data_RRE # _chem_comp.id RRE _chem_comp.name "fac-tricarbonyl-triaqua rhenium(I)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 O6 Re" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2019-06-14 _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 318.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RRE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 6RO3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 RRE C4 C1 C 0 1 N N N 109.823 74.354 28.700 ? ? ? C4 RRE 1 RRE C5 C2 C 0 1 N N N 110.059 73.288 31.050 ? ? ? C5 RRE 2 RRE C6 C3 C 0 1 N N N 108.589 72.119 29.203 ? ? ? C6 RRE 3 RRE O10 O1 O 0 1 N N N 108.339 75.766 30.980 ? ? ? O10 RRE 4 RRE O11 O2 O 0 1 N N N 106.809 74.612 28.988 ? ? ? O11 RRE 5 RRE O12 O3 O 0 1 N N N 107.042 73.404 31.481 ? ? ? O12 RRE 6 RRE O4 O4 O 0 1 N N N 110.599 74.643 27.875 ? ? ? O4 RRE 7 RRE O5 O5 O 0 1 N N N 110.968 72.948 31.694 ? ? ? O5 RRE 8 RRE O6 O6 O 0 1 N N N 108.592 71.068 28.712 ? ? ? O6 RRE 9 RRE RE1 RE1 RE 1 0 N N N 108.585 73.839 30.007 ? ? ? RE1 RRE 10 RRE H1 H1 H 0 1 N Y N ? ? ? ? ? ? H1 RRE 11 RRE H2 H2 H 0 1 N Y N ? ? ? ? ? ? H2 RRE 12 RRE H4 H4 H 0 1 N Y N ? ? ? ? ? ? H4 RRE 13 RRE H3 H3 H 0 1 N Y N ? ? ? ? ? ? H3 RRE 14 RRE H6 H6 H 0 1 N Y N ? ? ? ? ? ? H6 RRE 15 RRE H5 H5 H 0 1 N Y N ? ? ? ? ? ? H5 RRE 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 RRE O4 C4 DOUB N N 1 RRE C4 RE1 SING N N 2 RRE O6 C6 DOUB N N 3 RRE O11 RE1 SING N N 4 RRE C6 RE1 SING N N 5 RRE RE1 O10 SING N N 6 RRE RE1 C5 SING N N 7 RRE RE1 O12 SING N N 8 RRE C5 O5 DOUB N N 9 RRE O11 H1 SING N N 10 RRE O11 H2 SING N N 11 RRE O12 H4 SING N N 12 RRE O12 H3 SING N N 13 RRE O10 H6 SING N N 14 RRE O10 H5 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 RRE InChI InChI 1.03 "InChI=1S/3CHO.3H2O.Re/c3*1-2;;;;/h3*1H;3*1H2;/q;;;;;;+4/p-3" RRE InChIKey InChI 1.03 LTJPXUNQIJYHLE-UHFFFAOYSA-K RRE SMILES_CANONICAL CACTVS 3.385 O.O.O.[Re+].C=O.C=O.C=O RRE SMILES CACTVS 3.385 O.O.O.[Re+].C=O.C=O.C=O RRE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C](=O)[Re+]([C]=O)([C]=O)([O])([O])[O]" RRE SMILES "OpenEye OEToolkits" 2.0.7 "[C](=O)[Re+]([C]=O)([C]=O)([O])([O])[O]" # _pdbx_chem_comp_identifier.comp_id RRE _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 "tris($l^{1}-oxidanyl)-tris(oxidanylidenemethyl)rhenium(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 RRE "Create component" 2019-05-10 EBI RRE "Other modification" 2019-05-10 EBI RRE "Other modification" 2019-05-17 EBI RRE "Initial release" 2019-06-19 RCSB ##