0.442  -0.119 C20 A1IQT 12 
A1IQT C21 C11 C 0 1 N N N N N N -11.857 -3.294 0.299  11.625  0.560  0.034  C21 A1IQT 13 
A1IQT C22 C12 C 0 1 N N N N N N -12.927 -1.122 0.107  13.772  1.516  -0.609 C22 A1IQT 14 
A1IQT C24 C13 C 0 1 N N N N N N -13.915 -0.301 1.766  15.380  2.847  -0.974 C24 A1IQT 15 
A1IQT C26 C14 C 0 1 Y N N N N N -10.205 -5.157 0.063  9.487   1.212  -1.100 C26 A1IQT 16 
A1IQT C28 C15 C 0 1 Y N N N N N -8.599  -5.675 1.770  7.434   0.210  -0.390 C28 A1IQT 17 
A1IQT C1  C16 C 0 1 N N N N N N -18.474 -1.084 13.352 -8.948  4.664  0.800  C1  A1IQT 18 
A1IQT C11 C17 C 0 1 N N N N N N -5.576  -5.220 8.200  1.067   -1.549 -0.008 C11 A1IQT 19 
A1IQT C12 C18 C 0 1 Y N N N N N -5.535  -5.825 6.827  2.302   -1.862 0.744  C12 A1IQT 20 
A1IQT C14 C19 C 0 1 Y N N N N N -4.548  -7.312 5.214  3.405   -3.013 2.546  C14 A1IQT 21 
A1IQT C16 C20 C 0 1 Y N N N N N -6.470  -5.994 4.599  4.673   -1.599 1.069  C16 A1IQT 22 
A1IQT C18 C21 C 0 1 Y N N N N N -8.403  -4.594 3.697  7.183   -1.283 1.214  C18 A1IQT 23 
A1IQT C19 C22 C 0 1 Y N N N N N -10.158 -3.855 2.088  9.458   -0.407 0.685  C19 A1IQT 24 
A1IQT C2  C23 C 0 1 N N N N N N -17.056 -1.583 13.408 -9.997  3.580  0.959  C2  A1IQT 25 
A1IQT C23 C24 C 0 1 N N N N N N -14.343 -1.308 0.687  14.489  1.987  -1.885 C23 A1IQT 26 
A1IQT C25 C25 C 0 1 N N N N N N -13.003 0.304  0.688  14.220  2.839  0.036  C25 A1IQT 27 
A1IQT C27 C26 C 0 1 Y N N N N N -9.162  -5.932 0.508  8.142   1.096  -1.233 C27 A1IQT 28 
A1IQT C29 C27 C 0 1 Y N N N N N -6.481  -5.450 5.878  3.517   -1.300 0.356  C29 A1IQT 29 
A1IQT C3  C28 C 0 1 N N S N N N -16.691 -1.816 11.934 -9.194  2.295  0.760  C3  A1IQT 30 
A1IQT C30 C29 C 0 1 N N N N N N -9.572  -5.016 10.460 -4.845  -3.083 -0.073 C30 A1IQT 31 
A1IQT C31 C30 C 0 1 N N N N N N -10.992 -4.749 9.974  -6.060  -2.833 -0.968 C31 A1IQT 32 
A1IQT C32 C31 C 0 1 N N N N N N -15.727 -2.966 11.567 -9.748  1.445  -0.390 C32 A1IQT 33 
A1IQT C33 C32 C 0 1 N N N N N N -18.062 -2.088 11.331 -7.788  2.750  0.510  C33 A1IQT 34 
A1IQT C9  C33 C 0 1 N N N N N N -7.374  -3.996 10.405 -2.512  -2.525 0.253  C9  A1IQT 35 
A1IQT N2  N3  N 0 1 N N N N N N -12.485 -2.920 9.328  -7.600  -1.102 -1.760 N2  A1IQT 36 
A1IQT N4  N4  N 0 1 N N N N N N -6.123  -4.004 8.300  -0.107  -2.094 0.369  N4  A1IQT 37 
A1IQT N5  N5  N 0 1 Y N N N N N -9.119  -4.634 2.526  8.109   -0.524 0.553  N5  A1IQT 38 
A1IQT N6  N6  N 0 1 N N N N N N -11.890 -1.986 0.607  12.320  1.399  -0.760 N6  A1IQT 39 
A1IQT N7  N7  N 0 1 Y N N N N N -7.604  -6.270 2.416  6.148   -0.091 -0.307 N7  A1IQT 40 
A1IQT N8  N8  N 0 1 N N N N N N -18.997 -1.487 12.146 -7.760  4.093  0.553  N8  A1IQT 41 
A1IQT O1  O1  O 0 1 N N N N N N -19.070 -0.454 14.207 -9.152  5.857  0.882  O1  A1IQT 42 
A1IQT O2  O2  O 0 1 N N N N N N -13.952 -4.705 10.172 -9.260  -2.372 -0.447 O2  A1IQT 43 
A1IQT O3  O3  O 0 1 N N N N N N -14.597 -3.319 8.247  -9.999  -0.835 -2.274 O3  A1IQT 44 
