data_A1IK3
# 
_chem_comp.id                                    A1IK3 
_chem_comp.name                                  "12-(1-aza-5-azanidaspiro[4.5]decan-8-yl)-18-[(1-chloro-3-hydroxy-1,2,3-benzothiadiazol-5-yl)-lambda4-sulfanylidene]-4-hydroxy-3,3-dioxo-3lambda6-thia-1,4,12,17-tetraza-2lambda6-thia-6,10,19-triaza-3" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H41 Cl N6 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        713.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IK3 
_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        9GGY 
_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 
A1IK3 CBV  C1  C  0 1 N N N N N N -5.742  38.605 11.701 5.990  5.092  0.269  CBV  A1IK3 1  
A1IK3 CBU  C2  C  0 1 N N N N N N -6.221  38.852 10.315 7.393  4.516  0.568  CBU  A1IK3 2  
A1IK3 CBT  C3  C  0 1 N N N N N N -6.661  37.553 9.686  7.075  3.172  1.270  CBT  A1IK3 3  
A1IK3 NBS  N1  N  0 1 N N N N N N -6.127  36.530 10.635 5.878  2.681  0.539  NBS  A1IK3 4  
A1IK3 CBL  C4  C  0 1 N N N N N N -6.189  37.138 11.997 5.049  3.875  0.279  CBL  A1IK3 5  
A1IK3 CBM  C5  C  0 1 N N N N N N -7.579  37.143 12.639 4.359  3.742  -1.077 CBM  A1IK3 6  
A1IK3 CBN  C6  C  0 1 N N N N N N -7.953  35.720 13.108 3.433  2.524  -1.061 CBN  A1IK3 7  
A1IK3 CBK  C7  C  0 1 N N N N N N -5.186  36.579 13.007 4.010  4.034  1.387  CBK  A1IK3 8  
A1IK3 CBJ  C8  C  0 1 N N N N N N -5.528  35.162 13.417 3.084  2.815  1.397  CBJ  A1IK3 9  
A1IK3 CBI  C9  C  0 1 N N N N N N -6.867  35.154 14.088 2.385  2.695  0.041  CBI  A1IK3 10 
A1IK3 NAY  N2  N  0 1 N N N N N N -7.239  33.779 14.645 1.492  1.530  0.053  NAY  A1IK3 11 
A1IK3 CAJ  C10 C  0 1 N N N N N N -8.113  33.702 15.688 2.038  0.306  0.275  CAJ  A1IK3 12 
A1IK3 OAI  O1  O  0 1 N N N N N N -8.548  34.768 16.193 3.258  0.267  0.320  OAI  A1IK3 13 
A1IK3 CAX  C11 C  0 1 N N N N N N -6.774  32.475 13.980 0.047  1.653  -0.159 CAX  A1IK3 14 
A1IK3 CAW  C12 C  0 1 N N N N N N -7.639  32.336 12.687 -0.322 2.767  -1.133 CAW  A1IK3 15 
A1IK3 CAV  C13 C  0 1 N N N N N N -8.790  31.390 12.914 -1.741 3.260  -0.821 CAV  A1IK3 16 
A1IK3 CAU  C14 C  0 1 N N N N N N -9.589  31.439 11.618 -2.744 2.118  -0.978 CAU  A1IK3 17 
A1IK3 CAT  C15 C  0 1 N N N N N N -10.909 30.706 11.674 -3.714 2.122  0.206  CAT  A1IK3 18 
A1IK3 NAS  N3  N  0 1 N N N N N N -10.852 29.360 12.378 -4.610 0.966  0.117  NAS  A1IK3 19 
A1IK3 CAF  C16 C  0 1 Y N N N N N -10.361 28.160 11.838 -5.898 1.065  -0.372 CAF  A1IK3 20 
A1IK3 CAE  C17 C  0 1 Y N N N N N -9.804  27.890 10.614 -6.634 2.154  -0.866 CAE  A1IK3 21 
A1IK3 OAH  O2  O  0 1 N N N N N N -9.692  28.901 9.723  -6.075 3.391  -0.952 OAH  A1IK3 22 
A1IK3 CAD  C18 C  0 1 Y N N N N N -9.340  26.616 10.256 -7.944 1.986  -1.272 CAD  A1IK3 23 
