data_7G4 # _chem_comp.id 7G4 _chem_comp.name ruthenocene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "bis[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 231.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7G4 _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 5TOP _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 7G4 C11 C1 C 0 1 N N N -32.148 41.459 23.370 -32.148 41.459 23.370 C11 7G4 1 7G4 C12 C2 C 0 1 N N N -31.552 41.518 24.631 -31.552 41.518 24.631 C12 7G4 2 7G4 C13 C3 C 0 1 N N N -31.594 40.253 25.197 -31.594 40.253 25.197 C13 7G4 3 7G4 C14 C4 C 0 1 N N N -32.194 39.403 24.281 -32.194 39.403 24.281 C14 7G4 4 7G4 C15 C5 C 0 1 N N N -32.540 40.143 23.148 -32.540 40.143 23.148 C15 7G4 5 7G4 C16 C6 C 0 1 N N N -35.561 42.020 25.035 -35.561 42.020 25.035 C16 7G4 6 7G4 RU RU1 RU 0 0 N N N -33.647 40.941 24.882 -33.647 40.941 24.882 RU 7G4 7 7G4 C17 C7 C 0 1 N N N -35.816 40.759 24.528 -35.816 40.759 24.528 C17 7G4 8 7G4 C18 C8 C 0 1 N N N -35.451 39.826 25.483 -35.451 39.826 25.483 C18 7G4 9 7G4 C19 C9 C 0 1 N N N -34.970 40.512 26.587 -34.970 40.512 26.587 C19 7G4 10 7G4 C20 C10 C 0 1 N N N -35.043 41.861 26.315 -35.043 41.861 26.315 C20 7G4 11 7G4 H1 H1 H 0 1 N N N -32.459 42.328 22.772 -32.459 42.328 22.771 H1 7G4 12 7G4 H2 H2 H 0 1 N N N -31.324 42.447 25.175 -31.324 42.447 25.175 H2 7G4 13 7G4 H3 H3 H 0 1 N N N -31.403 40.020 26.255 -31.403 40.020 26.255 H3 7G4 14 7G4 H4 H4 H 0 1 N N N -32.567 38.393 24.507 -32.567 38.393 24.507 H4 7G4 15 7G4 H5 H5 H 0 1 N N N -33.224 39.807 22.355 -33.224 39.807 22.355 H5 7G4 16 7G4 H6 H6 H 0 1 N N N -35.544 42.953 24.452 -35.544 42.953 24.452 H6 7G4 17 7G4 H7 H7 H 0 1 N N N -36.028 40.533 23.473 -36.028 40.533 23.472 H7 7G4 18 7G4 H8 H8 H 0 1 N N N -35.331 38.747 25.304 -35.331 38.747 25.304 H8 7G4 19 7G4 H9 H9 H 0 1 N N N -34.413 40.060 27.420 -34.413 40.060 27.420 H9 7G4 20 7G4 H10 H10 H 0 1 N N N -34.550 42.653 26.897 -34.550 42.653 26.897 H10 7G4 21 # # 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 7G4 C11 C12 SING N N 1 7G4 C11 C15 SING N N 2 7G4 C11 RU SING N N 3 7G4 C12 C13 SING N N 4 7G4 C12 RU SING N N 5 7G4 C13 C14 SING N N 6 7G4 C13 RU SING N N 7 7G4 C14 C15 SING N N 8 7G4 C14 RU SING N N 9 7G4 C15 RU SING N N 10 7G4 C16 RU SING N N 11 7G4 C16 C17 SING N N 12 7G4 C16 C20 SING N N 13 7G4 RU C17 SING N N 14 7G4 RU C18 SING N N 15 7G4 RU C19 SING N N 16 7G4 RU C20 SING N N 17 7G4 C17 C18 SING N N 18 7G4 C18 C19 SING N N 19 7G4 C19 C20 SING N N 20 7G4 C11 H1 SING N N 21 7G4 C12 H2 SING N N 22 7G4 C13 H3 SING N N 23 7G4 C14 H4 SING N N 24 7G4 C15 H5 SING N N 25 7G4 C16 H6 SING N N 26 7G4 C17 H7 SING N N 27 7G4 C18 H8 SING N N 28 7G4 C19 H9 SING N N 29 7G4 C20 H10 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 7G4 SMILES ACDLabs 12.01 C1%12C%11C4C35 7G4 InChI InChI 1.03 "InChI=1S/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;" 7G4 InChIKey InChI 1.03 BKEJVRMLCVMJLG-UHFFFAOYSA-N 7G4 SMILES_CANONICAL CACTVS 3.385 "[Ru].C1CCCC1.C2CCCC2" 7G4 SMILES CACTVS 3.385 "[Ru].C1CCCC1.C2CCCC2" 7G4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C12C3[Ru]1456789(C2C4C53)C1C6C7C8C91" 7G4 SMILES "OpenEye OEToolkits" 2.0.6 "C12C3[Ru]1456789(C2C4C53)C1C6C7C8C91" # # 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 7G4 "SYSTEMATIC NAME" ACDLabs 12.01 "bis[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium" 7G4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ruthenocene # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7G4 "Create component" 2016-10-19 RCSB 7G4 "Initial release" 2017-11-08 RCSB 7G4 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7G4 _pdbx_chem_comp_synonyms.name "bis[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##