A1IQT O4  O4  O 0 1 N N N N N N -5.111  -5.817 9.170  1.111   -0.802 -0.965 O4  A1IQT 45 
A1IQT O5  O5  O 0 1 N N N N N N -12.707 -3.821 -0.418 12.203  -0.100 0.875  O5  A1IQT 46 
A1IQT O6  O6  O 0 1 N N N N N N -18.302 -2.713 10.316 -6.837  2.028  0.303  O6  A1IQT 47 
A1IQT S1  S1  S 0 1 N N N N N N -14.009 -3.421 9.547  -9.151  -1.161 -1.181 S1  A1IQT 48 
A1IQT H3  H2  H 0 1 N N N N N N -16.829 0.152  11.000 -10.293 1.407  2.416  H3  A1IQT 49 
A1IQT H4  H3  H 0 1 N N N N N N -15.300 -0.134 11.899 -8.536  1.607  2.716  H4  A1IQT 50 
A1IQT H5  H4  H 0 1 N N N N N N -16.197 -1.387 9.239  -9.695  -0.768 1.814  H5  A1IQT 51 
A1IQT H6  H5  H 0 1 N N N N N N -14.676 -0.499 9.589  -7.993  -0.315 1.518  H6  A1IQT 52 
A1IQT H8  H6  H 0 1 N N N N N N -11.653 -3.167 11.246 -6.765  -1.139 0.166  H8  A1IQT 53 
A1IQT H10 H7  H 0 1 N N N N N N -10.468 -1.474 9.478  -5.020  -0.672 -2.296 H10 A1IQT 54 
A1IQT H9  H8  H 0 1 N N N N N N -9.635  -2.209 10.889 -5.561  0.571  -1.143 H9  A1IQT 55 
A1IQT H11 H9  H 0 1 N N N N N N -9.714  -3.436 8.089  -4.358  -0.588 0.683  H11 A1IQT 56 
A1IQT H12 H10 H 0 1 N N N N N N -8.366  -2.430 8.721  -3.244  -0.178 -0.644 H12 A1IQT 57 
A1IQT H16 H11 H 0 1 N N N N N N -6.628  -2.276 9.363  -1.214  -2.099 -1.413 H16 A1IQT 58 
A1IQT H15 H12 H 0 1 N N N N N N -5.364  -3.305 10.118 -1.515  -0.710 -0.341 H15 A1IQT 59 
A1IQT H18 H13 H 0 1 N N N N N N -3.829  -7.070 7.212  1.312   -3.154 2.148  H18 A1IQT 60 
A1IQT H20 H14 H 0 1 N N N N N N -5.473  -7.369 3.290  5.510   -2.694 2.716  H20 A1IQT 61 
A1IQT H24 H15 H 0 1 N N N N N N -12.956 -1.097 -0.992 14.224  0.635  -0.154 H24 A1IQT 62 
A1IQT H27 H16 H 0 1 N N N N N N -14.715 0.364  2.124  16.271  2.329  -0.619 H27 A1IQT 63 
A1IQT H28 H17 H 0 1 N N N N N N -13.389 -0.739 2.627  15.598  3.835  -1.381 H28 A1IQT 64 
A1IQT H31 H18 H 0 1 N N N N N N -10.639 -5.360 -0.905 10.040  1.886  -1.738 H31 A1IQT 65 
A1IQT H19 H19 H 0 1 N N N N N N -3.792  -8.037 4.952  3.362   -3.674 3.398  H19 A1IQT 66 
A1IQT H21 H20 H 0 1 N N N N N N -8.541  -3.909 4.520  7.378   -1.976 2.019  H21 A1IQT 67 
A1IQT H22 H21 H 0 1 N N N N N N -10.537 -3.054 2.706  9.976   -0.991 1.431  H22 A1IQT 68 
A1IQT H2  H22 H 0 1 N N N N N N -16.394 -0.831 13.862 -10.435 3.610  1.957  H2  A1IQT 69 
A1IQT H1  H23 H 0 1 N N N N N N -16.993 -2.520 13.980 -10.769 3.675  0.196  H1  A1IQT 70 
A1IQT H25 H24 H 0 1 N N N N N N -15.161 -0.970 0.034  15.029  1.193  -2.401 H25 A1IQT 71 
A1IQT H26 H25 H 0 1 N N N N N N -14.564 -2.320 1.057  13.854  2.570  -2.553 H26 A1IQT 72 
A1IQT H29 H26 H 0 1 N N N N N N -13.485 1.047  0.035  13.512  3.655  -0.106 H29 A1IQT 73 
A1IQT H30 H27 H 0 1 N N N N N N -12.049 0.706  1.059  14.543  2.733  1.071  H30 A1IQT 74 
A1IQT H32 H28 H 0 1 N N N N N N -8.778  -6.732 -0.107 7.617   1.677  -1.976 H32 A1IQT 75 
A1IQT H33 H29 H 0 1 N N N N N N -7.237  -4.724 6.140  3.560   -0.635 -0.494 H33 A1IQT 76 
A1IQT H35 H30 H 0 1 N N N N N N -9.376  -6.098 10.417 -4.540  -4.126 -0.158 H35 A1IQT 77 