A1IK3 CAC  C19 C  0 1 Y N N N N N -9.476  25.580 11.182 -8.552 0.743  -1.218 CAC  A1IK3 24 
A1IK3 CAB  C20 C  0 1 Y N N N N N -10.064 25.879 12.421 -7.829 -0.346 -0.753 CAB  A1IK3 25 
A1IK3 CLAA CL1 CL 0 0 N N N N N N -10.293 24.690 13.623 -8.566 -1.916 -0.686 CLAA A1IK3 26 
A1IK3 CAG  C21 C  0 1 Y N N N N N -10.488 27.135 12.723 -6.531 -0.177 -0.348 CAG  A1IK3 27 
A1IK3 SBQ  S1  S  0 1 N N N N N N -11.185 27.700 14.200 -5.300 -1.300 0.271  SBQ  A1IK3 28 
A1IK3 CAR  C22 C  0 1 N N N N N N -11.346 29.243 13.647 -4.182 -0.229 0.537  CAR  A1IK3 29 
A1IK3 NAQ  N4  N  0 1 N N N N N N -11.883 30.316 14.235 -2.987 -0.460 1.110  NAQ  A1IK3 30 
A1IK3 SAP  S2  S  0 1 N N N N N N -12.016 30.349 15.888 -2.485 -2.001 1.462  SAP  A1IK3 31 
A1IK3 OBO  O3  O  0 1 N N N N N N -12.373 28.988 16.447 -3.151 -2.870 0.559  OBO  A1IK3 32 
A1IK3 OBP  O4  O  0 1 N N N N N N -13.072 31.403 16.236 -2.552 -2.135 2.874  OBP  A1IK3 33 
A1IK3 CAO  C23 C  0 1 Y N N N N N -10.425 30.892 16.394 -0.772 -2.066 1.036  CAO  A1IK3 34 
A1IK3 CAN  C24 C  0 1 Y N N N N N -9.657  30.078 17.215 -0.125 -3.269 0.849  CAN  A1IK3 35 
A1IK3 NAM  N5  N  0 1 Y N N N N N -8.353  30.470 17.519 1.150  -3.297 0.518  NAM  A1IK3 36 
A1IK3 CAZ  C25 C  0 1 Y N N N N N -9.888  32.085 15.893 -0.068 -0.883 0.893  CAZ  A1IK3 37 
A1IK3 CAK  C26 C  0 1 Y N N N N N -8.578  32.476 16.211 1.275  -0.923 0.505  CAK  A1IK3 38 
A1IK3 CAL  C27 C  0 1 Y N N N N N -7.838  31.625 17.065 1.863  -2.194 0.335  CAL  A1IK3 39 
A1IK3 NBA  N6  N  0 1 N N N N N N -6.583  31.942 17.362 3.190  -2.324 -0.033 NBA  A1IK3 40 
A1IK3 CBB  C28 C  0 1 N N N N N N -5.715  31.011 18.147 3.776  -3.656 -0.202 CBB  A1IK3 41 
A1IK3 CBC  C29 C  0 1 Y N N N N N -5.805  31.440 19.621 5.223  -3.521 -0.602 CBC  A1IK3 42 
A1IK3 CBD  C30 C  0 1 Y N N N N N -5.462  30.574 20.662 5.565  -3.448 -1.940 CBD  A1IK3 43 
A1IK3 CBE  C31 C  0 1 Y N N N N N -5.555  31.048 21.988 6.890  -3.324 -2.309 CBE  A1IK3 44 
A1IK3 CBF  C32 C  0 1 Y N N N N N -5.986  32.358 22.246 7.878  -3.273 -1.336 CBF  A1IK3 45 
A1IK3 OBR  O5  O  0 1 N N N N N N -6.111  32.856 23.489 9.183  -3.151 -1.697 OBR  A1IK3 46 
A1IK3 CBG  C33 C  0 1 Y N N N N N -6.347  33.212 21.226 7.532  -3.346 0.005  CBG  A1IK3 47 
A1IK3 CBH  C34 C  0 1 Y N N N N N -6.237  32.752 19.927 6.205  -3.465 0.369  CBH  A1IK3 48 
A1IK3 H1   H1  H  0 1 N N N N N N -4.648  38.700 11.760 5.699  5.802  1.043  H1   A1IK3 49 
A1IK3 H2   H2  H  0 1 N N N N N N -6.209  39.307 12.408 5.976  5.573  -0.709 H2   A1IK3 50 
A1IK3 H3   H3  H  0 1 N N N N N N -5.406  39.288 9.719  7.946  4.348  -0.356 H3   A1IK3 51 
A1IK3 H4   H4  H  0 1 N N N N N N -7.070  39.551 10.341 7.949  5.179  1.232  H4   A1IK3 52 
