data_NRU # _chem_comp.id NRU _chem_comp.name "RUTHENIUM (III) HEXAAMINE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H18 N6 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HEXAAMINORUTHENIUM _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2006-07-28 _chem_comp.pdbx_modified_date 2023-09-23 _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 203.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRU _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 Y _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 NRU N1 N1 N 0 1 N N N -1.597 6.601 -3.532 -1.474 -0.565 -1.441 N1 NRU 1 NRU RU RU RU 3 0 N N N 0.287 7.355 -3.922 -0.016 -0.002 -0.008 RU NRU 2 NRU N4 N4 N 0 1 N N N 1.085 6.101 -2.436 1.442 0.562 1.424 N4 NRU 3 NRU N5 N5 N 0 1 N N N 0.021 8.970 -2.610 1.480 -0.984 -1.144 N5 NRU 4 NRU N2 N2 N 0 1 N N N 2.202 8.088 -4.380 -1.512 0.981 1.128 N2 NRU 5 NRU N3 N3 N 0 1 N N N -0.632 8.541 -5.412 0.346 1.791 -1.081 N3 NRU 6 NRU N6 N6 N 0 1 N N N 0.516 5.844 -5.340 -0.378 -1.794 1.065 N6 NRU 7 NRU HN11 HN11 H 0 0 N N N -2.264 7.040 -4.135 ? ? ? HN11 NRU 8 NRU HN1 HN1 H 0 1 N N N -1.601 5.614 -3.693 -2.272 -0.903 -0.924 HN1 NRU 9 NRU HN12 HN12 H 0 0 N N N -1.838 6.784 -2.579 -1.097 -1.355 -1.942 HN12 NRU 10 NRU HN4 HN4 H 0 1 N N N 2.073 6.243 -2.375 2.042 1.238 0.977 HN4 NRU 11 NRU HN41 HN41 H 0 0 N N N 0.662 6.316 -1.556 ? ? ? HN41 NRU 12 NRU HN42 HN42 H 0 0 N N N 0.899 5.147 -2.670 2.007 -0.256 1.600 HN42 NRU 13 NRU HN5 HN5 H 0 1 N N N 0.845 9.537 -2.607 1.771 -1.787 -0.607 HN5 NRU 14 NRU HN51 HN51 H 0 0 N N N -0.760 9.518 -2.910 ? ? ? HN51 NRU 15 NRU HN52 HN52 H 0 0 N N N -0.149 8.625 -1.687 2.271 -0.359 -1.184 HN52 NRU 16 NRU HN2 HN2 H 0 1 N N N 2.528 8.662 -3.629 -2.070 1.511 0.476 HN2 NRU 17 NRU HN21 HN21 H 0 0 N N N 2.830 7.321 -4.510 ? ? ? HN21 NRU 18 NRU HN22 HN22 H 0 0 N N N 2.159 8.630 -5.220 -1.038 1.650 1.715 HN22 NRU 19 NRU HN3 HN3 H 0 1 N N N 0.060 9.104 -5.864 1.271 1.711 -1.474 HN3 NRU 20 NRU HN31 HN31 H 0 0 N N N -1.072 7.947 -6.086 ? ? ? HN31 NRU 21 NRU HN32 HN32 H 0 0 N N N -1.319 9.133 -4.990 0.383 2.534 -0.400 HN32 NRU 22 NRU HN6 HN6 H 0 1 N N N 1.416 5.922 -5.768 -0.823 -1.528 1.931 HN6 NRU 23 NRU HN61 HN61 H 0 0 N N N 0.435 4.953 -4.893 ? ? ? HN61 NRU 24 NRU HN62 HN62 H 0 0 N N N -0.194 5.932 -6.039 0.525 -2.174 1.307 HN62 NRU 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 NRU N1 RU SING N N 1 NRU N1 HN11 SING N N 2 NRU N1 HN1 SING N N 3 NRU N1 HN12 SING N N 4 NRU RU N4 SING N N 5 NRU RU N5 SING N N 6 NRU RU N2 SING N N 7 NRU RU N3 SING N N 8 NRU RU N6 SING N N 9 NRU N4 HN4 SING N N 10 NRU N4 HN41 SING N N 11 NRU N4 HN42 SING N N 12 NRU N5 HN5 SING N N 13 NRU N5 HN51 SING N N 14 NRU N5 HN52 SING N N 15 NRU N2 HN2 SING N N 16 NRU N2 HN21 SING N N 17 NRU N2 HN22 SING N N 18 NRU N3 HN3 SING N N 19 NRU N3 HN31 SING N N 20 NRU N3 HN32 SING N N 21 NRU N6 HN6 SING N N 22 NRU N6 HN61 SING N N 23 NRU N6 HN62 SING N N 24 # 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 NRU InChI InChI 1.06 InChI=1S/6H3N.Ru/h6*1H3;/q;;;;;;+3 NRU InChIKey InChI 1.06 HOOVQFBYNWLMGV-UHFFFAOYSA-N NRU SMILES_CANONICAL CACTVS 3.385 "N.N.N.N.N.N.[Ru+3]" NRU SMILES CACTVS 3.385 "N.N.N.N.N.N.[Ru+3]" NRU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[NH3][Ru+3]([NH3])([NH3])([NH3])([NH3])[NH3]" NRU SMILES "OpenEye OEToolkits" 2.0.7 "[NH3][Ru+3]([NH3])([NH3])([NH3])([NH3])[NH3]" # _pdbx_chem_comp_identifier.comp_id NRU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "hexakis($l^{4}-azanyl)ruthenium(3+)" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NRU _pdbx_chem_comp_synonyms.name HEXAAMINORUTHENIUM _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NRU "Modify synonyms" 2020-06-11 PDBE NRU "Modify descriptor" 2023-09-23 RCSB #