data_9TH # _chem_comp.id 9TH _chem_comp.name "pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 Cl Ir N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2013-02-27 _chem_comp.pdbx_modified_date 2026-08-27 _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 765.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3ZP9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_comp_type "metal-containing ligand" _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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 9TH CL CL CL -1 0 N N N N N N 20.926 7.264 9.807 0.483 -0.681 3.881 CL 9TH 1 9TH C21 C21 C 0 1 N N N N N N 16.880 7.595 11.850 1.433 1.592 0.090 C21 9TH 2 9TH C22 C22 C 0 1 Y N N N N N 17.706 6.627 12.626 0.480 0.486 -0.265 C22 9TH 3 9TH C23 C23 C 0 1 Y N N N N N 17.122 5.559 13.300 -0.827 0.697 -0.692 C23 9TH 4 9TH N21 N21 N 0 1 Y N N N N N 19.092 6.744 12.714 0.935 -0.724 -0.013 N21 9TH 5 9TH C24 C24 C 0 1 Y N N N N N 19.898 5.848 13.399 0.181 -1.760 -0.368 C24 9TH 6 9TH C25 C25 C 0 1 Y N N N N N 19.330 4.800 14.091 -1.130 -1.640 -0.769 C25 9TH 7 9TH C26 C26 C 0 1 Y N N N N N 17.936 4.674 14.036 -1.675 -0.386 -0.999 C26 9TH 8 9TH C27 C27 C 0 1 Y N N N N N 17.263 3.570 14.709 -3.137 -0.212 -1.375 C27 9TH 9 9TH C28 C28 C 0 1 Y N N N N N 18.009 2.546 15.304 -3.810 1.008 -1.183 C28 9TH 10 9TH C29 C29 C 0 1 Y N N N N N 17.415 1.444 15.967 -5.157 1.158 -1.458 C29 9TH 11 9TH C30 C30 C 0 1 Y N N N N N 15.884 3.497 14.827 -3.929 -1.286 -1.828 C30 9TH 12 9TH C31 C31 C 0 1 Y N N N N N 15.298 2.382 15.502 -5.276 -1.144 -2.109 C31 9TH 13 9TH C32 C32 C 0 1 Y N N N N N 16.040 1.325 16.094 -5.893 0.084 -1.930 C32 9TH 14 9TH S1 S1 S 0 1 N N N N N N 15.430 0.023 16.931 -7.616 0.296 -2.271 S1 9TH 15 9TH O1 O1 O 0 1 N N N N N N 15.969 0.121 18.268 -7.760 1.520 -2.987 O1 9TH 16 9TH O2 O2 O 0 1 N N N N N N 13.989 0.190 16.867 -8.114 -0.906 -2.856 O2 9TH 17 9TH N2 N2 N 0 1 N N N N N N 15.888 -1.341 16.268 -8.372 0.480 -0.870 N2 9TH 18 9TH N3 N3 N -1 1 N N N N N N 17.889 8.419 11.159 2.327 1.200 1.191 N3 9TH 19 9TH S2 S2 S 0 1 N N N N N N 17.809 8.242 9.626 3.867 1.781 1.194 S2 9TH 20 9TH O3 O3 O 0 1 N N N N N N 18.756 9.207 9.110 4.385 1.763 2.537 O3 9TH 21 9TH O4 O4 O 0 1 N N N N N N 18.274 6.908 9.327 3.879 3.083 0.573 O4 9TH 22 9TH C13 C13 C 0 1 Y N N N N N 16.266 8.408 9.123 4.901 0.713 0.234 C13 9TH 23 9TH C14 C14 C 0 1 Y N N N N N 15.658 9.678 9.119 6.008 1.237 -0.410 C14 9TH 24 9TH C15 C15 C 0 1 Y N N N N N 14.325 9.804 8.690 6.822 0.399 -1.152 C15 9TH 25 9TH C16 C16 C 0 1 Y N N N N N 13.599 8.677 8.274 6.543 -0.943 -1.240 C16 9TH 26 9TH C17 C17 C 0 1 Y N N N N N 14.211 7.415 8.274 5.450 -1.460 -0.590 C17 9TH 27 9TH C18 C18 C 0 1 Y N N N N N 15.541 7.283 8.701 4.623 -0.639 0.157 C18 9TH 28 9TH C1 C1 C -1 1 N N N N N N 19.277 9.848 13.115 1.593 -1.879 3.757 C1 9TH 29 9TH C11 C11 C 0 1 N N N N N N 17.897 9.903 13.524 2.258 -3.216 3.959 C11 9TH 30 9TH C3 C3 C 0 1 N N N N N N 19.762 10.613 12.004 0.305 -1.738 3.135 C3 9TH 31 9TH C4 C4 C 0 1 N N N N N N 18.958 11.550 11.131 -0.554 -2.904 2.701 C4 9TH 32 9TH C5 C5 C 0 1 N N N N N N 21.165 10.308 11.916 0.011 -0.326 3.029 C5 9TH 33 9TH C6 C6 C 0 1 N N N N N N 22.079 10.897 10.888 -1.277 0.319 2.556 C6 9TH 34 9TH C7 C7 C 0 1 N N N N N N 21.529 9.360 12.970 1.132 0.388 3.594 C7 9TH 35 9TH C8 C8 C 0 1 N N N N N N 22.887 8.799 13.207 1.217 1.888 3.786 C8 9TH 36 9TH C9 C9 C 0 1 N N N N N N 20.323 9.051 13.757 2.115 -0.580 4.024 C9 9TH 37 9TH C10 C10 C 0 1 N N N N N N 20.188 8.139 14.936 3.456 -0.363 4.674 C10 9TH 38 9TH IR IR IR ? 0 N N N N N N 20.046 8.428 11.734 1.851 -0.835 1.898 IR 9TH 39 9TH H211 H211 H 0 0 N N N N N N 16.235 7.073 11.128 0.927 2.395 0.353 H211 9TH 40 9TH H212 H212 H 0 0 N N N N N N 16.260 8.209 12.519 1.968 1.814 -0.708 H212 9TH 41 9TH H23 H23 H 0 1 N N N N N N 16.053 5.409 13.260 -1.138 1.573 -0.776 H23 9TH 42 9TH H24 H24 H 0 1 N N N N N N 20.971 5.971 13.390 0.528 -2.631 -0.220 H24 9TH 43 9TH H25 H25 H 0 1 N N N N N N 19.935 4.104 14.653 -1.629 -2.421 -0.930 H25 9TH 44 9TH H28 H28 H 0 1 N N N N N N 19.087 2.598 15.255 -3.342 1.752 -0.857 H28 9TH 45 9TH H30 H30 H 0 1 N N N N N N 15.259 4.274 14.413 -3.539 -2.129 -1.961 H30 9TH 46 9TH H29 H29 H 0 1 N N N N N N 18.050 0.677 16.384 -5.570 1.990 -1.333 H29 9TH 47 9TH H31 H31 H 0 1 N N N N N N 14.221 2.340 15.566 -5.764 -1.878 -2.426 H31 9TH 48 9TH H21N H21N H 0 0 N N N N N N 15.510 -2.108 16.787 -8.053 1.120 -0.391 H21N 9TH 49 9TH H14 H14 H 0 1 N N N N N N 16.211 10.548 9.443 6.201 2.152 -0.353 H14 9TH 50 9TH H18 H18 H 0 1 N N N N N N 16.010 6.310 8.705 3.882 -0.997 0.597 H18 9TH 51 9TH H15 H15 H 0 1 N N N N N N 13.855 10.777 8.680 7.570 0.753 -1.598 H15 9TH 52 9TH H16 H16 H 0 1 N N N N N N 12.572 8.781 7.955 7.102 -1.509 -1.748 H16 9TH 53 9TH H17 H17 H 0 1 N N N N N N 13.659 6.546 7.946 5.261 -2.379 -0.652 H17 9TH 54 9TH H11C H11C H 0 0 N N N N N N 17.744 9.243 14.391 3.156 -3.102 4.304 H11C 9TH 55 9TH H12C H12C H 0 0 N N N N N N 17.637 10.936 13.799 2.309 -3.688 