data_4IR # _chem_comp.id 4IR _chem_comp.name "{N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H45 Cl Ir N5 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III)" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2011-02-04 _chem_comp.pdbx_modified_date 2021-03-13 _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 807.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4IR _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 3PK2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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.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 4IR CL1 CL1 CL 0 0 N N N 28.212 28.364 -16.481 28.212 28.364 -16.481 CL1 4IR 1 4IR IR1 IR1 IR 2 0 N N N 28.790 26.237 -16.141 28.790 26.237 -16.141 IR1 4IR 2 4IR C1 C1 C 0 1 N N N 15.414 29.475 -8.493 15.414 29.475 -8.493 C1 4IR 3 4IR N1 N1 N 0 1 N N N 16.445 29.465 -7.502 16.445 29.465 -7.502 N1 4IR 4 4IR O1 O1 O 0 1 N N N 14.036 29.399 -8.185 14.036 29.399 -8.185 O1 4IR 5 4IR S1 S1 S 0 1 N N N 17.814 26.752 -8.597 17.814 26.752 -8.597 S1 4IR 6 4IR C2 C2 C 0 1 N N R 17.711 29.327 -8.186 17.711 29.327 -8.186 C2 4IR 7 4IR N2 N2 N 0 1 N N N 15.972 29.170 -9.778 15.972 29.170 -9.778 N2 4IR 8 4IR O2 O2 O 0 1 N N N 19.682 26.065 -15.036 19.682 26.065 -15.036 O2 4IR 9 4IR S2 S2 S 0 1 N N N 25.959 26.686 -15.459 25.959 26.686 -15.459 S2 4IR 10 4IR C3 C3 C 0 1 N N N 18.417 28.103 -7.641 18.417 28.103 -7.641 C3 4IR 11 4IR N3 N3 N 0 1 N N N 20.948 24.146 -14.127 20.948 24.146 -14.127 N3 4IR 12 4IR O3 O3 O 0 1 N N N 26.136 26.566 -16.931 26.136 26.566 -16.931 O3 4IR 13 4IR C4 C4 C 0 1 N N S 17.417 29.102 -9.675 17.417 29.102 -9.675 C4 4IR 14 4IR N4 N4 N 0 1 N N N 27.181 25.993 -14.704 27.181 25.993 -14.704 N4 4IR 15 4IR O4 O4 O 0 1 N N N 25.871 28.122 -15.075 25.871 28.122 -15.075 O4 4IR 16 4IR C5 C5 C 0 1 N N S 17.988 27.740 -10.068 17.988 27.740 -10.068 C5 4IR 17 4IR N5 N5 N 0 1 N N N 29.786 26.616 -14.227 29.786 26.616 -14.227 N5 4IR 18 4IR C6 C6 C 0 1 N N N 17.320 27.081 -11.283 17.320 27.081 -11.283 C6 4IR 19 4IR C7 C7 C 0 1 N N N 18.183 25.992 -11.925 18.183 25.992 -11.925 C7 4IR 20 4IR C8 C8 C 0 1 N N N 17.514 25.357 -13.147 17.514 25.357 -13.147 C8 4IR 21 4IR C9 C9 C 0 1 N N N 18.378 24.282 -13.810 18.378 24.282 -13.810 C9 4IR 22 4IR C10 C10 C 0 1 N N N 19.713 24.890 -14.223 19.713 24.890 -14.223 C10 4IR 23 4IR C11 C11 C 0 1 Y N N 22.141 24.703 -14.461 22.141 24.703 -14.461 C11 4IR 24 4IR C12 C12 C 0 1 Y N N 22.349 26.050 -14.187 22.349 26.050 -14.187 C12 4IR 25 4IR C13 C13 C 0 1 Y N N 23.558 26.657 -14.506 23.558 26.657 -14.506 C13 4IR 26 4IR C14 C14 C 0 1 Y N N 23.162 23.951 -15.055 23.162 23.951 -15.055 C14 4IR 27 4IR C15 C15 C 0 1 Y N N 24.388 24.563 -15.374 24.388 24.563 -15.374 C15 4IR 28 4IR C16 C16 C 0 1 Y N N 24.588 25.926 -15.090 24.588 25.926 -15.090 C16 4IR 29 4IR C17 C17 C 0 1 N N N 30.484 26.229 -17.399 30.484 26.229 -17.399 C17 4IR 30 4IR C18 C18 C 0 1 N N N 30.327 24.913 -16.707 30.327 24.913 -16.707 C18 4IR 31 4IR C19 C19 C 0 1 N N N 28.986 24.355 -17.062 28.986 24.355 -17.062 C19 4IR 32 4IR C20 C20 C 0 1 N N N 28.320 25.323 -17.980 28.320 25.323 -17.980 C20 4IR 33 4IR C21 C21 C 0 1 N N N 29.247 26.479 -18.186 29.247 26.479 -18.186 C21 4IR 34 4IR C22 C22 C 0 1 N N N 31.674 27.172 -17.284 31.674 27.172 -17.284 C22 4IR 35 4IR C23 C23 C 0 1 N N N 31.325 24.273 -15.752 31.325 24.273 -15.752 C23 4IR 36 4IR C24 C24 C 0 1 N N N 28.387 23.058 -16.535 28.387 23.058 -16.535 C24 4IR 37 4IR C25 C25 C 0 1 N N N 26.913 25.191 -18.547 26.913 25.191 -18.547 C25 4IR 38 4IR C26 C26 C 0 1 N N N 28.951 27.729 -19.004 28.951 27.729 -19.004 C26 4IR 39 4IR C27 C27 C 0 1 N N N 27.452 26.622 -13.388 27.452 26.622 -13.388 C27 4IR 40 4IR C28 C28 C 0 1 N N N 28.936 26.839 -13.080 28.936 26.839 -13.080 C28 4IR 41 4IR HN1 HN1 H 0 1 N N N 16.314 29.540 -6.513 16.314 29.540 -6.514 HN1 4IR 42 4IR H2 H2 H 0 1 N N N 18.338 30.221 -8.055 18.338 30.221 -8.055 H2 4IR 43 4IR HN2 HN2 H 0 1 N N N 15.446 29.026 -10.616 15.446 29.026 -10.616 HN2 4IR 44 4IR H3 H3 H 0 1 N N N 18.175 27.960 -6.577 18.175 27.961 -6.577 H3 4IR 45 4IR H3A H3A H 0 1 N N N 19.506 28.202 -7.759 19.506 28.202 -7.759 H3A 4IR 46 4IR HN3 HN3 H 0 1 N N N 20.924 23.199 -13.807 20.924 23.199 -13.807 HN3 4IR 47 4IR H4 H4 H 0 1 N N N 17.893 29.894 -10.273 17.893 29.894 -10.273 H4 4IR 48 4IR HN4 HN4 H 0 1 N N N 27.041 25.005 -14.634 27.041 25.005 -14.634 HN4 4IR 49 4IR H5 H5 H 0 1 N N N 19.068 27.837 -10.255 19.068 27.837 -10.255 H5 4IR 50 4IR HN5 HN5 H 0 1 N N N 30.359 27.427 -14.340 30.359 27.427 -14.340 HN5 4IR 51 4IR HN5A HN5A H 0 0 N N N 30.364 25.825 -14.025 30.364 25.825 -14.026 HN5A 4IR 52 4IR H6 H6 H 0 1 N N N 16.371 26.630 -10.959 16.371 26.630 -10.959 H6 4IR 53 4IR H6A H6A H 0 1 N N N 17.119 27.857 -12.036 17.119 27.857 -12.036 H6A 4IR 54 4IR H7 H7 H 0 1 N N N 19.138 26.438 -12.238 19.138 26.438 -12.238 H7 4IR 55 4IR H7A H7A H 0 1 N N N 18.372 25.206 -11.179 18.372 25.206 -11.179 H7A 4IR 56 4IR H8 H8 H 0 1 N N N 16.566 24.898 -12.829 16.566 24.898 -12.829 H8 4IR 57 4IR H8A H8A H 0 1 N N N 17.310 26.147 -13.885 17.310 26.147 -13.885 H8A 4IR 58 4IR H9 H9 H 0 1 N N N 18.553 23.461 -13.099 18.553 23.461 -13.099 H9 4IR 59 4IR H9A H9A H 0 1 N N N 17.861 23.893 -14.699 17.861 23.893 -14.700 H9A 4IR 60 4IR H12 H12 H 0 1 N N N 21.565 26.629 -13.723 21.565 26.629 -13.722 H12 4IR 61 4IR H13 H13 H 0 1 N N N 23.700 27.707 -14.298 23.699 27.707 -14.298 H13 4IR 62 4IR H14 H14 H 0 1 N N N 23.009 22.903 -15.268 23.009 