data_JR3 # _chem_comp.id JR3 _chem_comp.name "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-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 Cl Ir N4 O5 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 712.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JR3 _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 6QFX _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 JR3 O1 O1 O 0 1 N N N 15.746 0.217 18.123 15.746 0.217 18.123 O1 JR3 1 JR3 C13 C1 C 0 1 N N N 21.010 8.140 12.894 21.010 8.140 12.894 C13 JR3 2 JR3 C14 C2 C 0 1 N N N 21.384 9.313 12.043 21.384 9.313 12.043 C14 JR3 3 JR3 C21 C3 C 0 1 N N N 22.449 9.315 10.944 22.449 9.315 10.944 C21 JR3 4 JR3 C15 C4 C 0 1 N N N 20.536 10.486 12.441 20.536 10.486 12.441 C15 JR3 5 JR3 C20 C5 C 0 1 N N N 20.590 11.896 11.841 20.590 11.896 11.841 C20 JR3 6 JR3 C16 C6 C 0 1 N N N 19.638 10.030 13.564 19.638 10.030 13.564 C16 JR3 7 JR3 C19 C7 C 0 1 N N N 18.640 10.920 14.251 18.640 10.920 14.251 C19 JR3 8 JR3 C22 C8 C 0 1 N N N 21.640 6.759 12.806 21.640 6.759 12.806 C22 JR3 9 JR3 C17 C9 C 0 1 N N N 19.920 8.578 13.846 19.920 8.578 13.846 C17 JR3 10 JR3 C18 C10 C 0 1 N N N 19.277 7.676 14.893 19.277 7.676 14.893 C18 JR3 11 JR3 IR1 IR1 IR 0 0 N N N 19.315 8.849 11.862 19.315 8.849 11.862 IR1 JR3 12 JR3 CL1 CL1 CL 0 0 N N N 20.068 7.719 9.818 20.068 7.719 9.818 CL1 JR3 13 JR3 N1 N1 N 0 1 Y N N 17.711 9.441 10.894 17.711 9.441 10.894 N1 JR3 14 JR3 C1 C11 C 0 1 Y N N 17.414 10.659 10.621 17.414 10.659 10.621 C1 JR3 15 JR3 C2 C12 C 0 1 Y N N 16.306 11.048 9.929 16.306 11.048 9.929 C2 JR3 16 JR3 C5 C13 C 0 1 Y N N 16.758 8.479 10.404 16.758 8.479 10.404 C5 JR3 17 JR3 O5 O2 O 0 1 N N N 14.306 10.645 8.772 14.306 10.645 8.772 O5 JR3 18 JR3 C3 C14 C 0 1 Y N N 15.367 10.197 9.455 15.367 10.197 9.455 C3 JR3 19 JR3 C4 C15 C 0 1 Y N N 15.516 8.891 9.661 15.516 8.891 9.661 C4 JR3 20 JR3 S1 S1 S 0 1 N N N 15.265 0.009 16.853 15.265 0.009 16.853 S1 JR3 21 JR3 N4 N2 N 0 1 N N N 18.089 4.253 13.959 18.089 4.253 13.959 N4 JR3 22 JR3 C10 C16 C 0 1 Y N N 15.947 1.253 15.978 15.947 1.253 15.978 C10 JR3 23 JR3 O2 O3 O 0 1 N N N 13.813 0.171 16.663 13.813 0.171 16.663 O2 JR3 24 JR3 C11 C17 C 0 1 Y N N 15.195 2.383 15.379 15.195 2.383 15.379 C11 JR3 25 JR3 C12 C18 C 0 1 Y N N 15.915 3.363 14.702 15.915 3.363 14.702 C12 JR3 26 JR3 C9 C19 C 0 1 Y N N 17.413 1.250 15.865 17.413 1.250 15.865 C9 JR3 27 JR3 C8 C20 C 0 1 Y N N 17.972 2.285 15.168 17.972 2.285 15.168 C8 JR3 28 JR3 C23 C21 C 0 1 N N N 18.534 5.695 12.098 18.534 5.695 12.098 C23 JR3 29 JR3 C24 C22 C 0 1 N N N 