data_CUN
#

_chem_comp.id                                   CUN
_chem_comp.name                                 "CU(I)-S-MO(IV)(=O)OH CLUSTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Cu H Mo O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   5
_chem_comp.pdbx_initial_date                    2002-11-14
_chem_comp.pdbx_modified_date                   2011-06-07
_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                       224.558
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CUN
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       1N61
_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
CUN  CU   CU   CU  1  0  N  N  N  99.063  141.091  146.805  ?  ?  ?  CU   CUN  1  
CUN  S    S    S   0  1  N  N  N  98.059  142.928  146.324  ?  ?  ?  S    CUN  2  
CUN  MO   MO   MO  4  0  N  N  N  96.950  144.193  147.956  ?  ?  ?  MO   CUN  3  
CUN  OM2  OM2  O   0  1  N  N  N  97.817  142.918  149.243  ?  ?  ?  OM2  CUN  4  
CUN  OM1  OM1  O   0  1  N  N  N  97.752  145.719  148.006  ?  ?  ?  OM1  CUN  5  
CUN  HO2  HO2  H   0  1  N  N  N  97.367  143.430  149.904  ?  ?  ?  HO2  CUN  6  
#   #
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
CUN  CU   S    SING  N  N  1  
CUN  S    MO   SING  N  N  2  
CUN  MO   OM2  SING  N  N  3  
CUN  MO   OM1  DOUB  N  N  4  
CUN  OM2  HO2  SING  N  N  5  
#   #
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
CUN  SMILES            ACDLabs               12.01  "[Cu+]S[Mo+4](=O)O"  
CUN  InChI             InChI                 1.03   "InChI=1S/Cu.Mo.H2O.O.S/h;;1H2;;/q+1;+5;;;/p-1"  
CUN  InChIKey          InChI                 1.03   GIYZUGIRDQLYSY-UHFFFAOYSA-M  
CUN  SMILES_CANONICAL  CACTVS                3.370  "O[Mo+4](=O)S[Cu+]"  
CUN  SMILES            CACTVS                3.370  "O[Mo+4](=O)S[Cu+]"  
CUN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "O[Mo+4](=O)S[Cu+]"  
CUN  SMILES            "OpenEye OEToolkits"  1.7.2  "O[Mo+4](=O)S[Cu+]"  
#
_pdbx_chem_comp_identifier.comp_id          CUN
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "hydroxy(oxo)mu-sulfidemolybdenumcopper(5+)"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CUN  "Create component"   2002-11-14  RCSB  
CUN  "Modify descriptor"  2011-06-04  RCSB  
CUN  "Modify name"        2011-06-07  RCSB  
CUN  "Modify descriptor"  2011-06-07  RCSB  
CUN  "Modify identifier"  2011-06-07  RCSB  
##