data_A1IR7
# 
_chem_comp.id                                    A1IR7 
_chem_comp.name                                  "(3aR,8aR)-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)-3a,4,5,7,8,8a-hexahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H41 Cl2 N4 O3 Ru S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2024-10-23 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        745.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IR7 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9H3C 
_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 
A1IR7 C10  C1  C  0 1 N N N N N N -2.970 27.244 -16.610 ? ? ? C10  A1IR7 1  
A1IR7 C13  C2  C  0 1 Y N N N N N 1.113  28.523 -16.869 ? ? ? C13  A1IR7 2  
A1IR7 C15  C3  C  0 1 N N N N N N 1.621  27.681 -14.588 ? ? ? C15  A1IR7 3  
A1IR7 C17  C4  C  0 1 N N N N N N -1.539 27.587 -13.394 ? ? ? C17  A1IR7 4  
A1IR7 C21  C5  C  0 1 N N N N N N -1.167 30.599 -14.597 ? ? ? C21  A1IR7 5  
A1IR7 C22  C6  C  0 1 Y N N N N N -1.229 32.083 -14.542 ? ? ? C22  A1IR7 6  
A1IR7 C26  C7  C  0 1 N N N N N N -3.467 30.719 -10.817 ? ? ? C26  A1IR7 7  
A1IR7 C28  C8  C  0 1 Y N N N N N -1.804 34.006 -13.195 ? ? ? C28  A1IR7 8  
A1IR7 O01  O1  O  0 1 N N N N N N -1.163 21.500 -12.946 ? ? ? O01  A1IR7 9  
A1IR7 S02  S1  S  0 1 N N N N N N -0.513 22.560 -13.639 ? ? ? S02  A1IR7 10 
A1IR7 N03  N1  N  0 1 N N N N N N 0.005  23.551 -12.489 ? ? ? N03  A1IR7 11 
A1IR7 C04  C9  C  0 1 N N N N N N -0.897 24.459 -11.790 ? ? ? C04  A1IR7 12 
A1IR7 C05  C10 C  0 1 N N R N N N -1.665 25.329 -12.766 ? ? ? C05  A1IR7 13 
A1IR7 C06  C11 C  0 1 N N R N N N -0.935 25.413 -14.091 ? ? ? C06  A1IR7 14 
A1IR7 N07  N2  N  0 1 N N N N N N -1.137 26.844 -14.417 ? ? ? N07  A1IR7 15 
A1IR7 C08  C12 C  0 1 Y N N N N N -0.654 27.443 -15.639 ? ? ? C08  A1IR7 16 
A1IR7 C09  C13 C  0 1 Y N N N N N -1.533 27.691 -16.692 ? ? ? C09  A1IR7 17 
A1IR7 C11  C14 C  0 1 Y N N N N N -1.069 28.315 -17.842 ? ? ? C11  A1IR7 18 
A1IR7 C12  C15 C  0 1 Y N N N N N 0.253  28.729 -17.923 ? ? ? C12  A1IR7 19 
A1IR7 C14  C16 C  0 1 Y N N N N N 0.669  27.900 -15.720 ? ? ? C14  A1IR7 20 
A1IR7 C16  C17 C  0 1 N N N N N N 0.749  29.408 -19.160 ? ? ? C16  A1IR7 21 
A1IR7 RU18 RU1 RU 2 0 N N N N N N -1.662 29.553 -13.216 ? ? ? RU18 A1IR7 22 
A1IR7 CL19 CL1 CL 0 0 N N N N N N 0.878  29.482 -11.853 ? ? ? CL19 A1IR7 23 
A1IR7 CL20 CL2 CL 0 0 N N N N N N -4.525 29.663 -13.558 ? ? ? CL20 A1IR7 24 
A1IR7 C23  C18 C  0 1 Y N N N N N -1.705 32.622 -13.363 ? ? ? C23  A1IR7 25 
A1IR7 O24  O2  O  0 1 N N N N N N -2.005 31.670 -12.419 ? ? ? O24  A1IR7 26 
A1IR7 C25  C19 C  0 1 N N N N N N -2.931 31.998 -11.338 ? ? ? C25  A1IR7 27 
A1IR7 C27  C20 C  0 1 N N N N N N -2.180 32.651 -10.235 ? ? ? C27  A1IR7 28 
A1IR7 C29  C21 C  0 1 Y N N N N N -1.424 34.845 -14.247 ? ? ? C29  A1IR7 29 
A1IR7 C30  C22 C  0 1 Y N N N N N -0.948 34.299 -15.446 ? ? ? C30  A1IR7 30 
A1IR7 C31  C23 C  0 1 Y N N N N N -0.848 32.912 -15.598 ? ? ? C31  A1IR7 31 