22.903 -15.268 H14 4IR 63 4IR H15 H15 H 0 1 N N N 25.175 23.986 -15.837 25.175 23.986 -15.837 H15 4IR 64 4IR H18 H18 H 0 1 N N N 31.173 24.375 -16.254 31.173 24.375 -16.254 H18 4IR 65 4IR H19 H19 H 0 1 N N N 28.644 23.328 -16.868 28.644 23.328 -16.868 H19 4IR 66 4IR H20 H20 H 0 1 N N N 27.455 25.099 -18.622 27.455 25.099 -18.622 H20 4IR 67 4IR H22 H22 H 0 1 N N N 31.501 28.060 -17.909 31.500 28.060 -17.909 H22 4IR 68 4IR H22A H22A H 0 0 N N N 31.797 27.481 -16.235 31.797 27.480 -16.235 H22A 4IR 69 4IR H22B H22B H 0 0 N N N 32.584 26.657 -17.624 32.584 26.656 -17.624 H22B 4IR 70 4IR H23 H23 H 0 1 N N N 30.932 23.306 -15.404 30.932 23.306 -15.404 H23 4IR 71 4IR H23A H23A H 0 0 N N N 32.281 24.114 -16.273 32.281 24.114 -16.273 H23A 4IR 72 4IR H23B H23B H 0 0 N N N 31.484 24.937 -14.889 31.484 24.937 -14.889 H23B 4IR 73 4IR H24 H24 H 0 1 N N N 27.389 22.909 -16.974 27.389 22.910 -16.974 H24 4IR 74 4IR H24A H24A H 0 0 N N N 29.038 22.215 -16.811 29.038 22.215 -16.811 H24A 4IR 75 4IR H24B H24B H 0 0 N N N 28.302 23.112 -15.440 28.302 23.112 -15.440 H24B 4IR 76 4IR H25 H25 H 0 1 N N N 26.695 26.055 -19.192 26.695 26.055 -19.192 H25 4IR 77 4IR H25A H25A H 0 0 N N N 26.841 24.265 -19.137 26.841 24.265 -19.137 H25A 4IR 78 4IR H25B H25B H 0 0 N N N 26.187 25.157 -17.721 26.187 25.157 -17.722 H25B 4IR 79 4IR H26 H26 H 0 1 N N N 27.962 27.633 -19.477 27.962 27.633 -19.476 H26 4IR 80 4IR H26A H26A H 0 0 N N N 28.958 28.609 -18.344 28.958 28.609 -18.344 H26A 4IR 81 4IR H26B H26B H 0 0 N N N 29.719 27.848 -19.782 29.719 27.848 -19.782 H26B 4IR 82 4IR H27 H27 H 0 1 N N N 26.950 27.601 -13.365 26.950 27.601 -13.365 H27 4IR 83 4IR H27A H27A H 0 0 N N N 27.030 25.975 -12.605 27.030 25.975 -12.605 H27A 4IR 84 4IR H28 H28 H 0 1 N N N 29.234 26.144 -12.281 29.234 26.144 -12.281 H28 4IR 85 4IR H28A H28A H 0 0 N N N 29.075 27.874 -12.736 29.075 27.874 -12.736 H28A 4IR 86 # # 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 4IR C1 N1 SING N N 1 4IR C1 O1 DOUB N N 2 4IR C1 N2 SING N N 3 4IR N1 C2 SING N N 4 4IR N1 HN1 SING N N 5 4IR S1 C3 SING N N 6 4IR S1 C5 SING N N 7 4IR C2 C3 SING N N 8 4IR C2 C4 SING N N 9 4IR C2 H2 SING N N 10 4IR N2 C4 SING N N 11 4IR N2 HN2 SING N N 12 4IR O2 C10 DOUB N N 13 4IR S2 O3 DOUB N N 14 4IR S2 N4 SING N N 15 4IR S2 O4 DOUB N N 16 4IR S2 C16 SING N N 17 4IR C3 H3 SING N N 18 4IR C3 H3A SING N N 19 4IR N3 C10 SING N N 20 4IR N3 C11 SING N N 21 4IR N3 HN3 SING N N 22 4IR C4 C5 SING N N 23 4IR C4 H4 SING N N 24 4IR N4 C27 SING N N 25 4IR N4 HN4 SING N N 26 4IR C5 C6 SING N N 27 4IR C5 H5 SING N N 28 4IR N5 C28 SING N N 29 4IR N5 HN5 SING N N 30 4IR N5 HN5A SING N N 31 4IR C6 C7 SING N N 32 4IR C6 H6 SING N N 33 4IR C6 H6A SING N N 34 4IR C7 C8 SING N N 35 4IR C7 H7 