data_A1IPF
# 
_chem_comp.id                                    A1IPF 
_chem_comp.name                                  "(3~{a}~{S},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},7,8,8~{a}-tetrahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H44 Cl2 N4 O3 Ru S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-09-23 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        748.768 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPF 
_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        8S6P 
_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 
A1IPF C10  C1  C  0 1 N N N N N N 12.183 9.894  28.248 -3.265 1.490  -0.714 C10  A1IPF 1  
A1IPF C13  C2  C  0 1 Y N N N N N 9.194  10.933 31.405 -0.590 4.657  0.335  C13  A1IPF 2  
A1IPF C15  C3  C  0 1 N N N N N N 8.190  12.969 30.093 0.969  3.063  1.471  C15  A1IPF 3  
A1IPF C17  C4  C  0 1 N N N N N N 9.233  12.163 27.061 -0.094 0.319  -0.333 C17  A1IPF 4  
A1IPF C21  C5  C  0 1 N N N N N N 7.002  10.348 25.392 2.086  -1.508 -0.600 C21  A1IPF 5  
A1IPF C22  C6  C  0 1 Y N N N N N 6.274  9.403  25.244 3.199  -2.104 0.234  C22  A1IPF 6  
A1IPF C26  C7  C  0 1 N N N N N N 6.985  6.632  28.483 4.413  0.195  -1.844 C26  A1IPF 7  
A1IPF C28  C8  C  0 1 Y N N N N N 4.977  7.482  26.120 5.089  -1.470 1.550  C28  A1IPF 8  
A1IPF O01  O1  O  0 1 N N N N N N 14.191 16.596 27.079 -4.587 -1.777 3.638  O01  A1IPF 9  
A1IPF S02  S1  S  0 1 N N N N N N 13.736 15.119 27.215 -4.580 -1.659 2.222  S02  A1IPF 10 
A1IPF N03  N1  N  0 1 N N N N N N 12.922 14.735 25.704 -3.305 -2.578 1.691  N03  A1IPF 11 
A1IPF C04  C9  C  0 1 N N N N N N 11.567 14.073 25.519 -2.661 -2.244 0.411  C04  A1IPF 12 
A1IPF C05  C10 C  0 1 N N R N N N 10.739 13.934 26.753 -1.617 -1.191 0.634  C05  A1IPF 13 
A1IPF C06  C11 C  0 1 N N R N N N 11.278 13.131 27.691 -2.094 0.207  0.854  C06  A1IPF 14 
A1IPF N07  N2  N  0 1 N N N N N N 10.190 12.206 27.995 -0.863 1.015  0.735  N07  A1IPF 15 
A1IPF C08  C12 C  0 1 Y N N N N N 10.204 11.370 29.233 -1.160 2.328  0.364  C08  A1IPF 16 
A1IPF C09  C13 C  0 1 Y N N N N N 11.084 10.303 29.388 -2.322 2.606  -0.344 C09  A1IPF 17 
A1IPF C11  C14 C  0 1 Y N N N N N 11.018 9.542  30.572 -2.612 3.906  -0.709 C11  A1IPF 18 
A1IPF C12  C15 C  0 1 Y N N N N N 10.077 9.857  31.584 -1.748 4.931  -0.370 C12  A1IPF 19 
A1IPF C14  C16 C  0 1 Y N N N N N 9.248  11.684 30.246 -0.293 3.360  0.703  C14  A1IPF 20 
A1IPF C16  C17 C  0 1 N N N N N N 9.969  9.022  32.959 -2.069 6.348  -0.768 C16  A1IPF 21 
A1IPF RU18 RU1 RU 0 0 N N N N N N 7.843  10.740 27.125 1.842  0.336  0.111  RU18 A1IPF 22 
A1IPF CL19 CL1 CL 0 0 N N N N N N 6.327  12.337 27.917 1.407  0.639  2.244  CL19 A1IPF 23 
