data_J0K # _chem_comp.id J0K _chem_comp.name "4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 Cl Ir N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2019-01-10 _chem_comp.pdbx_modified_date 2026-09-01 _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 683.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 6QFU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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 J0K N1 N1 N 0 1 Y N N N N N 17.098 8.491 10.400 17.182 8.157 9.908 N1 J0K 1 J0K C2 C1 C 0 1 Y N N N N N 15.951 10.047 9.019 16.460 9.704 8.200 C2 J0K 2 J0K N3 N2 N 0 1 N N N N N N 15.779 -1.104 16.191 17.105 -1.062 16.425 N3 J0K 3 J0K C4 C2 C 0 1 Y N N N N N 14.705 8.126 9.467 14.821 8.538 9.552 C4 J0K 4 J0K C5 C3 C 0 1 Y N N N N N 15.902 7.649 10.286 15.889 7.918 10.192 C5 J0K 5 J0K C6 C4 C 0 1 N N N N N N 15.988 6.389 11.045 15.629 6.915 11.288 C6 J0K 6 J0K O1 O1 O 0 1 N N N N N N 15.856 0.334 18.161 15.848 0.062 18.184 O1 J0K 7 J0K C13 C5 C 0 1 Y N N N N N 20.377 7.125 12.385 20.499 7.087 12.315 C13 J0K 8 J0K C14 C6 C 0 1 Y N N N N N 20.609 8.073 11.198 20.655 8.049 11.276 C14 J0K 9 J0K C21 C7 C 0 1 N N N N N N 21.419 7.805 9.905 21.460 7.884 10.015 C21 J0K 10 J0K C15 C8 C 0 1 Y N N N N N 19.900 9.386 11.543 19.903 9.202 11.641 C15 J0K 11 J0K C20 C9 C 0 1 N N N N N N 19.887 10.654 10.688 19.794 10.506 10.896 C20 J0K 12 J0K C16 C10 C 0 1 Y N N N N N 19.223 9.229 12.886 19.288 8.949 12.893 C16 J0K 13 J0K C19 C11 C 0 1 N N N N N N 18.454 10.289 13.646 18.438 9.918 13.670 C19 J0K 14 J0K C22 C12 C 0 1 N N N N N N 20.868 5.671 12.516 21.087 5.703 12.391 C22 J0K 15 J0K C17 C13 C -1 1 Y N N N N N 19.509 7.861 13.409 19.655 7.648 13.309 C17 J0K 16 J0K C18 C14 C 0 1 N N N N N N 19.075 7.302 14.734 19.233 7.019 14.609 C18 J0K 17 J0K IR1 IR1 IR ? 0 N N N N N N 18.560 7.738 11.539 18.560 7.519 11.431 IR1 J0K 18 J0K CL1 CL1 CL -1 0 N N N N N N 19.262 5.938 10.113 18.860 5.707 9.869 CL1 J0K 19 J0K C1 C15 C 0 1 Y N N N N N 17.033 9.625 9.756 17.433 9.012 8.902 C1 J0K 20 J0K O5 O2 O 0 1 N N N N N N 13.782 9.752 8.102 14.127 10.122 7.836 O5 J0K 21 J0K C3 C16 C 0 1 Y N N N N N 14.801 9.314 8.855 15.103 9.457 8.528 C3 J0K 22 J0K S1 S1 S 0 1 N N N N N N 15.255 0.198 16.856 15.795 -0.212 16.786 S1 J0K 23 J0K C10 C17 C 0 1 Y N N N N N 15.822 1.492 15.962 15.871 1.344 15.944 C10 J0K 24 J0K O2 O3 O 0 1 N N N N N N 13.814 0.242 16.701 14.681 -0.936 16.269 O2 J0K 25 J0K C11 C18 C 0 1 Y N N N N N 14.900 2.577 15.605 14.718 1.908 15.418 C11 J0K 26 J0K C12 C19 C 0 1 Y N N N N N 15.396 3.647 14.886 14.791 3.125 14.766 C12 J0K 27 J0K C9 C20 C 0 1 Y N N N N N 17.194 1.656 15.508 17.084 2.006 15.826 C9 J0K 28 J0K C8 C21 C 0 1 Y N N N N N 17.544 2.752 14.769 17.136 3.223 15.173 C8 J0K 29 J0K C23 C22 C 0 1 N N N N N N 17.251 4.937 12.474 16.808 5.166 12.594 C23 J0K 30 J0K C24 C23 C 0 1 N N N N N N 17.051 4.845 13.796 16.060 5.145 13.919 C24 J0K 31 J0K C7 C24 C 0 1 Y N N N N N 16.668 3.718 14.475 15.997 3.803 14.621 C7 J0K 32 J0K N2 N3 N -1 1 N N N N N N 17.203 6.191 11.770 16.726 6.448 11.895 N2 J0K 33 J0K O3 O4 O 0 1 N N N N N N 15.009 5.650 10.990 14.484 6.479 11.462 O3 J0K 34 J0K H1 H1 H 0 1 N N N N N N 16.009 11.013 8.540 16.676 10.315 