data_RTC
# 
_chem_comp.id                                    RTC 
_chem_comp.name                                  "RHENIUM (I) TRICARBONYL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 O3 Re" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-03-06 
_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                        270.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RTC 
_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        1I53 
_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 
RTC RE RE RE 1 0 N N N 39.199 36.612 61.900 0.014  0.292  0.000 RE RTC 1 
RTC O1 O1 O  0 1 N N N 41.664 36.504 60.063 3.165  0.180  0.000 O1 RTC 2 
RTC O2 O2 O  0 1 N N N 40.911 37.753 64.220 -3.138 0.405  0.000 O2 RTC 3 
RTC O3 O3 O  0 1 N N N 39.925 33.794 62.879 -0.099 -2.859 0.000 O3 RTC 4 
RTC C1 C1 C  0 1 N N N 40.757 36.541 60.750 2.162  0.216  0.000 C1 RTC 5 
RTC C2 C2 C  0 1 N N N 40.269 37.327 63.349 -2.135 0.369  0.000 C2 RTC 6 
RTC C3 C3 C  0 1 N N N 39.667 34.827 62.518 -0.063 -1.856 0.000 C3 RTC 7 
# 
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 
RTC RE C1 SING N N 1 
RTC RE C2 SING N N 2 
RTC RE C3 SING N N 3 
RTC O1 C1 TRIP N N 4 
RTC O2 C2 TRIP N N 5 
RTC O3 C3 TRIP N N 6 
# 
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 
RTC InChI            InChI                1.06  InChI=1S/3CO.Re/c3*1-2;/q;;;+1        
RTC InChIKey         InChI                1.06  AWQNMLNCEVKFRF-UHFFFAOYSA-N           
RTC SMILES_CANONICAL CACTVS               3.385 "[Re+].[C-]#[O+].[C-]#[O+].[C-]#[O+]" 
RTC SMILES           CACTVS               3.385 "[Re+].[C-]#[O+].[C-]#[O+].[C-]#[O+]" 
RTC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(#O)[Re+](C#O)C#O"                  
RTC SMILES           "OpenEye OEToolkits" 2.0.7 "C(#O)[Re+](C#O)C#O"                  
# 
_pdbx_chem_comp_identifier.comp_id           RTC 
_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^{3}-oxidanylidynemethyl)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 
RTC "Modify formal charge" 2020-01-09 RCSB 
RTC "Modify descriptor"    2023-09-23 RCSB 
#