data_E3D # _chem_comp.id E3D _chem_comp.name "dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 Cl2 N2 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium(II)" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-11-29 _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 318.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E3D _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 6BO1 _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 E3D C1 C1 C 0 1 Y N N 9.228 -8.114 -6.613 0.436 0.000 -0.001 C1 E3D 1 E3D C2 C2 C 0 1 N N N 7.080 -6.996 -5.797 0.703 -2.468 0.004 C2 E3D 2 E3D C3 C3 C 0 1 N N N 11.204 -8.573 -8.136 0.703 2.468 0.001 C3 E3D 3 E3D C4 C4 C 0 1 Y N N 9.382 -6.920 -8.561 2.502 0.703 -0.001 C4 E3D 4 E3D C5 C5 C 0 1 Y N N 8.251 -6.502 -7.904 2.502 -0.703 0.001 C5 E3D 5 E3D C6 C6 C 0 1 Y N N 7.420 -5.517 -8.441 3.713 -1.393 0.002 C6 E3D 6 E3D C7 C7 C 0 1 Y N N 7.786 -4.992 -9.648 4.898 -0.694 -0.000 C7 E3D 7 E3D C8 C8 C 0 1 Y N N 8.891 -5.381 -10.331 4.898 0.694 -0.002 C8 E3D 8 E3D C9 C9 C 0 1 Y N N 9.743 -6.386 -9.812 3.713 1.393 -0.003 C9 E3D 9 E3D N1 N1 N 0 1 Y N N 9.978 -7.915 -7.737 1.191 1.086 -0.000 N1 E3D 10 E3D N2 N2 N 1 1 Y N N 8.180 -7.233 -6.720 1.191 -1.086 0.003 N2 E3D 11 E3D CL1 CL1 CL 0 0 N N N 10.286 -11.100 -6.585 -2.654 1.905 0.002 CL1 E3D 12 E3D CL2 CL2 CL 0 0 N N N 7.302 -10.321 -5.062 -2.654 -1.905 -0.002 CL2 E3D 13 E3D RU1 RU1 RU 0 0 N N N 9.566 -9.393 -5.033 -1.554 -0.000 -0.001 RU1 E3D 14 E3D H1 H1 H 0 1 N N N 7.185 -7.657 -4.924 0.583 -2.809 1.033 H1 E3D 15 E3D H2 H2 H 0 1 N N N 7.098 -5.947 -5.467 -0.258 -2.514 -0.508 H2 E3D 16 E3D H3 H3 H 0 1 N N N 6.126 -7.205 -6.303 1.421 -3.107 -0.510 H3 E3D 17 E3D H4 H4 H 0 1 N N N 11.496 -9.303 -7.367 0.582 2.811 -1.026 H4 E3D 18 E3D H5 H5 H 0 1 N N N 11.047 -9.092 -9.093 -0.257 2.513 0.515 H5 E3D 19 E3D H6 H6 H 0 1 N N N 12.001 -7.824 -8.252 1.421 3.106 0.515 H6 E3D 20 E3D H7 H7 H 0 1 N N N 6.530 -5.186 -7.927 3.720 -2.473 0.003 H7 E3D 21 E3D H8 H8 H 0 1 N N N 7.161 -4.225 -10.082 5.836 -1.230 0.000 H8 E3D 22 E3D H9 H9 H 0 1 N N N 9.123 -4.920 -11.280 5.836 1.230 -0.003 H9 E3D 23 E3D H10 H10 H 0 1 N N N 10.619 -6.723 -10.346 3.720 2.473 -0.004 H10 E3D 24 # # 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 E3D C8 C9 DOUB Y N 1 E3D C8 C7 SING Y N 2 E3D C9 C4 SING Y N 3 E3D C7 C6 DOUB Y N 4 E3D C4 C5 DOUB Y N 5 E3D C4 N1 SING Y N 6 E3D C6 C5 SING Y N 7 E3D C3 N1 SING N N 8 E3D C5 N2 SING Y N 9 E3D N1 C1 SING Y N 10 E3D N2 C1 DOUB Y N 11 E3D N2 C2 SING N N 12 E3D C1 RU1 SING N N 13 E3D CL1 RU1 SING N N 14 E3D CL2 RU1 SING N N 15 E3D C2 H1 SING N N 16 E3D C2 H2 SING N N 17 E3D C2 H3 SING N N 18 E3D C3 H4 SING N N 19 E3D C3 H5 SING N N 20 E3D C3 H6 SING N N 21 E3D C6 H7 SING N N 22 E3D C7 H8 SING N N 23 E3D C8 H9 SING N N 24 E3D C9 H10 SING N N 25 # # 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 E3D SMILES ACDLabs 12.01 "c1([Ru](Cl)Cl)n(C)c2c([n+]1C)cccc2" E3D InChI InChI 1.03 "InChI=1S/C9H10N2.2ClH.Ru/c1-10-7-11(2)9-6-4-3-5-8(9)10;;;/h3-6H,1-2H3;2*1H;/q+1;;;+2/p-2" E3D InChIKey InChI 1.03 AATWLMBEQHDZRT-UHFFFAOYSA-L E3D SMILES_CANONICAL CACTVS 3.385 "Cn1c2ccccc2[n+](C)c1[Ru](Cl)Cl" E3D SMILES CACTVS 3.385 "Cn1c2ccccc2[n+](C)c1[Ru](Cl)Cl" E3D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2ccccc2[n+](c1[Ru](Cl)Cl)C" E3D SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c2ccccc2[n+](c1[Ru](Cl)Cl)C" # # 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 E3D "SYSTEMATIC NAME" ACDLabs 12.01 "dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium" E3D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "bis(chloranyl)-(1,3-dimethylbenzimidazol-3-ium-2-yl)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 E3D "Create component" 2017-11-29 RCSB E3D "Modify synonyms" 2018-03-19 RCSB E3D "Initial release" 2018-05-16 RCSB E3D "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E3D _pdbx_chem_comp_synonyms.name "dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium(II)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##