7.518 H1 J0K 35 J0K H2 H2 H 0 1 N N N N N N 15.367 -1.206 15.286 17.840 -0.707 16.692 H2 J0K 36 J0K H3 H3 H 0 1 N N N N N N 16.774 -1.055 16.101 17.015 -1.905 16.568 H3 J0K 37 J0K H4 H4 H 0 1 N N N N N N 13.811 7.526 9.384 13.927 8.352 9.794 H4 J0K 38 J0K H5 H5 H 0 1 N N N N N N 21.385 8.695 9.259 21.020 8.339 9.279 H5 J0K 39 J0K H6 H6 H 0 1 N N N N N N 22.464 7.582 10.167 21.544 6.944 9.791 H6 J0K 40 J0K H7 H7 H 0 1 N N N N N N 20.984 6.948 9.371 22.345 8.263 10.142 H7 J0K 41 J0K H8 H8 H 0 1 N N N N N N 19.296 11.432 11.194 18.865 10.785 10.853 H8 J0K 42 J0K H9 H9 H 0 1 N N N N N N 20.918 11.011 10.546 20.131 10.409 9.992 H9 J0K 43 J0K H10 H10 H 0 1 N N N N N N 19.438 10.431 9.709 20.310 11.187 11.357 H10 J0K 44 J0K H11 H11 H 0 1 N N N N N N 18.082 9.866 14.591 17.751 9.440 14.161 H11 J0K 45 J0K H12 H12 H 0 1 N N N N N N 19.117 11.140 13.861 18.003 10.543 13.069 H12 J0K 46 J0K H13 H13 H 0 1 N N N N N N 17.604 10.631 13.038 18.995 10.410 14.295 H13 J0K 47 J0K H14 H14 H 0 1 N N N N N N 20.542 5.259 13.482 21.492 5.566 13.263 H14 J0K 48 J0K H15 H15 H 0 1 N N N N N N 20.447 5.067 11.699 21.767 5.585 11.710 H15 J0K 49 J0K H16 H16 H 0 1 N N N N N N 21.966 5.649 12.460 20.386 5.044 12.260 H16 J0K 50 J0K H17 H17 H 0 1 N N N N N N 18.461 8.046 15.263 19.768 7.383 15.333 H17 J0K 51 J0K H18 H18 H 0 1 N N N N N N 18.484 6.388 14.571 19.354 6.058 14.576 H18 J0K 52 J0K H19 H19 H 0 1 N N N N N N 19.962 7.062 15.339 18.297 7.208 14.778 H19 J0K 53 J0K H20 H20 H 0 1 N N N N N N 17.891 10.279 9.806 18.336 9.183 8.685 H20 J0K 54 J0K H21 H21 H 0 1 N N N N N N 13.082 9.110 8.112 13.332 9.918 8.095 H21 J0K 55 J0K H22 H22 H 0 1 N N N N N N 13.861 2.540 15.897 13.896 1.466 15.498 H22 J0K 56 J0K H23 H23 H 0 1 N N N N N N 14.729 4.461 14.645 14.002 3.501 14.408 H23 J0K 57 J0K H24 H24 H 0 1 N N N N N N 17.937 0.912 15.755 17.864 1.628 16.183 H24 J0K 58 J0K H25 H25 H 0 1 N N N N N N 18.559 2.840 14.412 17.966 3.666 15.091 H25 J0K 59 J0K H26 H26 H 0 1 N N N N N N 18.251 4.520 12.287 16.447 4.464 12.012 H26 J0K 60 J0K H27 H27 H 0 1 N N N N N N 16.492 4.294 12.005 17.753 4.956 12.757 H27 J0K 61 J0K H28 H28 H 0 1 N N N N N N 18.004 5.148 14.254 15.148 5.462 13.762 H28 J0K 62 J0K H29 H29 H 0 1 N N N N N N 16.280 5.595 14.024 16.479 5.788 14.520 H29 J0K 63 # 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 J0K N1 C5 DOUB Y N 1 N N J0K N1 IR1 SING N N 2 Y N J0K N1 C1 SING Y N 3 N N J0K C2 C1 DOUB Y N 4 N N J0K C2 C3 SING Y N 5 N N J0K N3 S1 SING N N 6 N N J0K C4 C5 SING Y N 7 N N J0K C4 C3 DOUB Y N 8 N N J0K C5 C6 SING N N 9 N N J0K C6 N2 SING N N 10 N N J0K C6 O3 DOUB N N 11 N N J0K O1 S1 DOUB N N 12 N N J0K C13 C14 DOUB Y N 13 N N J0K C13 C22 SING N N 14 N N J0K C13 C17 SING Y N 15 N N J0K C13 IR1 SING N N 16 Y Y J0K C14 C21 SING N N 17 N N J0K C14 C15 SING Y N 18 N N J0K C14 IR1 SING N N 19 Y Y J0K C15 C20 SING N N 20 N N J0K C15 C16 DOUB Y N 21 N N J0K C15 IR1 SING N N 22 Y Y J0K C16 C19 SING N N 23 N N J0K C16 C17 SING Y N 24 N N J0K C16 IR1 SING N N 25 Y Y J0K C17 C18 SING N N 26 N N J0K C17 IR1 SING N N 27 Y Y J0K IR1 N2 SING N N 28 Y N J0K O5 C3 SING N N 29 N N J0K S1 C10 SING N N 30 N N J0K S1 O2 DOUB N N 31 N N J0K C10 C11 DOUB Y N 32 N N J0K C10 C9 SING