data_JR8 # _chem_comp.id JR8 _chem_comp.name "4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 Cl Ir N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _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 697.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JR8 _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 6QFW _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 JR8 O1 O1 O 0 1 N N N 15.731 0.285 18.067 15.731 0.285 18.067 O1 JR8 1 JR8 C13 C1 C 0 1 N N N 21.177 8.021 12.669 21.177 8.021 12.669 C13 JR8 2 JR8 C14 C2 C 0 1 N N N 21.253 9.044 11.549 21.253 9.044 11.549 C14 JR8 3 JR8 C21 C3 C 0 1 N N N 22.028 8.919 10.235 22.028 8.919 10.235 C21 JR8 4 JR8 C15 C4 C 0 1 N N N 20.425 10.245 11.956 20.425 10.245 11.956 C15 JR8 5 JR8 C20 C5 C 0 1 N N N 20.245 11.516 11.124 20.245 11.516 11.124 C20 JR8 6 JR8 C16 C6 C 0 1 N N N 19.833 9.975 13.326 19.833 9.975 13.326 C16 JR8 7 JR8 C19 C7 C 0 1 N N N 18.939 10.928 14.107 18.939 10.928 14.107 C19 JR8 8 JR8 C22 C8 C 0 1 N N N 21.875 6.664 12.627 21.875 6.664 12.627 C22 JR8 9 JR8 C17 C9 C 0 1 N N N 20.290 8.597 13.778 20.290 8.597 13.778 C17 JR8 10 JR8 C18 C10 C 0 1 N N N 19.918 7.923 15.096 19.918 7.923 15.096 C18 JR8 11 JR8 IR1 IR1 IR 0 0 N N N 19.266 8.483 11.961 19.266 8.483 11.961 IR1 JR8 12 JR8 CL1 CL1 CL 0 0 N N N 19.705 7.058 10.033 19.705 7.058 10.033 CL1 JR8 13 JR8 N1 N1 N 0 1 Y N N 17.649 8.966 10.943 17.649 8.966 10.943 N1 JR8 14 JR8 C1 C11 C 0 1 Y N N 17.325 10.108 10.480 17.325 10.108 10.480 C1 JR8 15 JR8 C2 C12 C 0 1 Y N N 16.196 10.335 9.787 16.196 10.335 9.787 C2 JR8 16 JR8 C5 C13 C 0 1 Y N N 16.760 7.837 10.705 16.760 7.837 10.705 C5 JR8 17 JR8 O5 O2 O 0 1 N N N 14.209 9.678 8.810 14.209 9.678 8.810 O5 JR8 18 JR8 C3 C14 C 0 1 Y N N 15.297 9.370 9.507 15.297 9.370 9.507 C3 JR8 19 JR8 C4 C15 C 0 1 Y N N 15.499 8.118 9.924 15.499 8.118 9.924 C4 JR8 20 JR8 S1 S1 S 0 1 N N N 15.260 -0.072 16.768 15.260 -0.072 16.768 S1 JR8 21 JR8 C25 C16 C 0 1 N N N 16.928 4.494 13.823 16.928 4.494 13.823 C25 JR8 22 JR8 C10 C17 C 0 1 Y N N 15.802 1.197 15.946 15.802 1.197 15.946 C10 JR8 23 JR8 O2 O3 O 0 1 N N N 13.802 0.097 16.699 13.802 0.097 16.699 O2 JR8 24 JR8 C11 C18 C 0 1 Y N N 14.869 1.962 15.139 14.869 1.962 15.139 C11 JR8 25 JR8 C12 C19 C 0 1 Y N N 15.299 3.031 14.453 15.299 3.031 14.453 C12 JR8 26 JR8 C9 C20 C 0 1 Y N N 17.202 1.673 15.981 17.202 1.673 15.981 C9 JR8 27 JR8 C8 C21 C 0 1 Y N N 17.500 2.752 15.251 17.500 2.752 15.251 C8 JR8 28 JR8 C23 C22 C 0 1 N N N 18.724 5.385 12.736 18.724 5.385 12.736 C23 JR8 29 JR8 C24 C23 C 0 1 N N N 18.115 5.102 13.891 18.115 5.102 13.891 C24 JR8 30 JR8 N3 N2 N 0 1 N N N 15.794 -1.447 16.156 15.794 -1.447 16.156 N3 JR8 31 JR8 C7 C24 