data_RU3 # _chem_comp.id RU3 _chem_comp.name "ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H18 N8 O5 Ru2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-26 _chem_comp.pdbx_modified_date 2020-02-21 _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 436.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RU3 _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 6V3C _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 RU3 N N1 N 0 1 N N N -6.636 -38.474 -26.553 2.291 -1.789 1.508 N RU3 1 RU3 C C1 C 0 1 N N N -7.415 -35.276 -25.587 3.578 1.283 -0.592 C RU3 2 RU3 O O1 O 0 1 N N N -4.036 -38.212 -26.183 0.005 -1.318 -0.050 O RU3 3 RU3 C1 C2 C 0 1 N N N -4.262 -42.572 -27.560 -3.348 1.549 0.555 C1 RU3 4 RU3 N1 N2 N 0 1 N N N -5.200 -37.191 -28.243 0.576 0.642 1.875 N1 RU3 5 RU3 N2 N3 N 0 1 N N N -4.329 -35.721 -26.373 0.731 1.196 -1.067 N2 RU3 6 RU3 N3 N4 N 0 1 N N N -5.713 -37.025 -24.684 2.446 -1.237 -1.434 N3 RU3 7 RU3 N4 N5 N 0 1 N N N -4.850 -39.987 -27.961 -2.607 -2.105 -0.714 N4 RU3 8 RU3 N5 N6 N 0 1 N N N -2.392 -39.447 -27.671 -1.971 -0.647 1.828 N5 RU3 9 RU3 N6 N7 N 0 1 N N N -2.558 -39.977 -25.187 -0.478 1.429 0.263 N6 RU3 10 RU3 N7 N8 N 0 1 N N N -5.027 -40.488 -25.450 -1.114 -0.028 -2.279 N7 RU3 11 RU3 O1 O2 O 0 1 N N N -6.838 -35.991 -26.716 3.017 0.724 0.492 O1 RU3 12 RU3 O2 O3 O 0 1 N N N -6.709 -34.590 -24.867 4.569 1.964 -0.477 O2 RU3 13 RU3 O3 O4 O 0 1 N N N -3.325 -41.688 -26.885 -3.090 0.643 -0.401 O3 RU3 14 RU3 O4 O5 O 0 1 N N N -4.316 -42.603 -28.778 -4.350 2.223 0.494 O4 RU3 15 RU3 RU RU1 RU 0 0 N N N -3.716 -39.958 -26.564 -1.543 -0.338 -0.226 RU RU3 16 RU3 RU1 RU2 RU 0 0 N N N -5.458 -37.119 -26.463 1.511 -0.297 0.221 RU1 RU3 17 RU3 H1 H1 H 0 1 N N N -6.981 -38.678 -25.637 2.676 -1.379 2.346 H1 RU3 18 RU3 H2 H2 H 0 1 N N N -7.398 -38.214 -27.146 1.587 -2.477 1.733 H2 RU3 19 RU3 H3 H3 H 0 1 N N N -8.473 -35.353 -25.386 3.143 1.124 -1.568 H3 RU3 20 RU3 H4 H4 H 0 1 N N N -4.915 -43.206 -26.978 -2.662 1.676 1.379 H4 RU3 21 RU3 H5 H5 H 0 1 N N N -4.429 -37.795 -28.444 0.187 -0.041 2.507 H5 RU3 22 RU3 H6 H6 H 0 1 N N N -6.024 -37.544 -28.685 1.220 1.253 2.356 H6 RU3 23 RU3 H7 H7 H 0 1 N N N -4.249 -35.417 -25.424 1.189 1.173 -1.966 H7 RU3 24 RU3 H8 H8 H 0 1 N N N -3.429 -35.997 -26.711 -0.268 1.099 -1.168 H8 RU3 25 RU3 H9 H9 H 0 1 N N N -5.886 -37.941 -24.323 1.815 -1.297 -2.219 