data_RUI # _chem_comp.id RUI _chem_comp.name "(carbonyl-kappaC)[(1,2,3,4,5-eta)-cyclopentadienyl](7-oxo-7,8-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium(1+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 N2 O2 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2013-07-23 _chem_comp.pdbx_modified_date 2026-07-31 _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 389.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 3WE8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 RUI O O O 0 1 N N N N N N -70.885 117.227 -3.004 3.751 0.780 2.251 O RUI 1 RUI C2 C2 C 0 1 N N N N N N -70.939 117.693 -1.838 2.896 0.173 1.625 C2 RUI 2 RUI N N N 0 1 N N N N N N -70.686 116.895 -0.756 3.202 -0.993 0.999 N RUI 3 RUI C4 C4 C 0 1 N N N N N N -70.727 117.315 0.539 2.309 -1.729 0.285 C4 RUI 4 RUI C3 C3 C -1 1 N N N N N N -71.058 118.626 0.805 0.992 -1.308 0.152 C3 RUI 5 RUI C1 C1 C 0 1 Y N N N N N -71.320 119.542 -0.310 0.613 -0.116 0.775 C1 RUI 6 RUI C7 C7 C 0 1 Y N N N N N -71.621 120.847 0.001 -0.717 0.301 0.641 C7 RUI 7 RUI N1 N1 N 0 1 Y N N N N N -71.600 121.208 1.274 -1.522 -0.505 -0.093 N1 RUI 8 RUI C9 C9 C 0 1 Y N N N N N -71.927 122.445 1.680 -2.782 -0.120 -0.225 C9 RUI 9 RUI C11 C11 C 0 1 Y N N N N N -72.217 123.410 0.704 -3.307 1.052 0.342 C11 RUI 10 RUI C10 C10 C 0 1 Y N N N N N -72.203 123.066 -0.657 -2.492 1.856 1.077 C10 RUI 11 RUI C8 C8 C 0 1 Y N N N N N -71.884 121.757 -1.022 -1.144 1.495 1.250 C8 RUI 12 RUI C6 C6 C 0 1 Y N N N N N -71.850 121.333 -2.347 -0.205 2.267 2.002 C6 RUI 13 RUI C5 C5 C 0 1 Y N N N N N -71.561 120.001 -2.674 1.076 1.860 2.128 C5 RUI 14 RUI C C C 0 1 Y N N N N N -71.281 119.115 -1.624 1.518 0.652 1.514 C RUI 15 RUI O11 O11 O 1 1 N N N N N N -68.670 120.005 2.957 -1.103 -3.348 1.853 O11 RUI 16 RUI C13 C13 C -1 1 N N N N N N -69.937 119.818 2.820 -0.822 -2.871 0.765 C13 RUI 17 RUI RU RU RU ? 0 N N N N N N -71.220 119.632 2.690 -0.386 -2.131 -0.922 RU RUI 18 RUI C14 C14 C 0 1 N N N N N N -71.992 119.719 4.758 -0.752 -3.761 -1.766 C14 RUI 19 RUI C15 C15 C 0 1 N N N N N N -71.313 118.563 4.620 0.593 -3.349 -1.953 C15 RUI 20 RUI C16 C16 C 0 1 N N N N N N -71.942 117.822 3.693 0.580 -2.047 -2.521 C16 RUI 21 RUI C17 C17 C -1 1 N N N N N N -73.014 118.503 3.249 -0.775 -1.655 -2.687 C17 RUI 22 RUI C18 C18 C 0 1 N N N N N N -73.043 119.683 3.904 -1.599 -2.715 -2.220 C18 RUI 23 RUI H1 H1 H 0 1 N N N N N N -70.504 116.631 1.345 2.616 -2.525 -0.115 H1 RUI 24 RUI H3 H3 H 0 1 N N N N N N -71.966 122.691 2.731 -3.359 -0.666 -0.731 H3 RUI 25 RUI H4 H4 H 0 1 N N N N N N -72.452 124.422 1.001 -4.211 1.277 0.215 H4 RUI 26 RUI H5 H5 H 0 1 N N N N N N -72.436 123.804 -1.411 -2.826 2.646 1.465 H5 RUI 27 RUI H6 H6 H 0 1 N N N N N N -72.050 122.042 -3.137 -0.484 3.067 2.412 H6 RUI 28 RUI H7 H7 H 0 1 N N N N N N -71.554 119.668 -3.701 1.683 2.381 2.628 H7 RUI 29 RUI H2 H2 H 0 1 N N N N N N -70.455 115.937 -0.928 4.037 -1.297 1.058 H2 RUI 30 RUI H8 H8 H 0 1 N N N N N N -71.623 120.618 5.274 -1.034 -4.584 -1.405 H8 RUI 31 RUI H9 H9 H 0 1 N N N N N N -70.301 118.373 5.006 1.360 -3.850 -1.737 H9 RUI 32 RUI H10 H10 H 0 1 N N N N N N -71.525 116.923 3.215 1.336 -1.535 -2.749 H10 RUI 33 RUI H11 H11 H 0 1 N N N N N N -73.612 118.250 2.361 -1.075 -0.837 -3.043 H11 RUI 34 RUI H12 H12 H 0 1 N N