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 H6 O6 Re" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2026-07-31 _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 324.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6RO3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 -1 1 N N N N N N 109.823 74.354 28.700 0.913 -1.753 0.828 C4 RRE 1 RRE C5 C2 C -1 1 N N N N N N 110.059 73.288 31.050 1.942 0.358 -0.375 C5 RRE 2 RRE C6 C3 C -1 1 N N N N N N 108.589 72.119 29.203 -1.538 -0.988 0.280 C6 RRE 3 RRE O10 O1 O 0 1 N N N N N N 108.339 75.766 30.980 0.020 0.553 1.494 O10 RRE 4 RRE O11 O2 O 0 1 N N N N N N 106.809 74.612 28.988 -0.539 1.136 -0.951 O11 RRE 5 RRE O12 O3 O 0 1 N N N N N N 107.042 73.404 31.481 0.305 -1.091 -1.690 O12 RRE 6 RRE O4 O4 O 1 1 N N N N N N 110.599 74.643 27.875 1.387 -2.708 1.421 O4 RRE 7 RRE O5 O5 O 1 1 N N N N N N 110.968 72.948 31.694 3.078 0.765 -0.557 O5 RRE 8 RRE O6 O6 O 1 1 N N N N N N 108.592 71.068 28.712 -2.642 -1.448 0.520 O6 RRE 9 RRE RE1 RE1 RE ? 0 N N N N N N 108.585 73.839 30.007 0.177 -0.274 -0.093 RE1 RRE 10 RRE H1 H1 H 0 1 N N N N N N 106.039 74.440 29.518 -1.258 0.923 -1.378 H1 RRE 11 RRE H2 H2 H 0 1 N N N N N N 106.901 75.549 28.858 -0.001 1.484 -1.530 H2 RRE 12 RRE H4 H4 H 0 1 N N N N N N 107.253 72.594 31.931 -0.409 -1.513 -1.927 H4 RRE 13 RRE H3 H3 H 0 1 N N N N N N 106.997 74.114 32.111 0.964 -1.646 -1.740 H3 RRE 14 RRE H6 H6 H 0 1 N N N N N N 107.720 75.683 31.695 -0.581 1.172 1.471 H6 RRE 15 RRE H5 H5 H 0 1 N N N N N N 109.177 76.059 31.319 0.751 0.910 1.784 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag RRE O4 C4 TRIP N N 1 N N RRE C4 RE1 SING N N 2 Y N RRE O6 C6 TRIP N N 3 N N RRE O11 RE1 SING N N 4 Y N RRE C6 RE1 SING N N 5 Y N RRE RE1 O10 SING N N 6 Y N RRE RE1 C5 SING N N 7 Y N RRE RE1 O12 SING N N 8 Y N RRE C5 O5 TRIP N N 9 N N RRE O11 H1 SING N N 10 N N RRE O11 H2 SING N N 11 N N RRE O12 H4 SING N N 12 N N RRE O12 H3 SING N N 13 N N RRE O10 H6 SING N N 14 N N RRE O10 H5 SING N N 15 N N # 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 SMILES ACDLabs 14.52 "[O+]#C[Re+]([OH2])([OH2])([OH2])(C#[O+])C#[O+]" RRE InChI InChI 1.06 InChI=1S/3CO.3H2O.Re/c3*1-2;;;;/h;;;3*1H2;/q3*+1;;;;+1 RRE InChIKey InChI 1.06 ACLRBVSPDNXGBV-UHFFFAOYSA-N RRE SMILES_CANONICAL CACTVS 3.385 "O.O.O.[O+]#C[Re+](C#[O+])C#[O+]" RRE SMILES CACTVS 3.385 "O.O.O.[O+]#C[Re+](C#[O+])C#[O+]" RRE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(#[O+])[Re+](C#[O+])(C#[O+])([OH2])([OH2])[OH2]" RRE SMILES "OpenEye OEToolkits" 3.1.0.0 "C(#[O+])[Re+](C#[O+])(C#[O+])([OH2])([OH2])[OH2]" # 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 RRE "SYSTEMATIC NAME" ACDLabs 14.52 "(OC-6-22)-triaquatris(carbonyl-kappaC)rhenium(4+)" RRE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "tris($l^{3}-oxidanyl)-tris(oxidaniumylidynemethyl)rhenium(1+)" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 RRE RE1 6 octahedron octahedral OCT FindGeo 6RO3 1 RRE RE1 6 octahedral octahedral OCT MetalCoord 6RO3 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 RRE RE1 "@OCT{Re,C,C,O,O,C,O}" MetalCoord 6RO3 2 1 RRE RE1 "@OCT{Re,Br,C,C,N,C,O}" MetalCoord 6RO3 3 1 RRE RE1 "@OCT{Re,C,C,N,O,C,O}" MetalCoord 6RO5 # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id RRE _pdbx_chem_comp_pcm.modified_residue_id HIS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom RE1 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom NE2 _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # 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 RRE "Other modification" 2026-07-08 RCSB RRE "Other modification" 2026-07-17 RCSB RRE "Other modification" 2026-07-31 RCSB #