A1IR7 N32  N3  N  0 1 N N N N N N -1.869 26.750 -12.386 ? ? ? N32  A1IR7 32 
A1IR7 C33  C24 C  0 1 Y N N N N N -2.419 27.107 -11.096 ? ? ? C33  A1IR7 33 
A1IR7 C34  C25 C  0 1 Y N N N N N -1.584 27.526 -10.056 ? ? ? C34  A1IR7 34 
A1IR7 C35  C26 C  0 1 N N N N N N -0.103 27.603 -10.257 ? ? ? C35  A1IR7 35 
A1IR7 C36  C27 C  0 1 Y N N N N N -2.128 27.868 -8.828  ? ? ? C36  A1IR7 36 
A1IR7 C37  C28 C  0 1 Y N N N N N -3.493 27.802 -8.630  ? ? ? C37  A1IR7 37 
A1IR7 C38  C29 C  0 1 Y N N N N N -4.328 27.393 -9.653  ? ? ? C38  A1IR7 38 
A1IR7 C39  C30 C  0 1 Y N N N N N -3.800 27.047 -10.888 ? ? ? C39  A1IR7 39 
A1IR7 C40  C31 C  0 1 N N N N N N -4.718 26.609 -12.000 ? ? ? C40  A1IR7 40 
A1IR7 C41  C32 C  0 1 N N N N N N -4.074 28.185 -7.299  ? ? ? C41  A1IR7 41 
A1IR7 C42  C33 C  0 1 N N N N N N -1.451 24.467 -15.142 ? ? ? C42  A1IR7 42 
A1IR7 N43  N4  N  0 1 N N N N N N -1.607 23.108 -14.669 ? ? ? N43  A1IR7 43 
A1IR7 O44  O3  O  0 1 N N N N N N 0.633  22.285 -14.442 ? ? ? O44  A1IR7 44 
A1IR7 H1   H1  H  0 1 N N N N N N -3.581 28.050 -16.179 ? ? ? H1   A1IR7 45 
A1IR7 H2   H2  H  0 1 N N N N N N -3.338 27.005 -17.619 ? ? ? H2   A1IR7 46 
A1IR7 H3   H3  H  0 1 N N N N N N -3.040 26.350 -15.973 ? ? ? H3   A1IR7 47 
A1IR7 H4   H4  H  0 1 N N N N N N 2.140  28.850 -16.941 ? ? ? H4   A1IR7 48 
A1IR7 H5   H5  H  0 1 N N N N N N 1.581  28.541 -13.903 ? ? ? H5   A1IR7 49 
A1IR7 H6   H6  H  0 1 N N N N N N 1.341  26.766 -14.045 ? ? ? H6   A1IR7 50 
A1IR7 H7   H7  H  0 1 N N N N N N 2.642  27.575 -14.983 ? ? ? H7   A1IR7 51 
A1IR7 H11  H11 H  0 1 N N N N N N -4.172 30.923 -9.997  ? ? ? H11  A1IR7 52 
A1IR7 H12  H12 H  0 1 N N N N N N -3.989 30.184 -11.624 ? ? ? H12  A1IR7 53 
A1IR7 H13  H13 H  0 1 N N N N N N -2.639 30.100 -10.442 ? ? ? H13  A1IR7 54 
A1IR7 H14  H14 H  0 1 N N N N N N -2.168 34.421 -12.267 ? ? ? H14  A1IR7 55 
A1IR7 H15  H15 H  0 1 N N N N N N 0.420  22.973 -11.787 ? ? ? H15  A1IR7 56 
A1IR7 H16  H16 H  0 1 N N N N N N -1.611 23.869 -11.197 ? ? ? H16  A1IR7 57 
A1IR7 H17  H17 H  0 1 N N N N N N -0.309 25.104 -11.121 ? ? ? H17  A1IR7 58 
A1IR7 H18  H18 H  0 1 N N N N N N -2.647 24.866 -12.942 ? ? ? H18  A1IR7 59 
A1IR7 H19  H19 H  0 1 N N N N N N 0.135  25.221 -13.925 ? ? ? H19  A1IR7 60 
A1IR7 H20  H20 H  0 1 N N N N N N -1.737 28.478 -18.674 ? ? ? H20  A1IR7 61 
A1IR7 H21  H21 H  0 1 N N N N N N 1.136  28.655 -19.862 ? ? ? H21  A1IR7 62 
A1IR7 H22  H22 H  0 1 N N N N N N -0.078 29.959 -19.632 ? ? ? H22  A1IR7 63 
A1IR7 H23  H23 H  0 1 N N N N N N 1.553  30.110 -18.895 ? ? ? H23  A1IR7 64 
A1IR7 H24  H24 H  0 1 N N N N N N -3.744 32.647 -11.695 ? ? ? H24  A1IR7 65 
A1IR7 H25  H25 H  0 1 N N N N N N -1.767 33.607 -10.588 ? ? ? H25  A1IR7 66 
A1IR7 H26  H26 H  0 1 N N N N N N -2.858 32.835 -9.389  ? ? ? H26  A1IR7 67 
A1IR7 H27  H27 H  0 1 N N N N N N -1.359 31.994 -9.911  ? ? ? H27  A1IR7 68 
A1IR7 H28  H28 H  0 1 N N N N N N -1.498 35.917 -14.135 ? ? ? H28  A1IR7 69 