A1IPF CL20 CL2 CL 0 0 N N N N N N 9.359  8.943  27.110 2.184  2.068  -1.199 CL20 A1IPF 24 
A1IPF C23  C18 C  0 1 Y N N N N N 5.866  8.613  26.332 3.993  -1.101 0.751  C23  A1IPF 25 
A1IPF O24  O2  O  1 1 N N N N N N 6.364  9.018  27.473 3.635  0.165  0.444  O24  A1IPF 26 
A1IPF C25  C19 C  0 1 N N N N N N 6.397  8.114  28.798 4.471  0.873  -0.474 C25  A1IPF 27 
A1IPF C27  C20 C  0 1 N N N N N N 4.918  8.059  29.472 5.912  0.865  0.039  C27  A1IPF 28 
A1IPF C29  C21 C  0 1 Y N N N N N 4.512  7.157  24.845 5.359  -2.793 1.811  C29  A1IPF 29 
A1IPF C30  C22 C  0 1 Y N N N N N 4.909  7.941  23.742 4.550  -3.785 1.288  C30  A1IPF 30 
A1IPF C31  C23 C  0 1 Y N N N N N 5.786  9.059  23.942 3.472  -3.437 0.500  C31  A1IPF 31 
A1IPF N32  N3  N  0 1 N N N N N N 9.407  13.342 26.469 -0.582 -1.082 -0.405 N32  A1IPF 32 
A1IPF C33  C24 C  0 1 Y N N N N N 8.915  13.693 25.222 -1.108 -1.365 -1.667 C33  A1IPF 33 
A1IPF C34  C25 C  0 1 Y N N N N N 8.328  14.947 25.071 -1.572 -0.336 -2.475 C34  A1IPF 34 
A1IPF C35  C26 C  0 1 N N N N N N 8.126  16.001 26.294 -1.510 1.090  -1.991 C35  A1IPF 35 
A1IPF C36  C27 C  0 1 Y N N N N N 7.881  15.308 23.828 -2.091 -0.619 -3.723 C36  A1IPF 36 
A1IPF C37  C28 C  0 1 Y N N N N N 8.010  14.464 22.755 -2.148 -1.927 -4.169 C37  A1IPF 37 
A1IPF C38  C29 C  0 1 Y N N N N N 8.609  13.215 22.917 -1.687 -2.955 -3.367 C38  A1IPF 38 
A1IPF C39  C30 C  0 1 Y N N N N N 9.075  12.825 24.141 -1.162 -2.678 -2.120 C39  A1IPF 39 
A1IPF C40  C31 C  0 1 N N N N N N 9.788  11.349 24.225 -0.654 -3.798 -1.249 C40  A1IPF 40 
A1IPF C41  C32 C  0 1 N N N N N N 7.470  14.902 21.318 -2.714 -2.233 -5.531 C41  A1IPF 41 
A1IPF C42  C33 C  0 1 N N N N N N 11.701 13.793 28.888 -2.911 0.462  2.086  C42  A1IPF 42 
A1IPF N43  N4  N  0 1 N N N N N N 12.591 15.017 28.579 -4.271 -0.063 1.893  N43  A1IPF 43 
A1IPF O44  O3  O  0 1 N N N N N N 14.826 14.042 27.451 -5.690 -2.020 1.412  O44  A1IPF 44 
A1IPF H1   H1  H  0 1 N N N N N N 13.123 10.434 28.434 -3.776 1.135  0.181  H1   A1IPF 45 
A1IPF H2   H2  H  0 1 N N N N N N 12.368 8.811  28.290 -4.000 1.858  -1.430 H2   A1IPF 46 
A1IPF H3   H3  H  0 1 N N N N N N 11.797 10.162 27.254 -2.701 0.671  -1.160 H3   A1IPF 47 
A1IPF H4   H4  H  0 1 N N N N N N 8.473  11.174 32.172 0.086  5.459  0.595  H4   A1IPF 48 
A1IPF H5   H5  H  0 1 N N N N N N 8.653  13.877 30.508 0.807  3.270  2.529  H5   A1IPF 49 
A1IPF H6   H6  H  0 1 N N N N N N 7.958  13.128 29.030 1.235  2.014  1.342  H6   A1IPF 50 
A1IPF H7   H7  H  0 1 N N N N N N 7.262  12.747 30.641 1.778  3.691  1.098  H7   A1IPF 51 
A1IPF H11  H11 H  0 1 N N N N N N 6.995  6.037  29.408 3.386  0.200  -2.209 H11  A1IPF 52 
A1IPF H12  H12 H  0 1 N N N N N N 6.348  6.136  27.735 5.050  0.734  -2.544 H12  A1IPF 53 
