data_IRI # _chem_comp.id IRI _chem_comp.name "IRIDIUM HEXAMMINE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAC _chem_comp.formula "H18 Ir N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2001-04-02 _chem_comp.pdbx_modified_date 2026-09-16 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 294.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IRI _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 1ICG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # 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 IRI IR IR IR ? 0 N N N N N N 20.791 -2.301 2.131 20.727 -2.264 2.095 IR IRI 1 IRI N1 N1 N 0 1 N N N N N N 18.835 -3.292 2.668 18.947 -3.010 2.548 N1 IRI 2 IRI N2 N2 N 0 1 N N N N N N 21.906 -3.699 3.479 21.557 -3.616 3.282 N2 IRI 3 IRI N3 N3 N 0 1 N N N N N N 22.711 -1.272 1.498 22.570 -1.616 1.766 N3 IRI 4 IRI N4 N4 N 0 1 N N N N N N 19.665 -0.882 0.773 20.057 -0.858 0.869 N4 IRI 5 IRI N5 N5 N 0 1 N N N N N N 21.013 -3.750 0.410 20.787 -3.468 0.522 N5 IRI 6 IRI N6 N6 N 0 1 N N N N N N 20.590 -0.831 3.816 20.503 -0.970 3.578 N6 IRI 7 IRI HN11 HN11 H 0 0 N N N N N N 18.088 -2.844 2.177 18.278 -2.529 2.193 HN11 IRI 8 IRI HN12 HN12 H 0 0 N N N N N N 18.870 -4.258 2.413 18.831 -3.027 3.438 HN12 IRI 9 IRI HN13 HN13 H 0 0 N N N N N N 18.681 -3.213 3.653 18.873 -3.852 2.244 HN13 IRI 10 IRI HN21 HN21 H 0 0 N N N N N N 22.882 -3.485 3.448 20.935 -4.148 3.651 HN21 IRI 11 IRI HN22 HN22 H 0 0 N N N N N N 21.572 -3.596 4.416 22.014 -3.223 3.947 HN22 IRI 12 IRI HN23 HN23 H 0 0 N N N N N N 21.761 -4.641 3.176 22.131 -4.136 2.828 HN23 IRI 13 IRI HN31 HN31 H 0 0 N N N N N N 23.406 -1.397 2.206 22.567 -0.877 1.255 HN31 IRI 14 IRI HN32 HN32 H 0 0 N N N N N N 23.035 -1.669 0.639 23.062 -2.240 1.349 HN32 IRI 15 IRI HN33 HN33 H 0 0 N N N N N N 22.539 -0.295 1.369 22.980 -1.415 2.540 HN33 IRI 16 IRI HN41 HN41 H 0 0 N N N N N N 20.310 -0.251 0.341 19.171 -0.910 0.743 HN41 IRI 17 IRI HN42 HN42 H 0 0 N N N N N N 19.187 -1.405 0.067 20.454 -0.928 0.066 HN42 IRI 18 IRI HN43 HN43 H 0 0 N N N N N N 19.001 -0.363 1.311 20.242 -0.042 1.196 HN43 IRI 19 IRI HN51 HN51 H 0 0 N N N N N N 21.864 -3.559 -0.079 19.991 -3.478 0.107 HN51 IRI 20 IRI HN52 HN52 H 0 0 N N N N N N 21.034 -4.686 0.763 20.984 -4.311 0.759 HN52 IRI 21 IRI HN53 HN53 H 0 0 N N N N N N 20.239 -3.646 -0.215 21.403 -3.195 -0.071 HN53 IRI 22 IRI HN61 HN61 H 0 0 N N N N N N 21.380 -0.218 3.820 19.685 -0.599 3.550 HN61 IRI 23 IRI HN62 HN62 H 0 0 N N N N N N 19.754 -0.296 3.694 21.107 -0.308 3.523 HN62 IRI 24 IRI HN63 HN63 H 0 0 N N N N N N 20.546 -1.324 4.685 20.597 -1.366 4.378 HN63 IRI 25 # 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 IRI IR N1 SING N N 1 Y N IRI IR N2 SING N N 2 Y N IRI IR N3 SING N N 3 Y N IRI IR N4 SING N N 4 Y N IRI IR N5 SING N N 5 Y N IRI IR N6 SING N N 6 Y N IRI N1 HN11 SING N N 7 N N IRI N1 HN12 SING N N 8 N N IRI N1 HN13 SING N N 9 N N IRI N2 HN21 SING N N 10 N N IRI N2 HN22 SING N N 11 N N IRI N2 HN23 SING N N 12 N N IRI N3 HN31 SING N N 13 N N IRI N3 HN32 SING N N 14 N N IRI N3 HN33 SING N N 15 N N IRI N4 HN41 SING N N 16 N N IRI N4 HN42 SING N N 17 N N IRI N4 HN43 SING N N 18 N N IRI N5 HN51 SING N N 19 N N IRI N5 HN52 SING N N 20 N N IRI N5 HN53 SING N N 21 N N IRI N6 HN61 SING N N 22 N N IRI N6 HN62 SING N N 23 N N IRI N6 HN63 SING N N 24 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 IRI InChI InChI 1.06 InChI=1S/Ir.6H3N/h;6*1H3/q+3;;;;;; IRI InChIKey InChI 1.06 CGMAOQLDNKCXGK-UHFFFAOYSA-N IRI SMILES_CANONICAL CACTVS 3.385 "N.N.N.N.N.N.[Ir+3]" IRI SMILES CACTVS 3.385 "N.N.N.N.N.N.[Ir+3]" IRI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[NH3][Ir+3]([NH3])([NH3])([NH3])([NH3])[NH3]" IRI SMILES "OpenEye OEToolkits" 2.0.7 "[NH3][Ir+3]([NH3])([NH3])([NH3])([NH3])[NH3]" # _pdbx_chem_comp_identifier.comp_id IRI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "hexakis($l^{4}-azanyl)iridium(3+)" # 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 1 IRI IR 6 octahedron octahedral OCT FindGeo 1 IRI IR 6 octahedral octahedral OCT MetalCoord # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id IRI _pdbx_chem_comp_atom_coordination_sphere.atom_id IR _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Ir,N,N,N,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IRI "Create component" 2001-04-02 RCSB IRI "Modify descriptor" 2023-09-23 RCSB IRI "Other modification" 2026-07-17 RCSB IRI "Other modification" 2026-07-31 RCSB IRI "Other modification" 2026-09-16 RCSB #