A1IK3 H5   H5  H  0 1 N N N N N N -7.757  37.497 9.618  7.905  2.474  1.160  H5   A1IK3 53 
A1IK3 H6   H6  H  0 1 N N N N N N -6.225  37.430 8.684  6.844  3.333  2.323  H6   A1IK3 54 
A1IK3 H7   H7  H  0 1 N N N N N N -6.687  35.702 10.601 6.141  2.230  -0.324 H7   A1IK3 55 
A1IK3 H9   H9  H  0 1 N N N N N N -7.578  37.822 13.504 3.775  4.640  -1.277 H9   A1IK3 56 
A1IK3 H10  H10 H  0 1 N N N N N N -8.319  37.489 11.902 5.111  3.617  -1.856 H10  A1IK3 57 
A1IK3 H11  H11 H  0 1 N N N N N N -8.923  35.754 13.625 2.934  2.434  -2.025 H11  A1IK3 58 
A1IK3 H12  H12 H  0 1 N N N N N N -8.028  35.059 12.232 4.018  1.625  -0.869 H12  A1IK3 59 
A1IK3 H13  H13 H  0 1 N N N N N N -4.184  36.586 12.554 4.514  4.115  2.350  H13  A1IK3 60 
A1IK3 H14  H14 H  0 1 N N N N N N -5.188  37.219 13.902 3.422  4.935  1.208  H14  A1IK3 61 
A1IK3 H15  H15 H  0 1 N N N N N N -5.559  34.518 12.526 3.670  1.915  1.585  H15  A1IK3 62 
A1IK3 H16  H16 H  0 1 N N N N N N -4.765  34.786 14.114 2.337  2.932  2.182  H16  A1IK3 63 
A1IK3 H17  H17 H  0 1 N N N N N N -6.816  35.848 14.940 1.803  3.597  -0.148 H17  A1IK3 64 
A1IK3 H18  H18 H  0 1 N N N N N N -6.944  31.620 14.650 -0.334 0.709  -0.570 H18  A1IK3 65 
A1IK3 H19  H19 H  0 1 N N N N N N -5.706  32.534 13.724 -0.446 1.837  0.799  H19  A1IK3 66 
A1IK3 H20  H20 H  0 1 N N N N N N -7.010  31.950 11.872 0.354  3.613  -1.057 H20  A1IK3 67 
A1IK3 H21  H21 H  0 1 N N N N N N -8.034  33.324 12.409 -0.302 2.379  -2.154 H21  A1IK3 68 
A1IK3 H22  H22 H  0 1 N N N N N N -9.405  31.724 13.762 -1.772 3.631  0.204  H22  A1IK3 69 
A1IK3 H23  H23 H  0 1 N N N N N N -8.423  30.371 13.106 -1.997 4.070  -1.505 H23  A1IK3 70 
A1IK3 H24  H24 H  0 1 N N N N N N -8.979  30.990 10.820 -3.304 2.256  -1.905 H24  A1IK3 71 
A1IK3 H25  H25 H  0 1 N N N N N N -9.790  32.493 11.377 -2.218 1.165  -1.014 H25  A1IK3 72 
A1IK3 H26  H26 H  0 1 N N N N N N -11.633 31.341 12.205 -3.141 2.056  1.136  H26  A1IK3 73 
A1IK3 H27  H27 H  0 1 N N N N N N -11.254 30.540 10.643 -4.282 3.046  0.218  H27  A1IK3 74 
A1IK3 H28  H28 H  0 1 N N N N N N -10.045 29.698 10.101 -5.634 3.566  -1.794 H28  A1IK3 75 
A1IK3 H29  H29 H  0 1 N N N N N N -8.890  26.441 9.290  -8.501 2.837  -1.636 H29  A1IK3 76 
A1IK3 H30  H30 H  0 1 N N N N N N -9.139  24.580 10.952 -9.578 0.623  -1.531 H30  A1IK3 77 
A1IK3 H31  H31 H  0 1 N N N N N N -12.201 31.089 13.686 -2.407 0.294  1.325  H31  A1IK3 78 
A1IK3 H32  H32 H  0 1 N N N N N N -10.061 29.158 17.611 -0.666 -4.194 0.979  H32  A1IK3 79 
A1IK3 H33  H33 H  0 1 N N N N N N -10.490 32.713 15.253 -0.553 0.054  1.122  H33  A1IK3 80 
A1IK3 H34  H34 H  0 1 N N N N N N -6.116  32.099 16.492 3.733  -1.533 -0.179 H34  A1IK3 81 