A1IPF H13  H13 H  0 1 N N N N N N 8.009  6.720  28.092 4.761  -0.835 -1.755 H13  A1IPF 54 
A1IPF H14  H14 H  0 1 N N N N N N 4.671  6.883  26.965 5.728  -0.702 1.965  H14  A1IPF 55 
A1IPF H15  H15 H  0 1 N N N N N N 10.995 14.671 24.794 -2.194 -3.137 -0.005 H15  A1IPF 56 
A1IPF H16  H16 H  0 1 N N N N N N 10.581 14.940 27.168 -1.084 -1.473 1.542  H16  A1IPF 57 
A1IPF H17  H17 H  0 1 N N N N N N 12.122 12.563 27.273 -2.723 0.465  0.002  H17  A1IPF 58 
A1IPF H18  H18 H  0 1 N N N N N N 11.692 8.709  30.710 -3.516 4.123  -1.259 H18  A1IPF 59 
A1IPF H19  H19 H  0 1 N N N N N N 9.256  8.194  32.831 -1.640 6.555  -1.749 H19  A1IPF 60 
A1IPF H20  H20 H  0 1 N N N N N N 10.958 8.617  33.221 -3.150 6.478  -0.810 H20  A1IPF 61 
A1IPF H21  H21 H  0 1 N N N N N N 9.619  9.685  33.764 -1.648 7.036  -0.035 H21  A1IPF 62 
A1IPF H22  H22 H  0 1 N N N N N N 7.074  8.595  29.519 4.122  1.902  -0.563 H22  A1IPF 63 
A1IPF H23  H23 H  0 1 N N N N N N 4.564  9.082  29.666 6.291  -0.157 0.043  H23  A1IPF 64 
A1IPF H24  H24 H  0 1 N N N N N N 4.221  7.554  28.787 6.533  1.480  -0.613 H24  A1IPF 65 
A1IPF H25  H25 H  0 1 N N N N N N 4.968  7.503  30.420 5.940  1.266  1.052  H25  A1IPF 66 
A1IPF H26  H26 H  0 1 N N N N N N 3.854  6.312  24.704 6.206  -3.059 2.427  H26  A1IPF 67 
A1IPF H27  H27 H  0 1 N N N N N N 4.554  7.701  22.751 4.761  -4.823 1.493  H27  A1IPF 68 
A1IPF H28  H28 H  0 1 N N N N N N 6.085  9.654  23.092 2.836  -4.208 0.088  H28  A1IPF 69 
A1IPF H29  H29 H  0 1 N N N N N N 9.007  16.655 26.364 -0.885 1.676  -2.665 H29  A1IPF 70 
A1IPF H30  H30 H  0 1 N N N N N N 7.230  16.611 26.108 -2.515 1.511  -1.969 H30  A1IPF 71 
A1IPF H31  H31 H  0 1 N N N N N N 8.004  15.449 27.237 -1.083 1.115  -0.988 H31  A1IPF 72 
A1IPF H32  H32 H  0 1 N N N N N N 7.419  16.274 23.690 -2.452 0.181  -4.352 H32  A1IPF 73 
A1IPF H33  H33 H  0 1 N N N N N N 8.705  12.552 22.070 -1.734 -3.975 -3.717 H33  A1IPF 74 
A1IPF H34  H34 H  0 1 N N N N N N 9.029  10.587 24.455 -1.498 -4.366 -0.859 H34  A1IPF 75 
A1IPF H35  H35 H  0 1 N N N N N N 10.261 11.115 23.260 -0.015 -4.455 -1.838 H35  A1IPF 76 
A1IPF H36  H36 H  0 1 N N N N N N 10.552 11.356 25.016 -0.082 -3.382 -0.420 H36  A1IPF 77 
A1IPF H37  H37 H  0 1 N N N N N N 8.269  15.420 20.768 -1.915 -2.208 -6.272 H37  A1IPF 78 
A1IPF H38  H38 H  0 1 N N N N N N 7.157  14.009 20.756 -3.169 -3.224 -5.522 H38  A1IPF 79 
A1IPF H39  H39 H  0 1 N N N N N N 6.611  15.579 21.440 -3.469 -1.489 -5.786 H39  A1IPF 80 
A1IPF H40  H40 H  0 1 N N N N N N 10.813 14.129 29.443 -2.448 -0.035 2.938  H40  A1IPF 81 
A1IPF H41  H41 H  0 1 N N N N N N 12.272 13.084 29.505 -2.960 1.535  2.274  H41  A1IPF 82 
A1IPF H42  H42 H  0 1 N N N N N N 13.140 15.164 29.402 -4.981 0.518  1.578  H42  A1IPF 83 
