data_J0N # _chem_comp.id J0N _chem_comp.name "4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-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 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-10 _chem_comp.pdbx_modified_date 2019-04-12 _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 667.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0N _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 6QFV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 J0N C1 C1 C 0 1 Y N N 16.509 10.122 10.849 16.509 10.122 10.849 C1 J0N 1 J0N C3 C2 C 0 1 Y N N 14.113 10.011 10.649 14.113 10.011 10.649 C3 J0N 2 J0N C4 C3 C 0 1 Y N N 14.052 8.743 11.077 14.052 8.743 11.077 C4 J0N 3 J0N C11 C4 C 0 1 Y N N 14.735 2.457 15.836 14.735 2.457 15.836 C11 J0N 4 J0N C2 C5 C 0 1 Y N N 15.309 10.688 10.554 15.309 10.688 10.554 C2 J0N 5 J0N N1 N1 N 0 1 Y N N 16.592 8.857 11.214 16.592 8.857 11.214 N1 J0N 6 J0N C5 C6 C 0 1 Y N N 15.373 8.128 11.377 15.373 8.128 11.377 C5 J0N 7 J0N C10 C7 C 0 1 Y N N 15.689 1.396 16.126 15.689 1.396 16.126 C10 J0N 8 J0N C9 C8 C 0 1 Y N N 17.074 1.637 15.697 17.074 1.637 15.697 C9 J0N 9 J0N C8 C9 C 0 1 Y N N 17.387 2.852 15.099 17.387 2.852 15.099 C8 J0N 10 J0N C7 C10 C 0 1 Y N N 16.439 3.799 14.809 16.439 3.799 14.809 C7 J0N 11 J0N C6 C11 C 0 1 N N N 15.572 6.747 11.872 15.572 6.747 11.872 C6 J0N 12 J0N O1 O1 O 0 1 N N N 15.724 0.100 18.296 15.724 0.100 18.296 O1 J0N 13 J0N C13 C12 C 0 1 N N N 20.123 7.048 12.391 20.123 7.048 12.391 C13 J0N 14 J0N C14 C13 C 0 1 N N N 20.302 7.879 11.149 20.302 7.879 11.149 C14 J0N 15 J0N C21 C14 C 0 1 N N N 20.807 7.385 9.783 20.807 7.385 9.783 C21 J0N 16 J0N C15 C15 C 0 1 N N N 19.815 9.264 11.370 19.815 9.264 11.370 C15 J0N 17 J0N C20 C16 C 0 1 N N N 19.876 10.507 10.380 19.876 10.507 10.380 C20 J0N 18 J0N C16 C17 C 0 1 N N N 19.419 9.284 12.766 19.419 9.284 12.766 C16 J0N 19 J0N C19 C18 C 0 1 N N N 18.916 10.468 13.500 18.916 10.468 13.500 C19 J0N 20 J0N C22 C19 C 0 1 N N N 20.552 5.581 12.515 20.552 5.581 12.515 C22 J0N 21 J0N C17 C20 C 0 1 N N N 19.569 7.966 13.382 19.569 7.966 13.382 C17 J0N 22 J0N C18 C21 C 0 1 N N N 19.336 7.635 14.858 19.336 7.635 14.858 C18 J0N 23 J0N IR1 IR1 IR 0 0 N N N 18.281 7.801 11.691 18.281 7.801 11.691 IR1 J0N 24 J0N CL1 CL1 CL 0 0 N N N 17.638 6.896 9.546 17.638 6.896 9.546 CL1 J0N 25 J0N S1 S1 S 0 1 N N N 15.181 0.017 16.951 15.181 0.017 16.951 S1 J0N 26 J0N O2 O2 O 0 1 N N N 13.713 0.017 16.883 13.713 0.017 16.883 O2 J0N 27 J0N C12 C22 C 0 1 Y N N 15.146 3.578 15.238 15.146 3.578 15.238 C12 J0N 28 J0N C23 C23 C 0 1 N