data_4A6 # _chem_comp.id 4A6 _chem_comp.name "[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-27 _chem_comp.pdbx_modified_date 2016-01-22 _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 235.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4A6 _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 4XUJ _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 4A6 C1 C1 C 0 1 N N N -32.067 -19.373 24.002 -32.067 -19.373 24.002 C1 4A6 1 4A6 C2 C2 C 0 1 N N N -31.407 -20.643 24.463 -31.407 -20.643 24.463 C2 4A6 2 4A6 C3 C3 C 0 1 N N N -30.732 -21.498 23.508 -30.732 -21.498 23.508 C3 4A6 3 4A6 C4 C4 C 0 1 N N N -30.039 -22.670 23.969 -30.039 -22.670 23.969 C4 4A6 4 4A6 C5 C5 C 0 1 N N N -29.913 -22.965 25.384 -29.913 -22.965 25.384 C5 4A6 5 4A6 C6 C6 C 0 1 N N N -29.095 -24.147 25.866 -29.095 -24.147 25.866 C6 4A6 6 4A6 C7 C7 C 0 1 N N N -27.612 -24.013 25.483 -27.612 -24.013 25.483 C7 4A6 7 4A6 C8 C8 C 0 1 N N N -29.667 -25.493 25.404 -29.667 -25.493 25.404 C8 4A6 8 4A6 C9 C9 C 0 1 N N N -30.628 -22.071 26.317 -30.628 -22.071 26.317 C9 4A6 9 4A6 C10 C10 C 0 1 N N N -31.325 -20.919 25.876 -31.325 -20.919 25.876 C10 4A6 10 4A6 RU RU RU 0 0 N N N -29.276 -20.840 25.097 -29.276 -20.840 25.097 RU 4A6 11 4A6 H1 H1 H 0 1 N N N -32.523 -18.863 24.863 -32.523 -18.863 24.863 H1 4A6 12 4A6 H2 H2 H 0 1 N N N -31.315 -18.715 23.542 -31.315 -18.715 23.542 H2 4A6 13 4A6 H3 H3 H 0 1 N N N -32.846 -19.612 23.263 -32.846 -19.612 23.263 H3 4A6 14 4A6 H6 H6 H 0 1 N N N -29.140 -24.143 26.965 -29.140 -24.143 26.965 H6 4A6 15 4A6 H7 H7 H 0 1 N N N -27.057 -24.889 25.851 -27.057 -24.889 25.851 H7 4A6 16 4A6 H8 H8 H 0 1 N N N -27.520 -23.954 24.388 -27.520 -23.954 24.388 H8 4A6 17 4A6 H9 H9 H 0 1 N N N -27.198 -23.100 25.936 -27.198 -23.100 25.935 H9 4A6 18 4A6 H10 H10 H 0 1 N N N -29.035 -26.310 25.782 -29.035 -26.310 25.782 H10 4A6 19 4A6 H11 H11 H 0 1 N N N -30.689 -25.610 25.794 -30.689 -25.610 25.794 H11 4A6 20 4A6 H12 H12 H 0 1 N N N -29.688 -25.524 24.305 -29.688 -25.524 24.305 H12 4A6 21 4A6 H4 H4 H 0 1 N N N -29.201 -23.006 23.340 -29.201 -23.006 23.340 H4 4A6 22 4A6 H5 H5 H 0 1 N N N -30.408 -21.048 22.558 -30.408 -21.048 22.558 H5 4A6 23 4A6 H14 H14 H 0 1 N N N -31.456 -20.081 26.576 -31.456 -20.081 26.576 H14 4A6 24 4A6 H13 H13 H 0 1 N N N -30.238 -22.049 27.345 -30.238 -22.049 27.345 H13 4A6 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 4A6 C1 C2 SING N N 1 4A6 C2 C3 SING N N 2 4A6 C2 C10 DOUB N N 3 4A6 C2 RU SING N N 4 4A6 C3 C4 DOUB N N 5 4A6 C3 RU SING N N 6 4A6 C4 C5 SING N N 7 4A6 C4 RU SING N N 8 4A6 C5 C6 SING N N 9 4A6 C5 C9 DOUB N N 10 4A6 C5 RU SING N N 11 4A6 C6 C7 SING N N 12 4A6 C6 C8 SING N N 13 4A6 C9 C10 SING N N 14 4A6 C9 RU SING N N 15 4A6 C10 RU SING N N 16 4A6 C1 H1 SING N N 17 4A6 C1 H2 SING N N 18 4A6 C1 H3 SING N N 19 4A6 C6 H6 SING N N 20 4A6 C7 H7 SING N N 21 4A6 C7 H8 SING N N 22 4A6 C7 H9 SING N N 23 4A6 C8 H10 SING N N 24 4A6 C8 H11 SING N N 25 4A6 C8 H12 SING N N 26 4A6 C4 H4 SING N N 27 4A6 C3 H5 SING N N 28 4A6 C10 H14 SING N N 29 4A6 C9 H13 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 4A6 InChI InChI 1.03 "InChI=1S/C10H8.Ru/c1-8(2)10-6-4-9(3)5-7-10;/h3H2,1-2H3;" 4A6 InChIKey InChI 1.03 UGCPEEMQJJGXOS-UHFFFAOYSA-N 4A6 SMILES_CANONICAL CACTVS 3.385 "[Ru]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C)=C(C)C" 4A6 SMILES CACTVS 3.385 "[Ru]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C)=C(C)C" 4A6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=C12=C3[Ru]1456C2=C4C5(=C63)=C)C" 4A6 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=C12=C3[Ru]1456C2=C4C5(=C63)=C)C" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4A6 "Create component" 2015-02-27 RCSB 4A6 "Modify name" 2015-04-02 PDBJ 4A6 "Modify formula" 2015-04-02 PDBJ 4A6 "Modify linking type" 2015-04-02 PDBJ 4A6 "Initial release" 2016-01-27 RCSB #