A1IPF H8   H8  H  0 1 N N N N N N 7.823  10.222 24.671 2.378  -1.471 -1.646 H8   A1IPF 84 
A1IPF H9   H9  H  0 1 N N N N N N 6.413  11.238 25.125 1.173  -2.082 -0.473 H9   A1IPF 85 
A1IPF H10  H10 H  0 1 N N N N N N 12.844 15.611 25.228 -2.987 -3.327 2.218  H10  A1IPF 86 
A1IPF H43  H43 H  0 1 N N N N N N 11.736 13.066 25.111 -3.411 -1.869 -0.286 H43  A1IPF 87 
A1IPF H44  H44 H  0 1 N N N N N N 9.847  11.611 26.335 -0.258 0.817  -1.289 H44  A1IPF 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 
A1IPF C10  C09  SING N N 1  
A1IPF C13  C12  DOUB Y N 2  
A1IPF C13  C14  SING Y N 3  
A1IPF C15  C14  SING N N 4  
A1IPF C17  N07  SING N N 5  
A1IPF C17  RU18 SING N N 6  
A1IPF C17  N32  SING N N 7  
A1IPF C21  C22  SING N N 8  
A1IPF C21  RU18 SING N N 9  
A1IPF C22  C23  DOUB Y N 10 
A1IPF C22  C31  SING Y N 11 
A1IPF C26  C25  SING N N 12 
A1IPF C28  C23  SING Y N 13 
A1IPF C28  C29  DOUB Y N 14 
A1IPF O01  S02  DOUB N N 15 
A1IPF S02  N03  SING N N 16 
A1IPF S02  N43  SING N N 17 
A1IPF S02  O44  DOUB N N 18 
A1IPF N03  C04  SING N N 19 
A1IPF C04  C05  SING N N 20 
A1IPF C05  C06  SING N N 21 
A1IPF C05  N32  SING N N 22 
A1IPF C06  N07  SING N N 23 
A1IPF C06  C42  SING N N 24 
A1IPF N07  C08  SING N N 25 
A1IPF C08  C09  SING Y N 26 
A1IPF C08  C14  DOUB Y N 27 
A1IPF C09  C11  DOUB Y N 28 
A1IPF C11  C12  SING Y N 29 
A1IPF C12  C16  SING N N 30 
A1IPF RU18 CL19 SING N N 31 
A1IPF RU18 CL20 SING N N 32 
A1IPF RU18 O24  SING N N 33 
A1IPF C23  O24  SING N N 34 
A1IPF O24  C25  SING N N 35 
A1IPF C25  C27  SING N N 36 
A1IPF C29  C30  SING Y N 37 
A1IPF C30  C31  DOUB Y N 38 
A1IPF N32  C33  SING N N 39 
A1IPF C33  C34  DOUB Y N 40 
A1IPF C33  C39  SING Y N 41 
A1IPF C34  C35  SING N N 42 
A1IPF C34  C36  SING Y N 43 
A1IPF C36  C37  DOUB Y N 44 
A1IPF C37  C38  SING Y N 45 
A1IPF C37  C41  SING N N 46 
A1IPF C38  C39  DOUB Y N 47 
A1IPF C39  C40  SING N N 48 
A1IPF C42  N43  SING N N 49 
A1IPF C10  H1   SING N N 50 
A1IPF C10  H2   SING N N 51 
A1IPF C10  H3   SING N N 52 
A1IPF C13  H4   SING N N 53 
A1IPF C15  H5   SING N N 54 
A1IPF C15  H6   SING N N 55 
A1IPF C15  H7   SING N N 56 
A1IPF C26  H11  SING N N 57 
A1IPF C26  H12  SING N N 58 
A1IPF C26  H13  SING N N 59 
A1IPF C28  H14  SING N N 60 
A1IPF C04  H15  SING N N 61 
A1IPF C05  H16  SING N N 62 
A1IPF C06  H17  SING N N 63 
A1IPF C11  H18  SING N N 64 
A1IPF C16  H19  SING N N 65 
A1IPF C16  H20  SING N N 66 
A1IPF C16  H21  SING N N 67 
A1IPF C25  H22  SING N N 68 
A1IPF C27  H23  SING N N 69 
A1IPF C27  H24  SING N N 70 
A1IPF C27  H25  SING N N 71 
A1IPF C29  H26  SING N N 72 
A1IPF C30  H27  SING N N 73 
A1IPF C31  H28  SING N N 74 
A1IPF C35  H29  SING N N 75 