3.111 H12C 9TH 56 9TH H13C H13C H 0 0 N N N N N N 17.255 9.572 12.694 1.741 -3.745 4.589 H13C 9TH 57 9TH H41C H41C H 0 0 N N N N N N 19.612 11.988 10.363 -1.386 -2.583 2.317 H41C 9TH 58 9TH H42C H42C H 0 0 N N N N N N 18.145 10.991 10.644 -0.759 -3.461 3.469 H42C 9TH 59 9TH H43C H43C H 0 0 N N N N N N 18.531 12.353 11.751 -0.083 -3.433 2.038 H43C 9TH 60 9TH H61C H61C H 0 0 N N N N N N 23.097 10.506 11.034 -1.869 0.480 3.311 H61C 9TH 61 9TH H62C H62C H 0 0 N N N N N N 21.723 10.627 9.883 -1.726 -0.264 1.925 H62C 9TH 62 9TH H63C H63C H 0 0 N N N N N N 22.089 11.992 10.991 -1.084 1.165 2.123 H63C 9TH 63 9TH H81C H81C H 0 0 N N N N N N 22.856 8.114 14.067 2.143 2.167 3.823 H81C 9TH 64 9TH H82C H82C H 0 0 N N N N N N 23.218 8.250 12.313 0.778 2.133 4.617 H82C 9TH 65 9TH H83C H83C H 0 0 N N N N N N 23.591 9.618 13.415 0.780 2.346 3.050 H83C 9TH 66 9TH H101 H101 H 0 0 N N N N N N 21.166 7.691 15.167 3.592 0.578 4.861 H101 9TH 67 9TH H102 H102 H 0 0 N N N N N N 19.833 8.713 15.805 4.158 -0.677 4.081 H102 9TH 68 9TH H103 H103 H 0 0 N N N N N N 19.466 7.343 14.703 3.497 -0.859 5.508 H103 9TH 69 9TH H22N H22N H 0 0 N N N N N N 15.557 -1.381 15.325 -8.520 -0.262 -0.461 H22N 9TH 70 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag 9TH CL IR SING N N 1 Y N 9TH C21 C22 SING N N 2 N N 9TH C21 N3 SING N N 3 N N 9TH C22 C23 SING Y N 4 N N 9TH C22 N21 DOUB Y N 5 N N 9TH C23 C26 DOUB Y N 6 N N 9TH N21 C24 SING Y N 7 N N 9TH N21 IR SING N N 8 Y N 9TH C24 C25 DOUB Y N 9 N N 9TH C25 C26 SING Y N 10 N N 9TH C26 C27 SING N N 11 N N 9TH C27 C28 SING Y N 12 N N 9TH C27 C30 DOUB Y N 13 N N 9TH C28 C29 DOUB Y N 14 N N 9TH C29 C32 SING Y N 15 N N 9TH C30 C31 SING Y N 16 N N 9TH C31 C32 DOUB Y N 17 N N 9TH C32 S1 SING N N 18 N N 9TH S1 O1 DOUB N N 19 N N 9TH S1 O2 DOUB N N 20 N N 9TH S1 N2 SING N N 21 N N 9TH N3 S2 SING N N 22 N N 9TH N3 IR SING N N 23 Y N 9TH S2 O3 DOUB N N 24 N N 9TH S2 O4 DOUB N N 25 N N 9TH S2 C13 SING N N 26 N N 9TH C13 C14 SING Y N 27 N N 9TH C13 C18 DOUB Y N 28 N N 9TH C14 C15 DOUB Y N 29 N N 9TH C15 C16 SING Y N 30 N N 9TH C16 C17 DOUB Y N 31 N N 9TH C17 C18 SING Y N 32 N N 9TH C1 C11 SING N N 33 N N 9TH C1 C3 SING Y N 34 N N 9TH C1 C9 SING Y N 35 N N 9TH C1 IR SING N N 36 Y Y 9TH C3 C4 SING N N 37 N N 9TH C3 C5 DOUB Y N 38 N N 9TH C3 IR SING N N 39 Y Y 9TH C5 C6 SING N N 40 N N 9TH C5 C7 SING Y N 41 N N 9TH C5 IR SING N N 42 Y Y 9TH C7 C8 SING N N 43 N N 9TH C7 C9 DOUB Y N 44 N N 9TH C7 IR SING N N 45 Y Y 9TH C9 C10 SING N N 46 N N 9TH C9 IR