data_RUI # _chem_comp.id RUI _chem_comp.name "Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H7 N2 O2 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-23 _chem_comp.pdbx_modified_date 2014-05-16 _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 384.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RUI _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 3WE8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 RUI O O O 0 1 N N N -70.885 117.227 -3.004 -70.885 117.227 -3.004 O RUI 1 RUI C2 C2 C 0 1 Y N N -70.939 117.693 -1.838 -70.939 117.693 -1.838 C2 RUI 2 RUI N N N 0 1 Y N N -70.686 116.895 -0.756 -70.686 116.895 -0.756 N RUI 3 RUI C4 C4 C 0 1 Y N N -70.727 117.315 0.539 -70.727 117.315 0.539 C4 RUI 4 RUI C3 C3 C 0 1 Y N N -71.058 118.626 0.805 -71.058 118.626 0.805 C3 RUI 5 RUI C1 C1 C 0 1 Y N N -71.320 119.542 -0.310 -71.320 119.542 -0.310 C1 RUI 6 RUI C7 C7 C 0 1 Y N N -71.621 120.847 0.001 -71.621 120.847 0.001 C7 RUI 7 RUI N1 N1 N 0 1 Y N N -71.600 121.208 1.274 -71.600 121.208 1.274 N1 RUI 8 RUI C9 C9 C 0 1 Y N N -71.927 122.445 1.680 -71.927 122.445 1.680 C9 RUI 9 RUI C11 C11 C 0 1 Y N N -72.217 123.410 0.704 -72.217 123.410 0.704 C11 RUI 10 RUI C10 C10 C 0 1 Y N N -72.203 123.066 -0.657 -72.203 123.066 -0.657 C10 RUI 11 RUI C8 C8 C 0 1 Y N N -71.884 121.757 -1.022 -71.884 121.757 -1.022 C8 RUI 12 RUI C6 C6 C 0 1 Y N N -71.850 121.333 -2.347 -71.850 121.333 -2.347 C6 RUI 13 RUI C5 C5 C 0 1 Y N N -71.561 120.001 -2.674 -71.561 120.001 -2.674 C5 RUI 14 RUI C C C 0 1 Y N N -71.281 119.115 -1.624 -71.281 119.115 -1.624 C RUI 15 RUI O11 O11 O 0 1 N N N -68.670 120.005 2.957 -68.670 120.005 2.957 O11 RUI 16 RUI C13 C13 C 0 1 N N N -69.937 119.818 2.820 -69.937 119.818 2.820 C13 RUI 17 RUI RU RU RU 0 0 N N N -71.220 119.632 2.690 -71.220 119.632 2.690 RU RUI 18 RUI C14 C14 C 0 1 N N N -71.992 119.719 4.758 -71.992 119.719 4.758 C14 RUI 19 RUI C15 C15 C 0 1 N N N -71.313 118.563 4.620 -71.313 118.563 4.620 C15 RUI 20 RUI C16 C16 C 0 1 N N N -71.942 117.822 3.693 -71.942 117.822 3.693 C16 RUI 21 RUI C17 C17 C 0 1 N N N -73.014 118.503 3.249 -73.014 118.503 3.249 C17 RUI 22 RUI C18 C18 C 0 1 N N N -73.043 119.683 3.904 -73.043 119.683 3.904 C18 RUI 23 RUI H1 H1 H 0 1 N N N -70.504 116.631 1.345 -70.504 116.631 1.345 H1 RUI 24 RUI H3 H3 H 0 1 N N N -71.966 122.691 2.731 -71.966 122.691 2.731 H3 RUI 25 RUI H4 H4 H 0 1 N N N -72.452 124.422 1.001 -72.452 124.422 1.001 H4 RUI 26 RUI H5 H5 H 0 1 N N N -72.436 123.804 -1.411 -72.436 123.804 -1.411 H5 RUI 27 RUI H6 H6 H 0 1 N N N -72.050 122.042 -3.137 -72.050 122.042 -3.137 H6 RUI 28 RUI H7 H7 H 0 1 N N N -71.554 119.668 -3.701 -71.554 119.668 -3.701 H7 RUI 29 RUI H2 H2 H 0 1 N N N -70.455 115.937 -0.928 -70.455 115.937 -0.928 H2 RUI 30 # 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 RUI O C2 DOUB N N 1 RUI C2 N SING Y N 2 RUI C2 C SING Y N 3 RUI N C4 SING Y N 4 RUI C4 C3 DOUB Y N 5 RUI C3 C1 SING Y N 6 RUI C3 RU SING N N 7 RUI C1 C7 SING Y N 8 RUI C1 C DOUB Y N 9 RUI C7 N1 SING Y N 10 RUI C7 C8 DOUB Y N 11 RUI N1 C9 DOUB Y N 12 RUI N1 RU SING N N 13 RUI C9 C11 SING Y N 14 RUI C11 C10 DOUB Y N 15 RUI C10 C8 SING Y N 16 RUI C8 C6 SING Y N 17 RUI C6 C5 DOUB Y N 18 RUI C5 C SING Y N 19 RUI O11 C13 TRIP N N 20 RUI C13 RU SING N N 21 RUI RU C14 SING N N 22 RUI RU C15 SING N N 23 RUI RU C16 SING N N 24 RUI RU C17 SING N N 25 RUI RU C18 SING N N 26 RUI C14 C15 SING N N 27 RUI C14 C18 DOUB N N 28 RUI C15 C16 DOUB N N 29 RUI C16 C17 SING N N 30 RUI C17 C18 SING N N 31 RUI C4 H1 SING N N 32 RUI C9 H3 SING N N 33 RUI C11 H4 SING N N 34 RUI C10 H5 SING N N 35 RUI C6 H6 SING N N 36 RUI C5 H7 SING N N 37 RUI N H2 SING N N 38 # 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 InChI InChI 1.03 "InChI=1S/C12H7N2O.C5H.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);1H;;" RUI InChIKey InChI 1.03 KWEXAKARNWEITR-UHFFFAOYSA-N RUI SMILES_CANONICAL CACTVS 3.385 "[Ru]|1|2|3|45(|[C-]#[O+])(|C6C|1=C|2C|3=C|46)|n7cccc8ccc9c(=O)[nH]cc5c9c78" RUI SMILES CACTVS 3.385 "[Ru]|1|2|3|45(|[C-]#[O+])(|C6C|1=C|2C|3=C|46)|n7cccc8ccc9c(=O)[nH]cc5c9c78" RUI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)(C9=C5[C]6C7=C89)C#O" RUI SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)(C9=C5[C]6C7=C89)C#O" # 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 #