A1IPF C35  H30  SING N N 76 
A1IPF C35  H31  SING N N 77 
A1IPF C36  H32  SING N N 78 
A1IPF C38  H33  SING N N 79 
A1IPF C40  H34  SING N N 80 
A1IPF C40  H35  SING N N 81 
A1IPF C40  H36  SING N N 82 
A1IPF C41  H37  SING N N 83 
A1IPF C41  H38  SING N N 84 
A1IPF C41  H39  SING N N 85 
A1IPF C42  H40  SING N N 86 
A1IPF C42  H41  SING N N 87 
A1IPF N43  H42  SING N N 88 
A1IPF C21  H8   SING N N 89 
A1IPF C21  H9   SING N N 90 
A1IPF N03  H10  SING N N 91 
A1IPF C04  H43  SING N N 92 
A1IPF C17  H44  SING N N 93 
# 
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 
A1IPF InChI            InChI                1.06  "InChI=1S/C23H31N4O2S.C10H13O.2ClH.Ru/c1-14-7-16(3)22(17(4)8-14)26-13-27(23-18(5)9-15(2)10-19(23)6)21-12-25-30(28,29)24-11-20(21)26;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-10,13,20-21,24-25H,11-12H2,1-6H3;4-8H,3H2,1-2H3;2*1H;/q;;;;+3/p-2/t20-,21-;;;;/m1..../s1" 
A1IPF InChIKey         InChI                1.06  IJZBEQMJAGTRMB-ZPVXIRCVSA-L                                                                                                                                                                                                                                    
A1IPF SMILES_CANONICAL CACTVS               3.385 "CC(C)[O+]1c2ccccc2C[Ru]1(Cl)(Cl)C3N([C@@H]4CN[S](=O)(=O)NC[C@H]4N3c5c(C)cc(C)cc5C)c6c(C)cc(C)cc6C"                                                                                                                                                            
A1IPF SMILES           CACTVS               3.385 "CC(C)[O+]1c2ccccc2C[Ru]1(Cl)(Cl)C3N([CH]4CN[S](=O)(=O)NC[CH]4N3c5c(C)cc(C)cc5C)c6c(C)cc(C)cc6C"                                                                                                                                                               
A1IPF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)N2[C@@H]3CNS(=O)(=O)NC[C@H]3N(C2[Ru]4(Cc5ccccc5[O+]4C(C)C)(Cl)Cl)c6c(cc(cc6C)C)C)C"                                                                                                                                                            
A1IPF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)N2C3CNS(=O)(=O)NCC3N(C2[Ru]4(Cc5ccccc5[O+]4C(C)C)(Cl)Cl)c6c(cc(cc6C)C)C)C"                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IPF 
_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        "(3~{a}~{R},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7-oxonia-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{H}-imidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IPF "Create component"   2024-09-23 PDBE 
A1IPF "Modify coordinates" 2025-01-03 PDBE 
A1IPF "Initial release"    2025-05-28 RCSB 
# 