SING N N 36 4IR C7 H7A SING N N 37 4IR C8 C9 SING N N 38 4IR C8 H8 SING N N 39 4IR C8 H8A SING N N 40 4IR C9 C10 SING N N 41 4IR C9 H9 SING N N 42 4IR C9 H9A SING N N 43 4IR C11 C12 DOUB Y N 44 4IR C11 C14 SING Y N 45 4IR C12 C13 SING Y N 46 4IR C12 H12 SING N N 47 4IR C13 C16 DOUB Y N 48 4IR C13 H13 SING N N 49 4IR C14 C15 DOUB Y N 50 4IR C14 H14 SING N N 51 4IR C15 C16 SING Y N 52 4IR C15 H15 SING N N 53 4IR C17 C18 SING N N 54 4IR C17 C21 DOUB N N 55 4IR C17 C22 SING N N 56 4IR C18 C19 SING N N 57 4IR C18 C23 SING N N 58 4IR C18 H18 SING N N 59 4IR C19 C20 SING N N 60 4IR C19 C24 SING N N 61 4IR C19 H19 SING N N 62 4IR C20 C21 SING N N 63 4IR C20 C25 SING N N 64 4IR C20 H20 SING N N 65 4IR C21 C26 SING N N 66 4IR C22 H22 SING N N 67 4IR C22 H22A SING N N 68 4IR C22 H22B SING N N 69 4IR C23 H23 SING N N 70 4IR C23 H23A SING N N 71 4IR C23 H23B SING N N 72 4IR C24 H24 SING N N 73 4IR C24 H24A SING N N 74 4IR C24 H24B SING N N 75 4IR C25 H25 SING N N 76 4IR C25 H25A SING N N 77 4IR C25 H25B SING N N 78 4IR C26 H26 SING N N 79 4IR C26 H26A SING N N 80 4IR C26 H26B SING N N 81 4IR C27 C28 SING N N 82 4IR C27 H27 SING N N 83 4IR C27 H27A SING N N 84 4IR C28 H28 SING N N 85 4IR C28 H28A SING N N 86 4IR IR1 CL1 SING N N 87 4IR IR1 N4 SING N N 88 4IR IR1 N5 SING N N 89 4IR IR1 C21 SING N N 90 4IR IR1 C17 SING N N 91 4IR IR1 C18 SING N N 92 4IR IR1 C19 SING N N 93 4IR IR1 C20 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 4IR SMILES ACDLabs 12.01 "Cl[Ir+2]45678(N(S(=O)(=O)c3ccc(NC(=O)CCCCC2SCC1NC(=O)NC12)cc3)CCN4)c9(c5(C6(C7(C89C)C)C)C)C" 4IR InChI InChI 1.03 "InChI=1S/C18H27N5O4S2.C10H18.ClH.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-6-7(2)9(4)10(5)8(6)3;;/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);6-8H,1-5H3;1H;/q;;;+3/p-1/t14-,15-,17-;6-,7+,8-;;/m0.../s1" 4IR InChIKey InChI 1.03 OPJZDGOSRZOXTM-DYKJULMGSA-M 4IR SMILES_CANONICAL CACTVS 3.385 "CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)(Cl)|[C@@H]1(C)C|4(=C|5(C)[C@@H]2|6C)C" 4IR SMILES CACTVS 3.385 "CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)(Cl)|[CH]1(C)C|4(=C|5(C)[CH]2|6C)C" 4IR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl)C" 4IR SMILES "OpenEye OEToolkits" 1.7.6 "C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C" # _pdbx_chem_comp_identifier.comp_id 4IR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(2+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4IR "Create component" 2011-02-04 RCSB 4IR "Modify aromatic_flag" 2011-06-04 RCSB 4IR "Modify descriptor" 2011-06-04 RCSB 4IR "Other modification" 2018-06-29 RCSB 4IR "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4IR _pdbx_chem_comp_synonyms.name "N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##