C 0 1 Y N N 16.586 3.419 14.524 16.586 3.419 14.524 C7 JR8 32 JR8 N2 N3 N 0 1 N N N 18.479 6.580 11.989 18.479 6.580 11.989 N2 JR8 33 JR8 C6 C25 C 0 1 N N N 17.231 6.536 11.286 17.231 6.536 11.286 C6 JR8 34 JR8 O3 O4 O 0 1 N N N 16.562 5.518 11.144 16.562 5.518 11.144 O3 JR8 35 JR8 H1 H1 H 0 1 N N N 21.882 9.829 9.634 21.882 9.829 9.634 H1 JR8 36 JR8 H2 H2 H 0 1 N N N 23.099 8.791 10.452 23.099 8.791 10.452 H2 JR8 37 JR8 H3 H3 H 0 1 N N N 21.661 8.047 9.674 21.661 8.047 9.674 H3 JR8 38 JR8 H4 H4 H 0 1 N N N 19.594 12.219 11.664 19.594 12.219 11.664 H4 JR8 39 JR8 H5 H5 H 0 1 N N N 21.226 11.983 10.952 21.226 11.983 10.952 H5 JR8 40 JR8 H6 H6 H 0 1 N N N 19.786 11.260 10.158 19.786 11.260 10.158 H6 JR8 41 JR8 H7 H7 H 0 1 N N N 18.661 10.467 15.066 18.661 10.467 15.066 H7 JR8 42 JR8 H8 H8 H 0 1 N N N 19.480 11.867 14.294 19.480 11.867 14.295 H8 JR8 43 JR8 H9 H9 H 0 1 N N N 18.030 11.138 13.524 18.030 11.138 13.524 H9 JR8 44 JR8 H10 H10 H 0 1 N N N 21.664 6.113 13.556 21.664 6.114 13.556 H10 JR8 45 JR8 H11 H11 H 0 1 N N N 21.504 6.088 11.767 21.504 6.088 11.767 H11 JR8 46 JR8 H12 H12 H 0 1 N N N 22.960 6.813 12.528 22.960 6.813 12.528 H12 JR8 47 JR8 H13 H13 H 0 1 N N N 19.268 8.591 15.680 19.268 8.591 15.679 H13 JR8 48 JR8 H14 H14 H 0 1 N N N 19.386 6.983 14.889 19.386 6.983 14.889 H14 JR8 49 JR8 H15 H15 H 0 1 N N N 20.832 7.709 15.669 20.832 7.709 15.669 H15 JR8 50 JR8 H16 H16 H 0 1 N N N 17.994 10.938 10.654 17.993 10.938 10.654 H16 JR8 51 JR8 H17 H17 H 0 1 N N N 16.000 11.338 9.438 16.000 11.338 9.438 H17 JR8 52 JR8 H18 H18 H 0 1 N N N 13.676 8.900 8.694 13.676 8.900 8.694 H18 JR8 53 JR8 H19 H19 H 0 1 N N N 14.786 7.335 9.710 14.786 7.335 9.710 H19 JR8 54 JR8 H20 H20 H 0 1 N N N 16.187 5.264 14.085 16.188 5.264 14.085 H20 JR8 55 JR8 H21 H21 H 0 1 N N N 16.803 4.209 12.768 16.803 4.209 12.768 H21 JR8 56 JR8 H22 H22 H 0 1 N N N 13.830 1.671 15.091 13.830 1.671 15.091 H22 JR8 57 JR8 H23 H23 H 0 1 N N N 14.606 3.586 13.838 14.606 3.586 13.838 H23 JR8 58 JR8 H24 H24 H 0 1 N N N 17.952 1.169 16.572 17.952 1.169 16.572 H24 JR8 59 JR8 H25 H25 H 0 1 N N N 18.521 3.104 15.245 18.521 3.104 15.245 H25 JR8 60 JR8 H26 H26 H 0 1 N N N 19.802 5.383 12.955 19.802 5.383 12.955 H26 JR8 61 JR8 H27 H27 H 0 1 N N N 18.486 4.552 12.058 18.486 4.552 12.058 H27 JR8 62 JR8 H28 H28 H 0 1 N N N 17.971 6.050 14.430 17.971 6.050 14.430 H28 JR8 63 JR8 H29 H29 H 0 1 N N N 18.788 4.451 14.469 18.788 4.451 14.469 H29 JR8 64 JR8 H30 H30 H 0 1 N N N 15.396 -1.586 15.249 15.396 -1.586 15.249 H30 JR8 65 JR8 H31 H31 H 0 1 N N N 16.791 -1.414 16.081 16.791 -1.413 16.081 H31 JR8 66 # # 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 JR8 O1 S1 DOUB N N 1 JR8 C13 C14 SING N N 