N N 16.978 4.966 12.773 16.978 4.966 12.773 C23 J0N 29 J0N C24 C24 C 0 1 N N N 16.858 5.057 14.168 16.858 5.057 14.168 C24 J0N 30 J0N N3 N2 N 0 1 N N N 15.780 -1.223 16.194 15.780 -1.223 16.194 N3 J0N 31 J0N N2 N3 N 0 1 N N N 16.885 6.357 12.127 16.885 6.357 12.127 N2 J0N 32 J0N O3 O3 O 0 1 N N N 14.523 6.053 12.018 14.523 6.053 12.018 O3 J0N 33 J0N H1 H1 H 0 1 N N N 17.408 10.717 10.784 17.408 10.717 10.784 H1 J0N 34 J0N H2 H2 H 0 1 N N N 13.200 10.516 10.371 13.200 10.516 10.371 H2 J0N 35 J0N H3 H3 H 0 1 N N N 13.120 8.211 11.195 13.120 8.211 11.195 H3 J0N 36 J0N H4 H4 H 0 1 N N N 13.696 2.337 16.104 13.696 2.338 16.104 H4 J0N 37 J0N H5 H5 H 0 1 N N N 15.292 11.718 10.230 15.292 11.718 10.229 H5 J0N 38 J0N H6 H6 H 0 1 N N N 17.834 0.884 15.844 17.834 0.884 15.844 H6 J0N 39 J0N H7 H7 H 0 1 N N N 18.418 3.058 14.853 18.418 3.058 14.853 H7 J0N 40 J0N H8 H8 H 0 1 N N N 20.829 8.226 9.074 20.829 8.226 9.074 H8 J0N 41 J0N H9 H9 H 0 1 N N N 21.821 6.973 9.894 21.821 6.972 9.894 H9 J0N 42 J0N H10 H10 H 0 1 N N N 20.133 6.603 9.404 20.133 6.603 9.404 H10 J0N 43 J0N H11 H11 H 0 1 N N N 19.423 11.385 10.864 19.423 11.385 10.864 H11 J0N 44 J0N H12 H12 H 0 1 N N N 20.925 10.726 10.131 20.925 10.726 10.131 H12 J0N 45 J0N H13 H13 H 0 1 N N N 19.322 10.270 9.459 19.323 10.270 9.460 H13 J0N 46 J0N H14 H14 H 0 1 N N N 18.695 10.188 14.541 18.695 10.188 14.541 H14 J0N 47 J0N H15 H15 H 0 1 N N N 19.680 11.259 13.488 19.680 11.259 13.488 H15 J0N 48 J0N H16 H16 H 0 1 N N N 17.999 10.837 13.017 17.999 10.837 13.017 H16 J0N 49 J0N H17 H17 H 0 1 N N N 20.309 5.211 13.522 20.309 5.211 13.522 H17 J0N 50 J0N H18 H18 H 0 1 N N N 20.019 4.979 11.765 20.019 4.979 11.765 H18 J0N 51 J0N H19 H19 H 0 1 N N N 21.636 5.501 12.347 21.636 5.501 12.347 H19 J0N 52 J0N H20 H20 H 0 1 N N N 18.910 8.512 15.368 18.910 8.512 15.368 H20 J0N 53 J0N H21 H21 H 0 1 N N N 18.638 6.789 14.938 18.638 6.789 14.938 H21 J0N 54 J0N H22 H22 H 0 1 N N N 20.293 7.366 15.329 20.293 7.366 15.329 H22 J0N 55 J0N H23 H23 H 0 1 N N N 14.420 4.362 15.080 14.420 4.362 15.080 H23 J0N 56 J0N H24 H24 H 0 1 N N N 17.950 4.516 12.523 17.950 4.516 12.523 H24 J0N 57 J0N H25 H25 H 0 1 N N N 16.169 4.332 12.382 16.169 4.332 12.382 H25 J0N 58 J0N H26 H26 H 0 1 N N N 16.113 5.831 14.403 16.113 5.832 14.403 H26 J0N 59 J0N H27 H27 H 0 1 N N N 17.834 5.350 14.582 17.834 5.350 14.582 H27 J0N 60 J0N H28 H28 H 0 1 N N N 15.499 -2.064 16.656 15.499 -2.064 16.656 H28 J0N 61 J0N H29 H29 H 0 1 N N N 15.444 -1.232 15.252 15.444 -1.232 15.252 H29 J0N 62 # # 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 