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 0 _chem_comp.pdbx_initial_date 2015-10-05 _chem_comp.pdbx_modified_date 2016-04-15 _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 Corina _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 # 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 RIR IR1 IR1 IR 0 0 N N N 19.229 -6.012 38.129 19.229 -6.012 38.129 IR1 RIR 1 RIR C17 C1 C 0 1 N N N 20.188 -6.097 36.274 20.188 -6.097 36.274 C17 RIR 2 RIR C18 C2 C 0 1 N N N 20.525 -7.271 37.048 20.525 -7.271 37.048 C18 RIR 3 RIR C19 C3 C 0 1 N N N 19.301 -7.926 37.216 19.301 -7.926 37.216 C19 RIR 4 RIR C20 C4 C 0 1 N N N 18.304 -7.151 36.605 18.304 -7.151 36.605 C20 RIR 5 RIR C21 C5 C 0 1 N N N 18.873 -6.026 36.058 18.873 -6.026 36.058 C21 RIR 6 RIR C22 C6 C 0 1 N N N 20.965 -5.059 35.446 20.965 -5.059 35.446 C22 RIR 7 RIR C23 C7 C 0 1 N N N 21.679 -7.683 37.981 21.679 -7.683 37.981 C23 RIR 8 RIR C24 C8 C 0 1 N N N 19.322 -9.410 37.676 19.322 -9.410 37.676 C24 RIR 9 RIR C25 C9 C 0 1 N N N 16.803 -7.381 36.490 16.803 -7.381 36.490 C25 RIR 10 RIR C26 C10 C 0 1 N N N 18.237 -4.742 35.507 18.237 -4.742 35.507 C26 RIR 11 RIR H1 H1 H 0 1 N N N 21.313 -5.521 34.510 21.313 -5.521 34.510 H1 RIR 12 RIR H2 H2 H 0 1 N N N 20.307 -4.209 35.212 20.307 -4.209 35.212 H2 RIR 13 RIR H3 H3 H 0 1 N N N 21.831 -4.704 36.023 21.831 -4.704 36.023 H3 RIR 14 RIR H4 H4 H 0 1 N N N 22.372 -8.343 37.439 22.372 -8.343 37.438 H4 RIR 15 RIR H5 H5 H 0 1 N N N 22.217 -6.784 38.318 22.217 -6.784 38.318 H5 RIR 16 RIR H6 H6 H 0 1 N N N 21.273 -8.216 38.853 21.273 -8.216 38.853 H6 RIR 17 RIR H7 H7 H 0 1 N N N 19.364 -10.067 36.795 19.364 -10.067 36.795 H7 RIR 18 RIR H8 H8 H 0 1 N N N 20.206 -9.586 38.306 20.206 -9.586 38.306 H8 RIR 19 RIR H9 H9 H 0 1 N N N 18.411 -9.628 38.253 18.411 -9.628 38.253 H9 RIR 20 RIR H10 H10 H 0 1 N N N 16.594 -8.006 35.610 16.594 -8.006 35.610 H10 RIR 21 RIR H11 H11 H 0 1 N N N 16.440 -7.889 37.395 16.440 -7.889 37.395 H11 RIR 22 RIR H12 H12 H 0 1 N N N 16.291 -6.413 36.382 16.291 -6.413 36.382 H12 RIR 23 RIR H13 H13 H 0 1 N N N 18.089 -4.842 34.422 18.089 -4.842 34.422 H13 RIR 24 RIR H14 H14 H 0 1 N N N 17.265 -4.575 35.995 17.265 -4.575 35.995 H14 RIR 25 RIR H15 H15 H 0 1 N N N 18.900 -3.888 35.710 18.900 -3.888 35.710 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 RIR IR1 C17 SING N N 1 RIR IR1 C18 SING N N 2 RIR IR1 C19 SING N N 3 RIR IR1 C20 SING N N 4 RIR IR1 C21 SING N N 5 RIR C17 C18 DOUB N N 6 RIR C17 C21 SING N N 7 RIR C17 C22 SING N N 8 RIR C18 C19 SING N N 9 RIR C18 C23 SING N N 10 RIR C19 C20 SING N N 11 RIR C19 C24 SING N N 12 RIR C20 C21 DOUB N N 13 RIR C20 C25 SING N N 14 RIR C21 C26 SING N N 15 RIR C22 H1 SING N N 16 RIR C22 H2 SING N N 17 RIR C22 H3 SING N N 18 RIR C23 H4 SING N N 19 RIR C23 H5 SING N N 20 RIR C23 H6 SING N N 21 RIR C24 H7 SING N N 22 RIR C24 H8 SING N N 23 RIR C24 H9 SING N N 24 RIR C25 H10 SING N N 25 RIR C25 H11 SING N N 26 RIR C25 H12 SING N N 27 RIR C26 H13 SING N N 28 RIR C26 H14 SING N N 29 RIR C26 H15 SING N N 30 # 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" # 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 RIR "SYSTEMATIC NAME" ACDLabs 12.01 "[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium" # 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 #