17.609 5.069 12.885 17.609 5.069 12.885 C24 JR3 30 JR3 O4 O4 O 0 1 N N N 16.436 4.741 12.333 16.436 4.741 12.333 O4 JR3 31 JR3 N3 N3 N 0 1 N N N 15.786 -1.445 16.278 15.786 -1.445 16.278 N3 JR3 32 JR3 C7 C23 C 0 1 Y N N 17.287 3.294 14.584 17.287 3.294 14.584 C7 JR3 33 JR3 N2 N4 N 0 1 N N N 18.383 7.013 11.539 18.383 7.013 11.539 N2 JR3 34 JR3 C6 C24 C 0 1 N N N 17.165 7.120 10.771 17.165 7.120 10.771 C6 JR3 35 JR3 O3 O5 O 0 1 N N N 16.416 6.231 10.387 16.416 6.231 10.387 O3 JR3 36 JR3 H1 H1 H 0 1 N N N 22.505 10.315 10.489 22.505 10.315 10.489 H1 JR3 37 JR3 H2 H2 H 0 1 N N N 23.425 9.055 11.379 23.425 9.055 11.379 H2 JR3 38 JR3 H3 H3 H 0 1 N N N 22.182 8.576 10.174 22.182 8.576 10.174 H3 JR3 39 JR3 H4 H4 H 0 1 N N N 19.847 12.536 12.340 19.847 12.536 12.340 H4 JR3 40 JR3 H5 H5 H 0 1 N N N 21.595 12.318 11.987 21.595 12.318 11.988 H5 JR3 41 JR3 H6 H6 H 0 1 N N N 20.367 11.845 10.765 20.367 11.845 10.765 H6 JR3 42 JR3 H7 H7 H 0 1 N N N 18.114 10.349 15.031 18.114 10.349 15.031 H7 JR3 43 JR3 H8 H8 H 0 1 N N N 19.163 11.771 14.710 19.163 11.771 14.710 H8 JR3 44 JR3 H9 H9 H 0 1 N N N 17.912 11.291 13.515 17.912 11.291 13.515 H9 JR3 45 JR3 H10 H10 H 0 1 N N N 21.173 6.094 13.548 21.173 6.094 13.548 H10 JR3 46 JR3 H11 H11 H 0 1 N N N 21.485 6.349 11.797 21.485 6.349 11.797 H11 JR3 47 JR3 H12 H12 H 0 1 N N N 22.718 6.835 13.009 22.719 6.834 13.009 H12 JR3 48 JR3 H13 H13 H 0 1 N N N 18.516 8.243 15.449 18.516 8.243 15.449 H13 JR3 49 JR3 H14 H14 H 0 1 N N N 18.803 6.817 14.396 18.803 6.817 14.396 H14 JR3 50 JR3 H15 H15 H 0 1 N N N 20.048 7.317 15.590 20.048 7.317 15.590 H15 JR3 51 JR3 H16 H16 H 0 1 N N N 18.089 11.430 10.963 18.089 11.430 10.963 H16 JR3 52 JR3 H17 H17 H 0 1 N N N 16.169 12.104 9.747 16.169 12.104 9.747 H17 JR3 53 JR3 H18 H18 H 0 1 N N N 13.758 9.911 8.520 13.758 9.911 8.520 H18 JR3 54 JR3 H19 H19 H 0 1 N N N 14.790 8.170 9.316 14.790 8.170 9.316 H19 JR3 55 JR3 H20 H20 H 0 1 N N N 19.031 4.373 14.273 19.031 4.373 14.273 H20 JR3 56 JR3 H21 H21 H 0 1 N N N 14.120 2.443 15.466 14.120 2.443 15.466 H21 JR3 57 JR3 H22 H22 H 0 1 N N N 15.388 4.195 14.260 15.388 4.195 14.260 H22 JR3 58 JR3 H23 H23 H 0 1 N N N 18.016 0.472 16.309 18.016 0.472 16.309 H23 JR3 59 JR3 H24 H24 H 0 1 N N N 19.048 2.298 15.076 19.048 2.298 15.076 H24 JR3 60 JR3 H25 H25 H 0 1 N N N 19.453 5.735 12.701 19.453 5.735 12.700 H25 JR3 61 JR3 H26 H26 H 0 1 N N N 18.688 5.027 11.238 18.688 5.027 11.238 H26 JR3 62 JR3 H27 H27 H 0 1 N N N 15.430 -1.585 15.354 15.430 -1.586 15.354 H27 JR3 63 JR3 H28 H28 H 0 1 N N N 16.786 -1.455 16.255 16.786 -1.456 16.255 H28 JR3 64 # # 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 JR3 O1 S1 DOUB N N 1 JR3 C13 C14 SING N N 2 JR3 C13 C22 SING N N 3 JR3 C13 C17 SING N N 4 JR3 C13 IR1 SING N N 5 JR3 C14 C21 SING N N 6 JR3 C14 C15 SING N N 7 JR3 C14 IR1 SING N N 8 JR3 C15 C20 SING N N 9 JR3 C15 C16 SING N N 10 JR3 C15 IR1 SING N N 11 JR3 C16 C19 SING N N 12 JR3 C16 C17 SING N N 13 JR3 C16 IR1 SING N N 14 JR3 C17 C18 SING N N 15 JR3 C17 IR1 SING N N 16 JR3 IR1 N1 SING N N 17 JR3 IR1 N2 SING N N 18 JR3 N1 C1 DOUB Y N 19 JR3 N1 C5 SING Y N 20 JR3 C1 C2 SING Y N 21 JR3 C2 C3 DOUB Y N 22 JR3 C5 C4 DOUB Y N 23 JR3 C5 C6 SING N N 24 JR3 O5 C3 SING N N 25 JR3 C3 C4 SING Y N 26 JR3 S1 C10 SING N N 27 JR3 S1 O2 DOUB N N 28 JR3 S1 N3 SING N N 29 JR3 N4 C24 SING N N 30 JR3 N4 C7 SING N N 31 JR3 C10 C11 DOUB Y N 32 JR3 C10 C9 SING Y N 33 JR3 C11 C12 SING Y N 34 JR3 C12 C7 DOUB Y N 35 JR3 C9 C8 DOUB Y N 36 JR3 C8 C7 SING Y N 37 JR3 C23 C24 SING N N 38 JR3 C23 N2 SING N N 39 JR3 C24 O4 DOUB N N 40 JR3 N2 C6 SING N N 41 JR3 C6 O3 DOUB N N 42 JR3 IR1 CL1 SING N N 43 JR3 C21 H1 SING N N 44 JR3 C21 H2 SING N N 45 JR3 C21 H3 SING N N 46 JR3 C20 H4 SING N N 47 JR3 C20 H5 SING N N 48 JR3 C20 H6 SING N N 49 JR3 C19 H7 SING N N 50 JR3 C19 H8 SING N N 51 JR3 C19 H9 SING N N 52 JR3 C22 H10 SING N N 53 JR3 C22 H11 SING N N 54 JR3 C22 H12 SING N N 55 JR3 C18 H13 SING N N 56 JR3 C18 H14 SING N N 57 JR3 C18 H15 SING N N 58 JR3 C1 H16 SING N N 59 JR3 C2 H17 SING N N 60 JR3 O5 H18 SING N N 61 JR3 C4 H19 SING N N 62 JR3 N4 H20 SING N N 63 JR3 C11 H21 SING N N 64 JR3 C12 H22 SING N N 65 JR3 C9 H23 SING N N 66 JR3 C8 H24 SING N N 67 JR3 C23 H25 SING N N 68 JR3 C23 H26 SING N N 69 JR3 N3 H27 SING N N 70 JR3 N3 H28 SING N N 71 # # 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 JR3 InChI InChI 1.03 "InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12;1-6-7(2)9(4)10(5)8(6)3;;/h1-7H,8H2,(H5,15,16,17,18,19,20,21,22,23);1-5H3;1H;/q;;;+2/p-2" JR3 InChIKey InChI 1.03 VRRHWAWSKBMLCQ-UHFFFAOYSA-L JR3 SMILES_CANONICAL CACTVS 3.385 "CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2" JR3 SMILES CACTVS 3.385 "CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2" JR3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C" JR3 SMILES "OpenEye OEToolkits" 2.0.6 "CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C" # _pdbx_chem_comp_identifier.comp_id JR3 _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 "2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JR3 "Create component" 2019-01-10 EBI JR3 "Initial release" 2019-04-17 RCSB ##