data_REI # _chem_comp.id REI _chem_comp.name "Tricarbonyl (aqua) (imidazole) rhenium(I)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N2 O4 Re" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-02-03 _chem_comp.pdbx_modified_date 2012-01-13 _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 356.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code REI _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 3QE8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 REI RE RE RE 1 0 N N N -8.438 9.810 -29.425 ? ? ? RE REI 1 REI C1 C1 C 0 1 N N N -6.985 10.093 -30.683 ? ? ? C1 REI 2 REI N1 N1 N 0 1 Y N N -10.177 9.641 -28.059 ? ? ? N1 REI 3 REI O1 O1 O 0 1 N N N -6.495 10.588 -31.601 ? ? ? O1 REI 4 REI C2 C2 C 0 1 N N N -9.619 9.585 -30.929 ? ? ? C2 REI 5 REI N2 N2 N 0 1 Y N N -11.761 8.368 -27.237 ? ? ? N2 REI 6 REI O2 O2 O 0 1 N N N -10.581 9.600 -31.571 ? ? ? O2 REI 7 REI C3 C3 C 0 1 N N N -8.753 11.732 -29.505 ? ? ? C3 REI 8 REI O3 O3 O 0 1 N N N -9.184 12.776 -29.208 ? ? ? O3 REI 9 REI C5 C5 C 0 1 Y N N -10.457 8.522 -27.453 ? ? ? C5 REI 10 REI C6 C6 C 0 1 Y N N -11.393 10.272 -28.239 ? ? ? C6 REI 11 REI C7 C7 C 0 1 Y N N -12.374 9.479 -27.760 ? ? ? C7 REI 12 REI OW OW O 0 1 N N N -7.942 7.736 -29.064 ? ? ? OW REI 13 REI HN2 HN2 H 0 1 N N N -12.206 7.596 -26.783 ? ? ? HN2 REI 14 REI H5 H5 H 0 1 N N N -9.712 7.798 -27.158 ? ? ? H5 REI 15 REI H6 H6 H 0 1 N N N -11.535 11.243 -28.690 ? ? ? H6 REI 16 REI H7 H7 H 0 1 N N N -13.435 9.679 -27.784 ? ? ? H7 REI 17 REI HOW HOW H 0 1 N N N -8.557 7.367 -28.441 ? ? ? HOW REI 18 REI HOWA HOWA H 0 0 N N N -7.990 7.252 -29.880 ? ? ? HOWA REI 19 # # 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 REI C1 O1 TRIP N N 1 REI N1 C5 DOUB N N 2 REI N1 C6 SING N N 3 REI C2 O2 TRIP N N 4 REI N2 C5 SING N N 5 REI N2 C7 SING N N 6 REI C3 O3 TRIP Y N 7 REI C6 C7 DOUB Y N 8 REI N2 HN2 SING N N 9 REI C5 H5 SING Y N 10 REI C6 H6 SING Y N 11 REI C7 H7 SING N N 12 REI OW HOW SING N N 13 REI OW HOWA SING N N 14 REI RE C1 SING Y N 15 REI RE C2 SING N N 16 REI RE C3 SING N N 17 REI RE N1 SING N N 18 REI RE OW SING N N 19 # # 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 REI InChI InChI 1.02 "InChI=1S/C3H4N2.3CO.H2O.Re/c1-2-5-3-4-1;3*1-2;;/h1-3H,(H,4,5);;;;1H2;/q;;;;;+1" REI InChIKey InChI 1.02 KPOHHEXTCRHHSE-UHFFFAOYSA-N REI SMILES_CANONICAL CACTVS 3.370 "O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1" REI SMILES CACTVS 3.370 "O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1" REI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1=C[N](=CN1)[Re+](C#O)(C#O)(C#O)[OH2]" REI SMILES "OpenEye OEToolkits" 1.7.0 "C1=C[N](=CN1)[Re+](C#O)(C#O)(C#O)[OH2]" # _pdbx_chem_comp_identifier.comp_id REI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.0 _pdbx_chem_comp_identifier.identifier "1H-imidazol-3-yl-$l^{3}-oxidanyl-tris($l^{3}-oxidanylidynemethyl)rhenium(1+)" # _pdbx_chem_comp_audit.comp_id REI _pdbx_chem_comp_audit.action_type "Create component" _pdbx_chem_comp_audit.date 2011-02-03 _pdbx_chem_comp_audit.processing_site PDBJ ##