data_REO
# 
_chem_comp.id                                    REO 
_chem_comp.name                                  PERRHENATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "O4 Re" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2000-12-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        250.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     REO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HNU 
_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 
REO RE  RE  RE 0  0 N N N 57.949 59.132 12.951 -0.026 -0.001 0.000  RE  REO 1 
REO O12 O12 O  0  1 N N N 56.907 58.509 11.848 1.963  -0.212 0.000  O12 REO 2 
REO O13 O13 O  0  1 N N N 57.322 59.150 14.524 -0.517 0.878  -1.424 O13 REO 3 
REO O14 O14 O  0  1 N N N 58.171 60.782 12.573 -0.777 -1.574 0.000  O14 REO 4 
REO O15 O15 O  -1 1 N N N 59.363 58.165 12.985 -0.517 0.878  1.424  O15 REO 5 
# 
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 
REO RE O12 DOUB N N 1 
REO RE O13 DOUB N N 2 
REO RE O14 DOUB N N 3 
REO RE O15 SING N N 4 
# 
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 
REO SMILES           ACDLabs              10.04 [O-][Re](=O)(=O)=O                         
REO InChI            InChI                1.02b InChI=1/4O.Re/q;;;-1;/rO4Re/c1-5(2,3)4/q-1 
REO InChIKey         InChI                1.02b WPWXHJFQOFOBAC-VSLWCEODAJ                  
REO SMILES_CANONICAL CACTVS               3.341 [O-][Re](=O)(=O)=O                         
REO SMILES           CACTVS               3.341 [O-][Re](=O)(=O)=O                         
REO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [O-][Re](=O)(=O)=O                         
REO SMILES           "OpenEye OEToolkits" 1.5.0 [O-][Re](=O)(=O)=O                         
# 
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 
REO "SYSTEMATIC NAME" ACDLabs              10.04 oxido(trioxo)rhenium 
REO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxido-trioxo-rhenium 
# 