A1IK3 H35  H35 H  0 1 N N N N N N -6.072  29.977 18.033 3.708  -4.204 0.738  H35  A1IK3 82 
A1IK3 H36  H36 H  0 1 N N N N N N -4.674  31.081 17.797 3.233  -4.196 -0.978 H36  A1IK3 83 
A1IK3 H37  H37 H  0 1 N N N N N N -5.133  29.566 20.457 4.795  -3.488 -2.696 H37  A1IK3 84 
A1IK3 H38  H38 H  0 1 N N N N N N -5.293  30.398 22.810 7.157  -3.268 -3.354 H38  A1IK3 85 
A1IK3 H39  H39 H  0 1 N N N N N N -5.841  32.201 24.122 9.486  -2.236 -1.773 H39  A1IK3 86 
A1IK3 H40  H40 H  0 1 N N N N N N -6.705  34.209 21.435 8.300  -3.307 0.764  H40  A1IK3 87 
A1IK3 H41  H41 H  0 1 N N N N N N -6.490  33.419 19.116 5.935  -3.518 1.414  H41  A1IK3 88 
A1IK3 H42  H42 H  0 1 N N N N N N -12.320 27.134 14.483 -5.755 -1.482 1.549  H42  A1IK3 89 
# 
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 
A1IK3 CBT CBU  SING N N 1  
A1IK3 CBT NBS  SING N N 2  
A1IK3 OAH CAE  SING N N 3  
A1IK3 CAD CAE  DOUB Y N 4  
A1IK3 CAD CAC  SING Y N 5  
A1IK3 CBU CBV  SING N N 6  
A1IK3 CAE CAF  SING Y N 7  
A1IK3 NBS CBL  SING N N 8  
A1IK3 CAC CAB  DOUB Y N 9  
A1IK3 CAU CAT  SING N N 10 
A1IK3 CAU CAV  SING N N 11 
A1IK3 CAT NAS  SING N N 12 
A1IK3 CBV CBL  SING N N 13 
A1IK3 CAF NAS  SING N N 14 
A1IK3 CAF CAG  DOUB Y N 15 
A1IK3 CBL CBM  SING N N 16 
A1IK3 CBL CBK  SING N N 17 
A1IK3 NAS CAR  SING N N 18 
A1IK3 CAB CAG  SING Y N 19 
A1IK3 CAB CLAA SING N N 20 
A1IK3 CBM CBN  SING N N 21 
A1IK3 CAW CAV  SING N N 22 
A1IK3 CAW CAX  SING N N 23 
A1IK3 CAG SBQ  SING N N 24 
A1IK3 CBK CBJ  SING N N 25 
A1IK3 CBN CBI  SING N N 26 
A1IK3 CBJ CBI  SING N N 27 
A1IK3 CAR SBQ  DOUB N N 28 
A1IK3 CAR NAQ  SING N N 29 
A1IK3 CAX NAY  SING N N 30 
A1IK3 CBI NAY  SING N N 31 
A1IK3 NAQ SAP  SING N N 32 
A1IK3 NAY CAJ  SING N N 33 
A1IK3 CAJ OAI  DOUB N N 34 
A1IK3 CAJ CAK  SING N N 35 
A1IK3 SAP OBP  DOUB N N 36 
A1IK3 SAP CAO  SING N N 37 
A1IK3 SAP OBO  DOUB N N 38 
A1IK3 CAZ CAK  DOUB Y N 39 
A1IK3 CAZ CAO  SING Y N 40 
A1IK3 CAK CAL  SING Y N 41 
A1IK3 CAO CAN  DOUB Y N 42 
A1IK3 CAL NBA  SING N N 43 
A1IK3 CAL NAM  DOUB Y N 44 
A1IK3 CAN NAM  SING Y N 45 
A1IK3 NBA CBB  SING N N 46 
A1IK3 CBB CBC  SING N N 47 
A1IK3 CBC CBH  DOUB Y N 48 
A1IK3 CBC CBD  SING Y N 49 
A1IK3 CBH CBG  SING Y N 50 
A1IK3 CBD CBE  DOUB Y N 51 
A1IK3 CBG CBF  DOUB Y N 52 
A1IK3 CBE CBF  SING Y N 53 
A1IK3 CBF OBR  SING N N 54 
A1IK3 CBV H1   SING N N 55 
A1IK3 CBV H2   SING N N 56 
A1IK3 CBU H3   SING N N 57 
A1IK3 CBU H4   SING N N 58 
A1IK3 CBT H5   SING N N 59 
A1IK3 CBT H6   SING N N 60 
A1IK3 NBS H7   SING N N 61 
A1IK3 CBM H9   SING N N 62 
A1IK3 CBM H10  SING N N 63 
A1IK3 CBN H11  SING N N 64 
A1IK3 CBN H12  SING N N 65 
A1IK3 CBK H13  SING N N 66 
A1IK3 CBK H14  SING N N 67 
A1IK3 CBJ H15  SING N N 68 
A1IK3 CBJ H16  SING N N 69 