N N N N -73.670 120.545 3.634 -2.540 -2.722 -2.212 H12 RUI 35 # 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 RUI O C2 DOUB N N 1 N N RUI C2 N SING N N 2 N N RUI C2 C SING N N 3 N N RUI N C4 SING N N 4 N N RUI C4 C3 DOUB N N 5 N N RUI C3 C1 SING N N 6 N N RUI C3 RU SING N N 7 Y N RUI C1 C7 SING Y N 8 N N RUI C1 C DOUB Y N 9 N N RUI C7 N1 SING Y N 10 N N RUI C7 C8 DOUB Y N 11 N N RUI N1 C9 DOUB Y N 12 N N RUI N1 RU SING N N 13 Y N RUI C9 C11 SING Y N 14 N N RUI C11 C10 DOUB Y N 15 N N RUI C10 C8 SING Y N 16 N N RUI C8 C6 SING Y N 17 N N RUI C6 C5 DOUB Y N 18 N N RUI C5 C SING Y N 19 N N RUI O11 C13 TRIP N N 20 N N RUI C13 RU SING N N 21 Y N RUI RU C14 SING N N 22 Y Y RUI RU C15 SING N N 23 Y Y RUI RU C16 SING N N 24 Y Y RUI RU C17 SING N N 25 Y Y RUI RU C18 SING N N 26 Y Y RUI C14 C15 SING N N 27 N N RUI C14 C18 DOUB N N 28 N N RUI C15 C16 DOUB N N 29 N N RUI C16 C17 SING N N 30 N N RUI C17 C18 SING N N 31 N N RUI C4 H1 SING N N 32 N N RUI C9 H3 SING N N 33 N N RUI C11 H4 SING N N 34 N N RUI C10 H5 SING N N 35 N N RUI C6 H6 SING N N 36 N N RUI C5 H7 SING N N 37 N N RUI N H2 SING N N 38 N N RUI H8 C14 SING N N 39 N N RUI H9 C15 SING N N 40 N N RUI H10 C16 SING N N 41 N N RUI H11 C17 SING N N 42 N N RUI H12 C18 SING N N 43 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 RUI SMILES ACDLabs 14.52 "O=C1NC=C2c3c1ccc1cccn(c13)[Ru]13452(C#[O+])[CH]2=[CH]1[CH]3=[CH]4C25" RUI InChI InChI 1.06 "InChI=1S/C12H7N2O.C5H5.CO.Ru/c15-12-10-4-3-8-2-1-6-13-11(8)9(10)5-7-14-12;1-2-4-5-3-1;1-2;/h1-4,6-7H,(H,14,15);1-5H;;/q;;+1;" RUI InChIKey InChI 1.06 TYJLKFDQQSLXQM-UHFFFAOYSA-N RUI SMILES_CANONICAL CACTVS 3.385 "O=C1NC=C([Ru](C#[O+])C2C=CC=C2)c3c1ccc4cccnc34" RUI SMILES CACTVS 3.385 "O=C1NC=C([Ru](C#[O+])C2C=CC=C2)c3c1ccc4cccnc34" RUI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)([CH]9=[CH]5C6[CH]7=[CH]89)C#[O+]" RUI SMILES "OpenEye OEToolkits" 3.1.0.0 "c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)([CH]9=[CH]5C6[CH]7=[CH]89)C#[O+]" # _pdbx_chem_comp_identifier.comp_id RUI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 14.52 _pdbx_chem_comp_identifier.identifier "(carbonyl-kappaC)[(1,2,3,4,5-eta)-cyclopentadienyl](7-oxo-7,8-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium(1+)" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id RUI _pdbx_chem_comp_atom_coordination.atom_id RU _pdbx_chem_comp_atom_coordination.number 8 _pdbx_chem_comp_atom_coordination.geometry_calculated sandwich_5_3 _pdbx_chem_comp_atom_coordination.geometry_generic "sandwich 5 3" _pdbx_chem_comp_atom_coordination.geometry_abbr SAN _pdbx_chem_comp_atom_coordination.provenance MetalCoord _pdbx_chem_comp_atom_coordination.representative_entry_id 3WE8 # _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 RUI _pdbx_chem_comp_atom_coordination_sphere.atom_id RU _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SAN{Ru,C,C,C,C,C,C,C,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 3WE8 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RUI "Create component" 2013-07-23 PDBJ RUI "Modify formula" 2013-08-01 PDBJ RUI "Modify name" 2014-05-07 PDBJ RUI "Initial release" 2014-05-21 RCSB RUI "Other modification" 2026-07-08 RCSB RUI "Other modification" 2026-07-17 RCSB RUI "Other modification" 2026-07-31 RCSB #