A1IR7 H29  H29 H  0 1 N N N N N N -0.657 34.951 -16.256 ? ? ? H29  A1IR7 70 
A1IR7 H30  H30 H  0 1 N N N N N N -0.481 32.488 -16.521 ? ? ? H30  A1IR7 71 
A1IR7 H31  H31 H  0 1 N N N N N N 0.166  28.604 -10.624 ? ? ? H31  A1IR7 72 
A1IR7 H32  H32 H  0 1 N N N N N N 0.407  27.414 -9.301  ? ? ? H32  A1IR7 73 
A1IR7 H33  H33 H  0 1 N N N N N N -1.482 28.187 -8.023  ? ? ? H33  A1IR7 74 
A1IR7 H34  H34 H  0 1 N N N N N N -5.394 27.343 -9.490  ? ? ? H34  A1IR7 75 
A1IR7 H35  H35 H  0 1 N N N N N N -4.852 25.518 -11.957 ? ? ? H35  A1IR7 76 
A1IR7 H36  H36 H  0 1 N N N N N N -5.694 27.103 -11.885 ? ? ? H36  A1IR7 77 
A1IR7 H37  H37 H  0 1 N N N N N N -4.278 26.887 -12.969 ? ? ? H37  A1IR7 78 
A1IR7 H38  H38 H  0 1 N N N N N N -4.307 29.260 -7.296  ? ? ? H38  A1IR7 79 
A1IR7 H39  H39 H  0 1 N N N N N N -4.995 27.610 -7.122  ? ? ? H39  A1IR7 80 
A1IR7 H40  H40 H  0 1 N N N N N N -3.346 27.965 -6.504  ? ? ? H40  A1IR7 81 
A1IR7 H41  H41 H  0 1 N N N N N N -2.430 24.830 -15.487 ? ? ? H41  A1IR7 82 
A1IR7 H42  H42 H  0 1 N N N N N N -0.744 24.463 -15.985 ? ? ? H42  A1IR7 83 
A1IR7 H43  H43 H  0 1 N N N N N N -1.594 22.508 -15.469 ? ? ? H43  A1IR7 84 
A1IR7 H8   H8  H  0 1 N N N N N N 0.207  26.847 -10.994 ? ? ? H8   A1IR7 85 
# 
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 
A1IR7 C10  C09  SING N N 1  
A1IR7 C13  C12  DOUB Y N 2  
A1IR7 C13  C14  SING Y N 3  
A1IR7 C15  C14  SING N N 4  
A1IR7 C17  N07  SING N N 5  
A1IR7 C17  RU18 SING N N 6  
A1IR7 C17  N32  SING N N 7  
A1IR7 C21  C22  SING N N 8  
A1IR7 C21  RU18 DOUB N N 9  
A1IR7 C22  C23  DOUB Y N 10 
A1IR7 C22  C31  SING Y N 11 
A1IR7 C26  C25  SING N N 12 
A1IR7 C28  C23  SING Y N 13 
A1IR7 C28  C29  DOUB Y N 14 
A1IR7 O01  S02  DOUB N N 15 
A1IR7 S02  N03  SING N N 16 
A1IR7 S02  N43  SING N N 17 
A1IR7 S02  O44  DOUB N N 18 
A1IR7 N03  C04  SING N N 19 
A1IR7 C04  C05  SING N N 20 
A1IR7 C05  C06  SING N N 21 
A1IR7 C05  N32  SING N N 22 
A1IR7 C06  N07  SING N N 23 
A1IR7 C06  C42  SING N N 24 
A1IR7 N07  C08  SING N N 25 
A1IR7 C08  C09  SING Y N 26 
A1IR7 C08  C14  DOUB Y N 27 
A1IR7 C09  C11  DOUB Y N 28 
A1IR7 C11  C12  SING Y N 29 
A1IR7 C12  C16  SING N N 30 
A1IR7 RU18 O24  SING N N 31 
A1IR7 C23  O24  SING N N 32 
A1IR7 O24  C25  SING N N 33 
A1IR7 C25  C27  SING N N 34 
A1IR7 C29  C30  SING Y N 35 
A1IR7 C30  C31  DOUB Y N 36 
A1IR7 N32  C33  SING N N 37 
A1IR7 C33  C34  DOUB Y N 38 
A1IR7 C33  C39  SING Y N 39 
A1IR7 C34  C35  SING N N 40 
A1IR7 C34  C36  SING Y N 41 
A1IR7 C36  C37  DOUB Y N 42 
A1IR7 C37  C38  SING Y N 43 
A1IR7 C37  C41  SING N N 44 
A1IR7 C38  C39  DOUB Y N 45 
A1IR7 C39  C40  SING N N 46 
A1IR7 C42  N43  SING N N 47 
A1IR7 RU18 CL20 SING N N 48 
A1IR7 C10  H1   SING N N 49 
A1IR7 C10  H2   SING N N 50 
A1IR7 C10  H3   SING N N 51 
A1IR7 C13  H4   SING N N 52 
A1IR7 C15  H5   SING N N 53 
A1IR7 C15  H6   SING N N 54 
A1IR7 C15  H7   SING N N 55 