A1IK3 CBI H17  SING N N 70 
A1IK3 CAX H18  SING N N 71 
A1IK3 CAX H19  SING N N 72 
A1IK3 CAW H20  SING N N 73 
A1IK3 CAW H21  SING N N 74 
A1IK3 CAV H22  SING N N 75 
A1IK3 CAV H23  SING N N 76 
A1IK3 CAU H24  SING N N 77 
A1IK3 CAU H25  SING N N 78 
A1IK3 CAT H26  SING N N 79 
A1IK3 CAT H27  SING N N 80 
A1IK3 OAH H28  SING N N 81 
A1IK3 CAD H29  SING N N 82 
A1IK3 CAC H30  SING N N 83 
A1IK3 NAQ H31  SING N N 84 
A1IK3 CAN H32  SING N N 85 
A1IK3 CAZ H33  SING N N 86 
A1IK3 NBA H34  SING N N 87 
A1IK3 CBB H35  SING N N 88 
A1IK3 CBB H36  SING N N 89 
A1IK3 CBD H37  SING N N 90 
A1IK3 CBE H38  SING N N 91 
A1IK3 OBR H39  SING N N 92 
A1IK3 CBG H40  SING N N 93 
A1IK3 CBH H41  SING N N 94 
A1IK3 SBQ H42  SING N N 95 
# 
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 
A1IK3 InChI            InChI                1.06  "InChI=1S/C34H41ClN6O5S2/c35-27-9-10-28(43)29-30(27)47-33-39-48(45,46)25-19-26(31(37-21-25)36-20-22-5-7-24(42)8-6-22)32(44)40(17-2-1-3-18-41(29)33)23-11-14-34(15-12-23)13-4-16-38-34/h5-10,19,21,23,38-39,42-43,47H,1-4,11-18,20H2,(H,36,37)/t23-,34+" 
A1IK3 InChIKey         InChI                1.06  GIQNFHLGMPQSSJ-OOKIHFLNSA-N                                                                                                                                                                                                                             
A1IK3 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(CNc2ncc3cc2C(=O)N(CCCCCN4C(=[SH]c5c(Cl)ccc(O)c45)N[S]3(=O)=O)[C@@H]6CC[C@@]7(CCCN7)CC6)cc1"                                                                                                                                                     
A1IK3 SMILES           CACTVS               3.385 "Oc1ccc(CNc2ncc3cc2C(=O)N(CCCCCN4C(=[SH]c5c(Cl)ccc(O)c45)N[S]3(=O)=O)[CH]6CC[C]7(CCCN7)CC6)cc1"                                                                                                                                                         
A1IK3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNc2c3cc(cn2)S(=O)(=O)NC4=Sc5c(ccc(c5N4CCCCCN(C3=O)C6CCC7(CCCN7)CC6)O)Cl)O"                                                                                                                                                                   
A1IK3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNc2c3cc(cn2)S(=O)(=O)NC4=Sc5c(ccc(c5N4CCCCCN(C3=O)C6CCC7(CCCN7)CC6)O)Cl)O"                                                                                                                                                                   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IK3 "Create component" 2024-08-14 PDBE 
A1IK3 "Initial release"  2025-04-16 RCSB 
# 
