data_5LN # _chem_comp.id 5LN _chem_comp.name "chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H8 Cl O4 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Ru(CO)2Cl(OH2)2" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 232.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LN _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 5E9R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 5LN C2 C1 C 0 1 N N N 7.461 -10.290 -4.954 1.733 -1.186 -0.000 C2 5LN 1 5LN C1 C2 C 0 1 N N N 8.930 -8.469 -5.964 -1.714 -1.194 0.000 C1 5LN 2 5LN O1 O1 O 0 1 N N N 9.862 -11.272 -6.154 0.007 -0.195 1.840 O1 5LN 3 5LN O2 O2 O 0 1 N N N 8.713 -8.159 -3.058 0.007 -0.195 -1.840 O2 5LN 4 5LN RU1 RU1 RU 0 0 N N N 9.252 -9.704 -4.598 0.007 -0.195 0.000 RU1 5LN 5 5LN OC1 O3 O 0 1 N N N 8.762 -7.771 -6.756 -2.802 -0.268 0.000 OC1 5LN 6 5LN OC2 O4 O 0 1 N N N 6.508 -10.624 -5.242 2.817 -0.255 -0.000 OC2 5LN 7 5LN CL1 CL1 CL 0 0 N N N 11.541 -8.941 -4.237 0.002 2.005 -0.000 CL1 5LN 8 5LN H1 H1 H 0 1 N N N 7.520 -11.050 -4.161 1.792 -1.812 0.890 H1 5LN 9 5LN H2 H2 H 0 1 N N N 7.043 -9.360 -4.541 1.792 -1.812 -0.890 H2 5LN 10 5LN H3 H3 H 0 1 N N N 7.884 -8.804 -6.029 -1.770 -1.821 -0.890 H3 5LN 11 5LN H4 H4 H 0 1 N N N 9.006 -7.642 -5.243 -1.770 -1.821 0.890 H4 5LN 12 5LN H5 H5 H 0 1 N N N 10.807 -11.268 -6.255 -0.759 0.245 2.233 H5 5LN 13 5LN H6 H6 H 0 1 N N N 9.503 -7.736 -2.743 -0.759 0.245 -2.233 H6 5LN 14 5LN H7 H7 H 0 1 N N N 8.027 -7.211 -6.535 -3.674 -0.686 0.000 H7 5LN 15 5LN H8 H8 H 0 1 N N N 5.929 -10.618 -4.489 3.691 -0.669 -0.000 H8 5LN 16 # # 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 5LN C2 RU1 SING N N 1 5LN C2 OC2 SING N N 2 5LN C1 RU1 SING N N 3 5LN C1 OC1 SING N N 4 5LN O1 RU1 SING N N 5 5LN O2 RU1 SING N N 6 5LN RU1 CL1 SING N N 7 5LN C2 H1 SING N N 8 5LN C2 H2 SING N N 9 5LN C1 H3 SING N N 10 5LN C1 H4 SING N N 11 5LN O1 H5 SING N N 12 5LN O2 H6 SING N N 13 5LN OC1 H7 SING N N 14 5LN OC2 H8 SING N N 15 # # 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 5LN InChI InChI 1.03 "InChI=1S/2CH3O.ClH.2H2O.Ru/c2*1-2;;;;/h2*2H,1H2;1H;2*1H2;/q;;;;;+3/p-3" 5LN InChIKey InChI 1.03 KMSYBSCWEKUGEO-UHFFFAOYSA-K 5LN SMILES_CANONICAL CACTVS 3.385 "OC[Ru](O)(O)(Cl)CO" 5LN SMILES CACTVS 3.385 "OC[Ru](O)(O)(Cl)CO" 5LN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(O)[Ru](CO)(O)(O)Cl" 5LN SMILES "OpenEye OEToolkits" 2.0.4 "C(O)[Ru](CO)(O)(O)Cl" # _pdbx_chem_comp_identifier.comp_id 5LN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "chloranyl-bis(hydroxymethyl)-bis(oxidanyl)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 5LN "Create component" 2015-10-20 EBI 5LN "Initial release" 2016-10-26 RCSB 5LN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5LN _pdbx_chem_comp_synonyms.name "Ru(CO)2Cl(OH2)2" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##