A1IR7 C26  H11  SING N N 56 
A1IR7 C26  H12  SING N N 57 
A1IR7 C26  H13  SING N N 58 
A1IR7 C28  H14  SING N N 59 
A1IR7 N03  H15  SING N N 60 
A1IR7 C04  H16  SING N N 61 
A1IR7 C04  H17  SING N N 62 
A1IR7 C05  H18  SING N N 63 
A1IR7 C06  H19  SING N N 64 
A1IR7 C11  H20  SING N N 65 
A1IR7 C16  H21  SING N N 66 
A1IR7 C16  H22  SING N N 67 
A1IR7 C16  H23  SING N N 68 
A1IR7 C25  H24  SING N N 69 
A1IR7 C27  H25  SING N N 70 
A1IR7 C27  H26  SING N N 71 
A1IR7 C27  H27  SING N N 72 
A1IR7 C29  H28  SING N N 73 
A1IR7 C30  H29  SING N N 74 
A1IR7 C31  H30  SING N N 75 
A1IR7 C35  H31  SING N N 76 
A1IR7 C35  H32  SING N N 77 
A1IR7 C36  H33  SING N N 78 
A1IR7 C38  H34  SING N N 79 
A1IR7 C40  H35  SING N N 80 
A1IR7 C40  H36  SING N N 81 
A1IR7 C40  H37  SING N N 82 
A1IR7 C41  H38  SING N N 83 
A1IR7 C41  H39  SING N N 84 
A1IR7 C41  H40  SING N N 85 
A1IR7 C42  H41  SING N N 86 
A1IR7 C42  H42  SING N N 87 
A1IR7 N43  H43  SING N N 88 
A1IR7 RU18 CL19 SING N N 89 
A1IR7 C35  H8   SING N N 90 
# 
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 
A1IR7 InChI            InChI                1.06  "InChI=1S/C23H31N4O2S.C10H12O.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;3-8H,1-2H3;2*1H;/q;;;;+4/p-2/t20-,21-;;;;/m1..../s1" 
A1IR7 InChIKey         InChI                1.06  IQBORUPCKIOGRA-ZPVXIRCVSA-L                                                                                                                                                                                                                                
A1IR7 SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1OC(C)C.Cc2cc(C)c(N3CN([C@@H]4CN[S](=O)(=O)NC[C@@H]34)c5c(C)cc(C)cc5C)c(C)c2.Cl[Ru++]Cl"                                                                                                                                                          
A1IR7 SMILES           CACTVS               3.385 "Cc1ccccc1OC(C)C.Cc2cc(C)c(N3CN([CH]4CN[S](=O)(=O)NC[CH]34)c5c(C)cc(C)cc5C)c(C)c2.Cl[Ru++]Cl"                                                                                                                                                              
A1IR7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)N2[C@@H]3CNS(=O)(=O)NC[C@H]3N([C]2[Ru+2]4(=[C]c5ccccc5O4C(C)C)(Cl)Cl)c6c(cc(cc6C)C)C)C"                                                                                                                                                    
A1IR7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)N2C3CNS(=O)(=O)NCC3N([C]2[Ru+2]4(=[C]c5ccccc5O4C(C)C)(Cl)Cl)c6c(cc(cc6C)C)C)C"                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IR7 
_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$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydroimidazo[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 
A1IR7 "Create component" 2024-10-23 PDBE 
A1IR7 "Initial release"  2025-10-22 RCSB 
# 