H9 RU3 26 RU3 H10 H10 H 0 1 N N N -4.896 -36.644 -24.250 3.296 -0.757 -1.690 H10 RU3 27 RU3 H11 H11 H 0 1 N N N -5.759 -40.260 -27.647 -3.127 -2.445 0.081 H11 RU3 28 RU3 H12 H12 H 0 1 N N N -4.898 -39.076 -28.370 -3.214 -1.954 -1.506 H12 RU3 29 RU3 H13 H13 H 0 1 N N N -1.546 -39.335 -27.150 -2.357 -1.567 1.982 H13 RU3 30 RU3 H14 H14 H 0 1 N N N -2.259 -40.144 -28.376 -1.150 -0.500 2.395 H14 RU3 31 RU3 H15 H15 H 0 1 N N N -2.731 -39.191 -24.594 -0.568 2.119 -0.468 H15 RU3 32 RU3 H16 H16 H 0 1 N N N -2.676 -40.821 -24.664 -0.782 1.801 1.151 H16 RU3 33 RU3 H17 H17 H 0 1 N N N -4.665 -40.566 -24.521 -0.695 0.877 -2.428 H17 RU3 34 RU3 H18 H18 H 0 1 N N N -5.767 -39.816 -25.463 -0.525 -0.763 -2.640 H18 RU3 35 # # 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 RU3 O4 C1 DOUB N N 1 RU3 N1 RU1 SING N N 2 RU3 N4 RU SING N N 3 RU3 N5 RU SING N N 4 RU3 C1 O3 SING N N 5 RU3 O3 RU SING N N 6 RU3 O1 RU1 SING N N 7 RU3 O1 C SING N N 8 RU3 RU O SING N N 9 RU3 RU N7 SING N N 10 RU3 RU N6 SING N N 11 RU3 N RU1 SING N N 12 RU3 RU1 N2 SING N N 13 RU3 RU1 O SING N N 14 RU3 RU1 N3 SING N N 15 RU3 C O2 DOUB N N 16 RU3 N H1 SING N N 17 RU3 N H2 SING N N 18 RU3 C H3 SING N N 19 RU3 C1 H4 SING N N 20 RU3 N1 H5 SING N N 21 RU3 N1 H6 SING N N 22 RU3 N2 H7 SING N N 23 RU3 N2 H8 SING N N 24 RU3 N3 H9 SING N N 25 RU3 N3 H10 SING N N 26 RU3 N4 H11 SING N N 27 RU3 N4 H12 SING N N 28 RU3 N5 H13 SING N N 29 RU3 N5 H14 SING N N 30 RU3 N6 H15 SING N N 31 RU3 N6 H16 SING N N 32 RU3 N7 H17 SING N N 33 RU3 N7 H18 SING N N 34 # # 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 RU3 SMILES ACDLabs 12.01 "N[Ru](O[Ru](N)(N)(N)(N)OC=O)(N)(N)(N)OC=O" RU3 InChI InChI 1.03 "InChI=1S/2CH2O2.8H2N.O.2Ru/c2*2-1-3;;;;;;;;;;;/h2*1H,(H,2,3);8*1H2;;;/q;;8*-1;;2*+5/p-2" RU3 InChIKey InChI 1.03 NJIATLYSFWLYKK-UHFFFAOYSA-L RU3 SMILES_CANONICAL CACTVS 3.385 "N[Ru](N)(N)(N)(OC=O)O[Ru](N)(N)(N)(N)OC=O" RU3 SMILES CACTVS 3.385 "N[Ru](N)(N)(N)(OC=O)O[Ru](N)(N)(N)(N)OC=O" RU3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(=O)O[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)OC=O" RU3 SMILES "OpenEye OEToolkits" 2.0.7 "C(=O)O[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)OC=O" # _pdbx_chem_comp_identifier.comp_id RU3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RU3 "Create component" 2019-11-26 RCSB RU3 "Initial release" 2020-02-26 RCSB ##