data_RU7 # _chem_comp.id RU7 _chem_comp.name "PARA-CYMENE RUTHENIUM CHLORIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 Cl2 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-13 _chem_comp.pdbx_modified_date 2013-03-25 _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 306.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RU7 _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 ? _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 RU7 C10 C10 C 0 1 N N N -11.931 8.552 16.141 -11.931 8.552 16.141 C10 RU7 1 RU7 C8 C8 C 0 1 N N N -11.195 9.679 15.413 -11.195 9.679 15.413 C8 RU7 2 RU7 C9 C9 C 0 1 N N N -10.940 10.838 16.359 -10.940 10.838 16.359 C9 RU7 3 RU7 C4 C4 C 0 1 N N N -9.961 9.113 14.801 -9.961 9.113 14.801 C4 RU7 4 RU7 C5 C5 C 0 1 N N N -8.866 8.692 15.566 -8.866 8.692 15.566 C5 RU7 5 RU7 C6 C6 C 0 1 N N N -7.739 8.142 14.939 -7.739 8.142 14.939 C6 RU7 6 RU7 C3 C3 C 0 1 N N N -9.915 8.973 13.420 -9.915 8.973 13.420 C3 RU7 7 RU7 C2 C2 C 0 1 N N N -8.794 8.419 12.788 -8.794 8.419 12.788 C2 RU7 8 RU7 C1 C1 C 0 1 N N N -7.700 8.007 13.550 -7.700 8.007 13.550 C1 RU7 9 RU7 C7 C7 C 0 1 N N N -6.490 7.426 12.854 -6.490 7.426 12.854 C7 RU7 10 RU7 RU1 RU1 RU 0 0 N N N -8.097 10.201 13.885 -8.097 10.201 13.885 RU1 RU7 11 RU7 CL1 CL1 CL 0 0 N Y N -5.803 10.860 13.429 -5.803 10.860 13.429 CL1 RU7 12 RU7 CL2 CL2 CL 0 0 N Y N -8.724 11.829 12.328 -8.724 11.829 12.328 CL2 RU7 13 RU7 H101 H101 H 0 0 N N N -12.109 7.720 15.444 -12.109 7.720 15.444 H101 RU7 14 RU7 H102 H102 H 0 0 N N N -11.319 8.200 16.984 -11.319 8.200 16.984 H102 RU7 15 RU7 H103 H103 H 0 0 N N N -12.894 8.927 16.518 -12.894 8.927 16.518 H103 RU7 16 RU7 H8 H8 H 0 1 N N N -11.848 10.039 14.604 -11.848 10.039 14.604 H8 RU7 17 RU7 H91 H91 H 0 1 N N N -10.411 11.640 15.823 -10.411 11.640 15.823 H91 RU7 18 RU7 H92 H92 H 0 1 N N N -11.900 11.221 16.737 -11.900 11.221 16.737 H92 RU7 19 RU7 H93 H93 H 0 1 N N N -10.325 10.494 17.203 -10.325 10.493 17.203 H93 RU7 20 RU7 H5 H5 H 0 1 N N N -8.699 9.210 16.522 -8.699 9.210 16.522 H5 RU7 21 RU7 H6 H6 H 0 1 N N N -6.777 8.236 15.464 -6.777 8.236 15.464 H6 RU7 22 RU7 H3 H3 H 0 1 N N N -10.581 9.606 12.815 -10.581 9.606 12.816 H3 RU7 23 RU7 H2 H2 H 0 1 N N N -8.648 8.609 11.714 -8.648 8.609 11.715 H2 RU7 24 RU7 H71 H71 H 0 1 N N N -6.664 7.409 11.768 -6.664 7.409 11.768 H71 RU7 25 RU7 H72 H72 H 0 1 N N N -5.608 8.045 13.074 -5.608 8.045 13.074 H72 RU7 26 RU7 H73 H73 H 0 1 N N N -6.317 6.401 13.214 -6.317 6.401 13.214 H73 RU7 27 # 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 RU7 C10 C8 SING N N 1 RU7 C10 H101 SING N N 2 RU7 C10 H102 SING N N 3 RU7 C10 H103 SING N N 4 RU7 C8 C9 SING N N 5 RU7 C8 C4 SING N N 6 RU7 C8 H8 SING N N 7 RU7 C9 H91 SING N N 8 RU7 C9 H92 SING N N 9 RU7 C9 H93 SING N N 10 RU7 C4 C5 SING N N 11 RU7 C4 C3 DOUB N N 12 RU7 C4 RU1 SING N N 13 RU7 C5 C6 DOUB N N 14 RU7 C5 RU1 SING N N 15 RU7 C5 H5 SING N N 16 RU7 C6 C1 SING N N 17 RU7 C6 RU1 SING N N 18 RU7 C6 H6 SING N N 19 RU7 C3 C2 SING N N 20 RU7 C3 RU1 SING N N 21 RU7 C3 H3 SING N N 22 RU7 C2 C1 DOUB N N 23 RU7 C2 RU1 SING N N 24 RU7 C2 H2 SING N N 25 RU7 C1 C7 SING N N 26 RU7 C1 RU1 SING N N 27 RU7 C7 H71 SING N N 28 RU7 C7 H72 SING N N 29 RU7 C7 H73 SING N N 30 RU7 RU1 CL1 SING N N 31 RU7 RU1 CL2 SING N N 32 # 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 RU7 SMILES ACDLabs 12.01 "Cl[Ru]65432(Cl)C1=C6C5(=C4C3=C12C(C)C)C" RU7 InChI InChI 1.03 "InChI=1S/C10H14.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10;;;/h4-8H,1-3H3;2*1H;/q;;;+2/p-2" RU7 InChIKey InChI 1.03 UCXDWSTYBSBFFB-UHFFFAOYSA-L RU7 SMILES_CANONICAL CACTVS 3.370 "CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|4)C|5(=C3|6)C" RU7 SMILES CACTVS 3.370 "CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|4)C|5(=C3|6)C" RU7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C12=[CH]3[Ru]1456([CH]2=[CH]4C5(=[CH]63)C)(Cl)Cl" RU7 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C12=[CH]3[Ru]1456([CH]2=[CH]4C5(=[CH]63)C)(Cl)Cl" # 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 RU7 "SYSTEMATIC NAME" OpenEye/Lexichem 1.4 "dichlororuthenium; 1-methyl-4-[(2R)-propan-2-yl]benzene" RU7 "SYSTEMATIC NAME" ACDLabs 12.01 "dichloro[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RU7 "Create component" 2005-05-13 RCSB RU7 "Modify leaving atom flag" 2013-03-25 RCSB #