SING N N 47 Y Y 9TH C21 H211 SING N N 48 N N 9TH C21 H212 SING N N 49 N N 9TH C23 H23 SING N N 50 N N 9TH C24 H24 SING N N 51 N N 9TH C25 H25 SING N N 52 N N 9TH C28 H28 SING N N 53 N N 9TH C30 H30 SING N N 54 N N 9TH C29 H29 SING N N 55 N N 9TH C31 H31 SING N N 56 N N 9TH N2 H21N SING N N 57 N N 9TH N2 H22N SING N N 58 N N 9TH C14 H14 SING N N 59 N N 9TH C18 H18 SING N N 60 N N 9TH C15 H15 SING N N 61 N N 9TH C16 H16 SING N N 62 N N 9TH C17 H17 SING N N 63 N N 9TH C11 H11C SING N N 64 N N 9TH C11 H12C SING N N 65 N N 9TH C11 H13C SING N N 66 N N 9TH C4 H41C SING N N 67 N N 9TH C4 H42C SING N N 68 N N 9TH C4 H43C SING N N 69 N N 9TH C6 H61C SING N N 70 N N 9TH C6 H62C SING N N 71 N N 9TH C6 H63C SING N N 72 N N 9TH C8 H81C SING N N 73 N N 9TH C8 H82C SING N N 74 N N 9TH C8 H83C SING N N 75 N N 9TH C10 H101 SING N N 76 N N 9TH C10 H102 SING N N 77 N N 9TH C10 H103 SING N N 78 N N # 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 9TH SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]9876([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9(c8(c7(C)[C-]56C)C)C)C" 9TH InChI InChI 1.03 "InChI=1S/C18H16N3O4S2.C10H15.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18;1-6-7(2)9(4)10(5)8(6)3;;/h1-12H,13H2,(H2,19,22,23);1-5H3;1H;/q2*-1;;+3/p-1" 9TH InChIKey InChI 1.03 XWFVBMXQNDOMCI-UHFFFAOYSA-M 9TH SMILES_CANONICAL CACTVS 3.385 "[Cl-].[Ir+3].C[C-]1C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C[N-][S](=O)(=O)c4ccccc4)c3" 9TH SMILES CACTVS 3.385 "[Cl-].[Ir+3].C[C-]1C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C[N-][S](=O)(=O)c4ccccc4)c3" 9TH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C-]12C3(=C4([Ir+3]1356(C2(=C54C)C)([N-](CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)[Cl-])C)C" 9TH SMILES "OpenEye OEToolkits" 1.9.2 "C[C-]12C3(=C4([Ir+3]1356(C2(=C54C)C)([N-](CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)[Cl-])C)C" # _pdbx_chem_comp_identifier.comp_id 9TH _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 "chloro[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienylato][4-(2-{[(phenylsulfonyl)amino-kappaN]methyl}pyridin-4-yl-kappaN)benzenesulfonamidato]iridium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9TH "Create component" 2013-02-27 EBI 9TH "Modify charge" 2013-09-03 EBI 9TH "Initial release" 2013-10-30 RCSB 9TH "Modify descriptor" 2014-09-05 RCSB 9TH "Other modification" 2026-07-17 RCSB 9TH "Other modification" 2026-07-31 RCSB 9TH "Modify aromatic_flag" 2026-08-27 RCSB #