data_QEB
#

_chem_comp.id                                   QEB
_chem_comp.name                                 "[Re4(mu3-OH)4(CO)12]"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "O4 Re4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-10
_chem_comp.pdbx_modified_date                   2019-06-14
_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                       808.826
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QEB
_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       6RO5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
QEB  O1   O1   O   0  1  N  N  N  -10.286  82.176   99.563  ?  ?  ?  O1   QEB  1  
QEB  O16  O2   O   0  1  N  N  N   -8.517  82.841  101.291  ?  ?  ?  O16  QEB  2  
QEB  O3   O3   O   0  1  N  N  N   -7.868  82.725   98.750  ?  ?  ?  O3   QEB  3  
QEB  O5   O4   O   0  1  N  N  N   -8.350  80.535  100.106  ?  ?  ?  O5   QEB  4  
QEB  RE1  RE1  RE  0  0  N  N  N   -9.121  81.047   98.148  ?  ?  ?  RE1  QEB  5  
QEB  RE2  RE2  RE  0  0  N  N  N   -6.743  81.960  100.436  ?  ?  ?  RE2  QEB  6  
QEB  RE3  RE3  RE  0  0  N  N  N   -9.907  81.180  101.451  ?  ?  ?  RE3  QEB  7  
QEB  RE4  RE4  RE  0  0  N  N  N   -9.259  84.091   99.679  ?  ?  ?  RE4  QEB  8  
#   #
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
QEB  O1   RE1  SING  N  N   1  
QEB  O1   RE3  SING  N  N   2  
QEB  O1   RE4  SING  N  N   3  
QEB  O16  RE2  SING  N  N   4  
QEB  O16  RE3  SING  N  N   5  
QEB  O16  RE4  SING  N  N   6  
QEB  O3   RE1  SING  N  N   7  
QEB  O3   RE2  SING  N  N   8  
QEB  O3   RE4  SING  N  N   9  
QEB  O5   RE1  SING  N  N  10  
QEB  O5   RE2  SING  N  N  11  
QEB  O5   RE3  SING  N  N  12  
#   #
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
QEB  InChI             InChI                 1.03   InChI=1S/4O.4Re                 
QEB  InChIKey          InChI                 1.03   NXFRRTQSEIQUNR-UHFFFAOYSA-N     
QEB  SMILES_CANONICAL  CACTVS                3.385  O1[Re]O[Re]1.O2[Re]O[Re]2       
QEB  SMILES            CACTVS                3.385  O1[Re]O[Re]1.O2[Re]O[Re]2       
QEB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  O12[Re]3O4[Re]1O5[Re]2O3[Re]45  
QEB  SMILES            "OpenEye OEToolkits"  2.0.7  O12[Re]3O4[Re]1O5[Re]2O3[Re]45  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QEB  "Create component"  2019-05-10  EBI   
QEB  "Initial release"   2019-06-19  RCSB  
##