2 JR8 C13 C22 SING N N 3 JR8 C13 C17 SING N N 4 JR8 C13 IR1 SING N N 5 JR8 C14 C21 SING N N 6 JR8 C14 C15 SING N N 7 JR8 C14 IR1 SING N N 8 JR8 C15 C20 SING N N 9 JR8 C15 C16 SING N N 10 JR8 C15 IR1 SING N N 11 JR8 C16 C19 SING N N 12 JR8 C16 C17 SING N N 13 JR8 C16 IR1 SING N N 14 JR8 C17 C18 SING N N 15 JR8 C17 IR1 SING N N 16 JR8 IR1 N1 SING N N 17 JR8 IR1 N2 SING N N 18 JR8 N1 C1 DOUB Y N 19 JR8 N1 C5 SING Y N 20 JR8 C1 C2 SING Y N 21 JR8 C2 C3 DOUB Y N 22 JR8 C5 C4 DOUB Y N 23 JR8 C5 C6 SING N N 24 JR8 O5 C3 SING N N 25 JR8 C3 C4 SING Y N 26 JR8 S1 C10 SING N N 27 JR8 S1 O2 DOUB N N 28 JR8 S1 N3 SING N N 29 JR8 C25 C24 SING N N 30 JR8 C25 C7 SING N N 31 JR8 C10 C11 DOUB Y N 32 JR8 C10 C9 SING Y N 33 JR8 C11 C12 SING Y N 34 JR8 C12 C7 DOUB Y N 35 JR8 C9 C8 DOUB Y N 36 JR8 C8 C7 SING Y N 37 JR8 C23 C24 SING N N 38 JR8 C23 N2 SING N N 39 JR8 N2 C6 SING N N 40 JR8 C6 O3 DOUB N N 41 JR8 N2 CL1 SING N N 42 JR8 C21 H1 SING N N 43 JR8 C21 H2 SING N N 44 JR8 C21 H3 SING N N 45 JR8 C20 H4 SING N N 46 JR8 C20 H5 SING N N 47 JR8 C20 H6 SING N N 48 JR8 C19 H7 SING N N 49 JR8 C19 H8 SING N N 50 JR8 C19 H9 SING N N 51 JR8 C22 H10 SING N N 52 JR8 C22 H11 SING N N 53 JR8 C22 H12 SING N N 54 JR8 C18 H13 SING N N 55 JR8 C18 H14 SING N N 56 JR8 C18 H15 SING N N 57 JR8 C1 H16 SING N N 58 JR8 C2 H17 SING N N 59 JR8 O5 H18 SING N N 60 JR8 C4 H19 SING N N 61 JR8 C25 H20 SING N N 62 JR8 C25 H21 SING N N 63 JR8 C11 H22 SING N N 64 JR8 C12 H23 SING N N 65 JR8 C9 H24 SING N N 66 JR8 C8 H25 SING N N 67 JR8 C23 H26 SING N N 68 JR8 C23 H27 SING N N 69 JR8 C24 H28 SING N N 70 JR8 C24 H29 SING N N 71 JR8 N3 H30 SING N N 72 JR8 N3 H31 SING N N 73 # # 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 JR8 InChI InChI 1.03 "InChI=1S/C15H16ClN3O4S.C10H15.Ir/c16-19(15(21)14-10-12(20)7-8-18-14)9-1-2-11-3-5-13(6-4-11)24(17,22)23;1-6-7(2)9(4)10(5)8(6)3;/h3-8,10H,1-2,9H2,(H,18,20)(H2,17,22,23);1-5H3;" JR8 InChIKey InChI 1.03 UQECZGXOJIIWPV-UHFFFAOYSA-N JR8 SMILES_CANONICAL CACTVS 3.385 "[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2" JR8 SMILES CACTVS 3.385 "[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2" JR8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C(C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)Cl)O)C" JR8 SMILES "OpenEye OEToolkits" 2.0.6 "CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C(C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)Cl)O)C" # _pdbx_chem_comp_identifier.comp_id JR8 _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-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]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 JR8 "Create component" 2019-01-11 EBI JR8 "Initial release" 2019-04-17 RCSB ##