data_RHE
#

_chem_comp.id                                   RHE
_chem_comp.name                                 "rhenium (IV) hexachloride"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Cl6 Re"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "hexachlororhenate ion"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-03-22
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       398.925
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RHE
_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       3LYA
_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
RHE  RE   RE   RE  0  0  N  N  N  -28.016  38.720  12.508   0.000   0.000   0.000  RE   RHE  1  
RHE  CL1  CL1  CL  0  0  N  N  N  -26.162  38.924  11.061  -1.362  -1.573   1.113  CL1  RHE  2  
RHE  CL2  CL2  CL  0  0  N  N  N  -29.870  38.516  13.955   1.362   1.573  -1.113  CL2  RHE  3  
RHE  CL3  CL3  CL  0  0  N  N  N  -29.358  39.877  10.950  -1.362  -0.178  -1.919  CL3  RHE  4  
RHE  CL4  CL4  CL  0  0  N  N  N  -26.674  37.563  14.066   1.362   0.178   1.919  CL4  RHE  5  
RHE  CL5  CL5  CL  0  0  N  N  N  -27.441  40.767  13.533   1.362  -1.751  -0.805  CL5  RHE  6  
RHE  CL6  CL6  CL  0  0  N  N  N  -28.591  36.673  11.483  -1.362   1.751   0.805  CL6  RHE  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
RHE  CL3  RE   SING  N  N  1  
RHE  CL1  RE   SING  N  N  2  
RHE  CL6  RE   SING  N  N  3  
RHE  RE   CL5  SING  N  N  4  
RHE  RE   CL2  SING  N  N  5  
RHE  RE   CL4  SING  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
RHE  SMILES            ACDLabs               12.01  "Cl[Re](Cl)(Cl)(Cl)(Cl)Cl"  
RHE  SMILES_CANONICAL  CACTVS                3.370  "Cl[Re](Cl)(Cl)(Cl)(Cl)Cl"  
RHE  SMILES            CACTVS                3.370  "Cl[Re](Cl)(Cl)(Cl)(Cl)Cl"  
RHE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "Cl[Re](Cl)(Cl)(Cl)(Cl)Cl"  
RHE  SMILES            "OpenEye OEToolkits"  1.7.0  "Cl[Re](Cl)(Cl)(Cl)(Cl)Cl"  
RHE  InChI             InChI                 1.03   "InChI=1S/6ClH.Re/h6*1H;/q;;;;;;+6/p-6"  
RHE  InChIKey          InChI                 1.03   GSGIQJBJGSKCDZ-UHFFFAOYSA-H  
#   #
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
RHE  "SYSTEMATIC NAME"  ACDLabs               12.01  "rhenium(6+) hexachloride"  
RHE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  hexachlororhenium  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RHE  "Create component"   2010-03-22  RCSB  
RHE  "Modify descriptor"  2011-06-04  RCSB  
RHE  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RHE
_pdbx_chem_comp_synonyms.name        "hexachlororhenate ion"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##