A1IQT H34 H31 H 0 1 N N N N N N -9.478  -4.667 11.499 -5.105  -2.864 0.963  H34 A1IQT 78 
A1IQT H37 H32 H 0 1 N N N N N N -11.059 -4.982 8.901  -6.886  -3.466 -0.645 H37 A1IQT 79 
A1IQT H36 H33 H 0 1 N N N N N N -11.693 -5.387 10.532 -5.805  -3.065 -2.002 H36 A1IQT 80 
A1IQT H38 H34 H 0 1 N N N N N N -16.288 -3.828 11.177 -9.330  1.773  -1.341 H38 A1IQT 81 
A1IQT H39 H35 H 0 1 N N N N N N -15.144 -3.275 12.447 -10.837 1.501  -0.413 H39 A1IQT 82 
A1IQT H13 H36 H 0 1 N N N N N N -7.653  -3.329 11.234 -2.628  -2.210 1.290  H13 A1IQT 83 
A1IQT H14 H37 H 0 1 N N N N N N -6.956  -4.929 10.810 -2.327  -3.599 0.219  H14 A1IQT 84 
A1IQT H7  H38 H 0 1 N N N N N N -12.232 -3.223 8.409  -7.438  -0.897 -2.694 H7  A1IQT 85 
A1IQT H17 H39 H 0 1 N N N N N N -6.416  -3.547 7.461  -0.142  -2.691 1.133  H17 A1IQT 86 
A1IQT H23 H40 H 0 1 N N N N N N -11.178 -1.605 1.197  11.858  1.926  -1.431 H23 A1IQT 87 
A1IQT H40 H41 H 0 1 N N N N N N -19.954 -1.358 11.888 -6.948  4.607  0.418  H40 A1IQT 88 
# 
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 
A1IQT O1  C1  DOUB N N 1  
A1IQT C1  C2  SING N N 2  
A1IQT C2  C3  SING N N 3  
A1IQT C3  C4  SING N N 4  
A1IQT C4  C5  SING N N 5  
A1IQT C5  N1  SING N N 6  
A1IQT N1  S1  SING N N 7  
A1IQT S1  O2  DOUB N N 8  
A1IQT S1  O3  DOUB N N 9  
A1IQT S1  N2  SING N N 10 
A1IQT N2  C6  SING N N 11 
A1IQT C6  C7  SING N N 12 
A1IQT C7  C8  SING N N 13 
A1IQT C8  N3  SING N N 14 
A1IQT N3  C9  SING N N 15 
A1IQT C9  C10 SING N N 16 
A1IQT C10 N4  SING N N 17 
A1IQT N4  C11 SING N N 18 
A1IQT C11 O4  DOUB N N 19 
A1IQT C11 C12 SING N N 20 
A1IQT C12 C13 DOUB Y N 21 
A1IQT C13 C14 SING Y N 22 
A1IQT C14 C15 DOUB Y N 23 
A1IQT C15 C16 SING Y N 24 
A1IQT C16 C17 SING N N 25 
A1IQT C17 C18 DOUB Y N 26 
A1IQT C18 N5  SING Y N 27 
A1IQT N5  C19 SING Y N 28 
A1IQT C19 C20 DOUB Y N 29 
A1IQT C20 C21 SING N N 30 
A1IQT C21 O5  DOUB N N 31 
A1IQT C21 N6  SING N N 32 
A1IQT N6  C22 SING N N 33 
A1IQT C22 C23 SING N N 34 
A1IQT C23 C24 SING N N 35 
A1IQT C24 C25 SING N N 36 
A1IQT C20 C26 SING Y N 37 
A1IQT C26 C27 DOUB Y N 38 
A1IQT C27 C28 SING Y N 39 
A1IQT C28 N7  DOUB Y N 40 
A1IQT C16 C29 DOUB Y N 41 
A1IQT N3  C30 SING N N 42 
A1IQT C30 C31 SING N N 43 
A1IQT N1  C32 SING N N 44 
A1IQT C3  C33 SING N N 45 
A1IQT C33 O6  DOUB N N 46 
A1IQT C33 N8  SING N N 47 
A1IQT C1  N8  SING N N 48 
A1IQT C3  C32 SING N N 49 
A1IQT C6  C31 SING N N 50 
A1IQT C12 C29 SING Y N 51 
A1IQT C17 N7  SING Y N 52 
A1IQT N5  C28 SING Y N 53 
A1IQT C22 C25 SING N N 54 
A1IQT C4  H3  SING N N 55 
A1IQT C4  H4  SING N N 56 
A1IQT C5  H5  SING N N 57 
A1IQT C5  H6  SING N N 58 
A1IQT C6  H8  SING N N 59 
A1IQT C7  H10 SING N N 60 
A1IQT C7  H9  SING N N 61 
A1IQT C8  H11 SING N N 62 
A1IQT C8  H12 SING N N 63 
A1IQT C10 H16 SING N N 64 
A1IQT C10 H15 SING N N 65 
A1IQT C13 H18 SING N N 66 
A1IQT C15 H20 SING N N 67 
A1IQT C22 H24 SING N N 68 