Y N 33 N N J0K C11 C12 SING Y N 34 N N J0K C12 C7 DOUB Y N 35 N N J0K C9 C8 DOUB Y N 36 N N J0K C8 C7 SING Y N 37 N N J0K C23 C24 SING N N 38 N N J0K C23 N2 SING N N 39 N N J0K C24 C7 SING N N 40 N N J0K IR1 CL1 SING N N 41 Y N J0K C2 H1 SING N N 42 N N J0K N3 H2 SING N N 43 N N J0K N3 H3 SING N N 44 N N J0K C4 H4 SING N N 45 N N J0K C21 H5 SING N N 46 N N J0K C21 H6 SING N N 47 N N J0K C21 H7 SING N N 48 N N J0K C20 H8 SING N N 49 N N J0K C20 H9 SING N N 50 N N J0K C20 H10 SING N N 51 N N J0K C19 H11 SING N N 52 N N J0K C19 H12 SING N N 53 N N J0K C19 H13 SING N N 54 N N J0K C22 H14 SING N N 55 N N J0K C22 H15 SING N N 56 N N J0K C22 H16 SING N N 57 N N J0K C18 H17 SING N N 58 N N J0K C18 H18 SING N N 59 N N J0K C18 H19 SING N N 60 N N J0K C1 H20 SING N N 61 N N J0K O5 H21 SING N N 62 N N J0K C11 H22 SING N N 63 N N J0K C12 H23 SING N N 64 N N J0K C9 H24 SING N N 65 N N J0K C8 H25 SING N N 66 N N J0K C23 H26 SING N N 67 N N J0K C23 H27 SING N N 68 N N J0K C24 H28 SING N N 69 N N J0K C24 H29 SING N N 70 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 J0K SMILES ACDLabs 14.52 "NS(=O)(=O)c1ccc(cc1)CCN1C(=O)c2cc(O)ccn2[Ir]11234(Cl)C=5(C)C1(C)=C2(C)C3(C)C=54C" J0K InChI InChI 1.06 "InChI=1S/C14H15N3O4S.C10H15.ClH.Ir/c15-22(20,21)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18)6-8-16-13;1-6-7(2)9(4)10(5)8(6)3;;/h1-4,6,8-9H,5,7H2,(H4,15,16,17,18,19,20,21);1-5H3;1H;/q;;;+2/p-2" J0K InChIKey InChI 1.06 VAJHRRAGVXOTTB-UHFFFAOYSA-L J0K SMILES_CANONICAL CACTVS 3.385 "CC1=C(C)C(C)([Ir](Cl)N(CCc2ccc(cc2)[S](N)(=O)=O)C(=O)c3cc(O)ccn3)C(=C1C)C" J0K SMILES CACTVS 3.385 "CC1=C(C)C(C)([Ir](Cl)N(CCc2ccc(cc2)[S](N)(=O)=O)C(=O)c3cc(O)ccn3)C(=C1C)C" J0K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=C(C=C(C=C7)O)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C" J0K SMILES "OpenEye OEToolkits" 3.1.0.0 "CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=C(C=C(C=C7)O)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier J0K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide" J0K "SYSTEMATIC NAME" ACDLabs 14.52 "chlorido[N-(4-hydroxypyridine-2--kappaNcarbonyl)-2-(4-sulfamoylphenyl)ethan-1-aminido-kappaN][(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id J0K _pdbx_chem_comp_atom_coordination.atom_id IR1 _pdbx_chem_comp_atom_coordination.number 8 _pdbx_chem_comp_atom_coordination.geometry_calculated sandwich_5_3 _pdbx_chem_comp_atom_coordination.geometry_generic "sandwich 5 3" _pdbx_chem_comp_atom_coordination.geometry_abbr SAN _pdbx_chem_comp_atom_coordination.provenance MetalCoord _pdbx_chem_comp_atom_coordination.representative_entry_id 6QFU # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id J0K _pdbx_chem_comp_atom_coordination_sphere.atom_id IR1 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SAN{Ir,C,C,C,C,C,Cl,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 6QFU # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J0K "Create component" 2019-01-10 EBI J0K "Initial release" 2019-04-17 RCSB J0K "Other modification" 2026-07-08 RCSB J0K "Other modification" 2026-07-17 RCSB J0K "Other modification" 2026-07-31 RCSB J0K "Modify aromatic_flag" 2026-08-27 RCSB J0K "Other modification" 2026-09-01 RCSB #