data_RIR # _chem_comp.id RIR _chem_comp.name "[(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 Ir" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2015-10-05 _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 327.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RIR _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 5E1U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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 RIR IR1 IR1 IR ? 0 N N N N N N 19.229 -6.012 38.129 -0.033 -0.072 1.475 IR1 RIR 1 RIR C17 C1 C 0 1 Y N N N N N 20.188 -6.097 36.274 -0.032 -1.446 -0.164 C17 RIR 2 RIR C18 C2 C 0 1 Y N N N N N 20.525 -7.271 37.048 0.938 -0.433 -0.403 C18 RIR 3 RIR C19 C3 C -1 1 Y N N N N N 19.301 -7.926 37.216 0.264 0.817 -0.450 C19 RIR 4 RIR C20 C4 C 0 1 Y N N N N N 18.304 -7.151 36.605 -1.123 0.578 -0.249 C20 RIR 5 RIR C21 C5 C 0 1 Y N N N N N 18.873 -6.026 36.058 -1.305 -0.823 -0.073 C21 RIR 6 RIR C22 C6 C 0 1 N N N N N N 20.965 -5.059 35.446 0.201 -2.929 -0.044 C22 RIR 7 RIR C23 C7 C 0 1 N N N N N N 21.679 -7.683 37.981 2.424 -0.619 -0.562 C23 RIR 8 RIR C24 C8 C 0 1 N N N N N N 19.322 -9.410 37.676 0.909 2.162 -0.663 C24 RIR 9 RIR C25 C9 C 0 1 N N N N N N 16.803 -7.381 36.490 -2.191 1.639 -0.223 C25 RIR 10 RIR C26 C10 C 0 1 N N N N N N 18.237 -4.742 35.507 -2.599 -1.555 0.163 C26 RIR 11 RIR H1 H1 H 0 1 N N N N N N 21.313 -5.521 34.510 -0.316 -3.287 0.695 H1 RIR 12 RIR H2 H2 H 0 1 N N N N N N 20.307 -4.209 35.212 1.139 -3.111 0.120 H2 RIR 13 RIR H3 H3 H 0 1 N N N N N N 21.831 -4.704 36.023 -0.070 -3.368 -0.867 H3 RIR 14 RIR H4 H4 H 0 1 N N N N N N 22.372 -8.343 37.439 2.755 -0.051 -1.276 H4 RIR 15 RIR H5 H5 H 0 1 N N N N N N 22.217 -6.784 38.318 2.626 -1.541 -0.784 H5 RIR 16 RIR H6 H6 H 0 1 N N N N N N 21.273 -8.216 38.853 2.872 -0.384 0.267 H6 RIR 17 RIR H7 H7 H 0 1 N N N N N N 19.364 -10.067 36.795 0.291 2.764 -1.105 H7 RIR 18 RIR H8 H8 H 0 1 N N N N N N 20.206 -9.586 38.306 1.697 2.071 -1.220 H8 RIR 19 RIR H9 H9 H 0 1 N N N N N N 18.411 -9.628 38.253 1.165 2.538 0.195 H9 RIR 20 RIR H10 H10 H 0 1 N N N N N N 16.594 -8.006 35.610 -3.062 1.244 -0.378 H10 RIR 21 RIR H11 H11 H 0 1 N N N N N N 16.440 -7.889 37.395 -2.023 2.295 -0.918 H11 RIR 22 RIR H12 H12 H 0 1 N N N N N N 16.291 -6.413 36.382 -2.189 2.081 0.642 H12 RIR 23 RIR H13 H13 H 0 1 N N N N N N 18.089 -4.842 34.422 -3.284 -0.938 0.465 H13 RIR 24 RIR H14 H14 H 0 1 N N N N N N 17.265 -4.575 35.995 -2.477 -2.234 0.845 H14 RIR 25 RIR H15 H15 H 0 1 N N N N N N 18.900 -3.888 35.710 -2.889 -1.976 -0.662 H15 RIR 26 # 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 RIR IR1 C17 SING N N 1 Y Y RIR IR1 C18 SING N N 2 Y Y RIR IR1 C19 SING N N 3 Y Y RIR IR1 C20 SING N N 4 Y Y RIR IR1 C21 SING N N 5 Y Y RIR C17 C18 DOUB Y N 6 N N RIR C17 C21 SING Y N 7 N N RIR C17 C22 SING N N 8 N N RIR C18 C19 SING Y N 9 N N RIR C18 C23 SING N N 10 N N RIR C19 C20 SING Y N 11 N N RIR C19 C24 SING N N 12 N N RIR C20 C21 DOUB Y N 13 N N RIR C20 C25 SING N N 14 N N RIR C21 C26 SING N N 15 N N RIR C22 H1 SING N N 16 N N RIR C22 H2 SING N N 17 N N RIR C22 H3 SING N N 18 N N RIR C23 H4 SING N N 19 N N RIR C23 H5 SING N N 20 N N RIR C23 H6 SING N N 21 N N RIR C24 H7 SING N N 22 N N RIR C24 H8 SING N N 23 N N RIR C24 H9 SING N N 24 N N RIR C25 H10 SING N N 25 N N RIR C25 H11 SING N N 26 N N RIR C25 H12 SING N N 27 N N RIR C26 H13 SING N N 28 N N RIR C26 H14 SING N N 29 N N RIR C26 H15 SING N N 30 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 RIR SMILES ACDLabs 12.01 "[Ir]1234C5(=C1(C2(C3(=C45C)C)C)C)C" RIR InChI InChI 1.03 "InChI=1S/C10H15.Ir/c1-6-7(2)9(4)10(5)8(6)3;/h1-5H3;" RIR InChIKey InChI 1.03 VPSULBJUKFCKKU-UHFFFAOYSA-N RIR SMILES_CANONICAL CACTVS 3.385 "CC1=C(C)C(C)([Ir])C(=C1C)C" RIR SMILES CACTVS 3.385 "CC1=C(C)C(C)([Ir])C(=C1C)C" RIR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC12=C3([Ir]145C2(=C4(C53C)C)C)C" RIR SMILES "OpenEye OEToolkits" 1.9.2 "CC12=C3([Ir]145C2(=C4(C53C)C)C)C" # _pdbx_chem_comp_identifier.comp_id RIR _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 "[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 RIR IR1 6 sandwich_5_1 "sandwich 5 1" SAC MetalCoord 5E1U 2 RIR IR1 8 sandwich_5_3 "sandwich 5 3" SAN MetalCoord 5OD5 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 RIR IR1 "@SAC{Ir,S,C,C,C,C,C}" MetalCoord 5E1U 2 2 RIR IR1 "@SAN{Ir,C,C,C,C,C,N,N,N}" MetalCoord 5OD5 # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 RIR HIS None "Metal coordination" "Any position" IR1 ND1 ? ? "Amino-acid side chain" 2 RIR HIS None "Metal coordination" "Any position" IR1 NE2 ? ? "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RIR "Create component" 2015-10-05 RCSB RIR "Modify name" 2015-10-19 RCSB RIR "Initial release" 2016-04-20 RCSB RIR "Other modification" 2026-07-17 RCSB RIR "Other modification" 2026-07-31 RCSB RIR "Modify aromatic_flag" 2026-08-27 RCSB RIR "Other modification" 2026-09-01 RCSB #