A1IQT C24 H27 SING N N 69 
A1IQT C24 H28 SING N N 70 
A1IQT C26 H31 SING N N 71 
A1IQT C14 H19 SING N N 72 
A1IQT C18 H21 SING N N 73 
A1IQT C19 H22 SING N N 74 
A1IQT C2  H2  SING N N 75 
A1IQT C2  H1  SING N N 76 
A1IQT C23 H25 SING N N 77 
A1IQT C23 H26 SING N N 78 
A1IQT C25 H29 SING N N 79 
A1IQT C25 H30 SING N N 80 
A1IQT C27 H32 SING N N 81 
A1IQT C29 H33 SING N N 82 
A1IQT C30 H35 SING N N 83 
A1IQT C30 H34 SING N N 84 
A1IQT C31 H37 SING N N 85 
A1IQT C31 H36 SING N N 86 
A1IQT C32 H38 SING N N 87 
A1IQT C32 H39 SING N N 88 
A1IQT C9  H13 SING N N 89 
A1IQT C9  H14 SING N N 90 
A1IQT N2  H7  SING N N 91 
A1IQT N4  H17 SING N N 92 
A1IQT N6  H23 SING N N 93 
A1IQT N8  H40 SING N N 94 
# 
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 
A1IQT InChI            InChI                1.06  "InChI=1S/C33H40N8O6S/c42-29-18-33(32(45)37-29)11-15-41(21-33)48(46,47)38-26-9-13-39(14-10-26)16-12-34-30(43)23-4-1-3-22(17-23)27-20-40-19-24(7-8-28(40)36-27)31(44)35-25-5-2-6-25/h1,3-4,7-8,17,19-20,25-26,38H,2,5-6,9-16,18,21H2,(H,34,43)(H,35,44)(H,37,42,45)/t33-/m0/s1" 
A1IQT InChIKey         InChI                1.06  OCUSWIZQDIUKKB-XIFFEERXSA-N                                                                                                                                                                                                                                                    
A1IQT SMILES_CANONICAL CACTVS               3.385 "O=C1C[C@]2(CCN(C2)[S](=O)(=O)NC3CCN(CCNC(=O)c4cccc(c4)c5cn6cc(ccc6n5)C(=O)NC7CCC7)CC3)C(=O)N1"                                                                                                                                                                                
A1IQT SMILES           CACTVS               3.385 "O=C1C[C]2(CCN(C2)[S](=O)(=O)NC3CCN(CCNC(=O)c4cccc(c4)c5cn6cc(ccc6n5)C(=O)NC7CCC7)CC3)C(=O)N1"                                                                                                                                                                                 
A1IQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)NCCN2CCC(CC2)NS(=O)(=O)N3CC[C@@]4(C3)CC(=O)NC4=O)c5cn6cc(ccc6n5)C(=O)NC7CCC7"                                                                                                                                                                                 
A1IQT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)NCCN2CCC(CC2)NS(=O)(=O)N3CCC4(C3)CC(=O)NC4=O)c5cn6cc(ccc6n5)C(=O)NC7CCC7"                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IQT 
_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-[3-[2-[4-[[(5~{S})-1,3-bis(oxidanylidene)-2,7-diazaspiro[4.4]nonan-7-yl]sulfonylamino]piperidin-1-yl]ethylcarbamoyl]phenyl]-~{N}-cyclobutyl-imidazo[1,2-a]pyridine-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 
A1IQT "Create component" 2024-10-02 PDBE 
A1IQT "Initial release"  2025-10-01 RCSB 
# 