J0N C1 C2 DOUB Y N 1 J0N C1 N1 SING Y N 2 J0N C3 C4 DOUB Y N 3 J0N C3 C2 SING Y N 4 J0N C4 C5 SING Y N 5 J0N C11 C10 DOUB Y N 6 J0N C11 C12 SING Y N 7 J0N N1 C5 DOUB Y N 8 J0N N1 IR1 SING N N 9 J0N C5 C6 SING N N 10 J0N C10 C9 SING Y N 11 J0N C10 S1 SING N N 12 J0N C9 C8 DOUB Y N 13 J0N C8 C7 SING Y N 14 J0N C7 C12 DOUB Y N 15 J0N C7 C24 SING N N 16 J0N C6 N2 SING N N 17 J0N C6 O3 DOUB N N 18 J0N O1 S1 DOUB N N 19 J0N C13 C14 SING N N 20 J0N C13 C22 SING N N 21 J0N C13 C17 SING N N 22 J0N C13 IR1 SING N N 23 J0N C14 C21 SING N N 24 J0N C14 C15 SING N N 25 J0N C14 IR1 SING N N 26 J0N C15 C20 SING N N 27 J0N C15 C16 SING N N 28 J0N C15 IR1 SING N N 29 J0N C16 C19 SING N N 30 J0N C16 C17 SING N N 31 J0N C16 IR1 SING N N 32 J0N C17 C18 SING N N 33 J0N C17 IR1 SING N N 34 J0N IR1 N2 SING N N 35 J0N S1 O2 DOUB N N 36 J0N S1 N3 SING N N 37 J0N C23 C24 SING N N 38 J0N C23 N2 SING N N 39 J0N IR1 CL1 SING N N 40 J0N C1 H1 SING N N 41 J0N C3 H2 SING N N 42 J0N C4 H3 SING N N 43 J0N C11 H4 SING N N 44 J0N C2 H5 SING N N 45 J0N C9 H6 SING N N 46 J0N C8 H7 SING N N 47 J0N C21 H8 SING N N 48 J0N C21 H9 SING N N 49 J0N C21 H10 SING N N 50 J0N C20 H11 SING N N 51 J0N C20 H12 SING N N 52 J0N C20 H13 SING N N 53 J0N C19 H14 SING N N 54 J0N C19 H15 SING N N 55 J0N C19 H16 SING N N 56 J0N C22 H17 SING N N 57 J0N C22 H18 SING N N 58 J0N C22 H19 SING N N 59 J0N C18 H20 SING N N 60 J0N C18 H21 SING N N 61 J0N C18 H22 SING N N 62 J0N C12 H23 SING N N 63 J0N C23 H24 SING N N 64 J0N C23 H25 SING N N 65 J0N C24 H26 SING N N 66 J0N C24 H27 SING N N 67 J0N N3 H28 SING N N 68 J0N N3 H29 SING N N 69 # # 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 J0N InChI InChI 1.03 "InChI=1S/C14H15N3O3S.C10H15.ClH.Ir/c15-21(19,20)12-6-4-11(5-7-12)8-10-17-14(18)13-3-1-2-9-16-13;1-6-7(2)9(4)10(5)8(6)3;;/h1-7,9H,8,10H2,(H3,15,17,18,19,20);1-5H3;1H;/q;;;+2/p-2" J0N InChIKey InChI 1.03 GPKFYIUARYJGFU-UHFFFAOYSA-L J0N SMILES_CANONICAL CACTVS 3.385 "CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3ccccn3)cc2" J0N SMILES CACTVS 3.385 "CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3ccccn3)cc2" J0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=C(C=CC=C7)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C" J0N SMILES "OpenEye OEToolkits" 2.0.6 "CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=C(C=CC=C7)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C" # _pdbx_chem_comp_identifier.comp_id J0N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J0N "Create component" 2019-01-10 EBI J0N "Initial release" 2019-04-17 RCSB ##