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                    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                        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              10.04 [Cu+]S[Mo](=O)O                                                                                         
CUN InChI            InChI                1.02b InChI=1/Cu.Mo.H2O.O.S/h;;1H2;;/q2*+1;;;/p-1/fCu.Mo.HO.O.S/h;;1h;;/q2m;-1;;/rCuHMoO2S/c1-5-2(3)4/h3H/q+1 
CUN InChIKey         InChI                1.02b HPYAKAPTJBTASQ-UEWCAWSHCT                                                                               
CUN SMILES_CANONICAL CACTVS               3.341 O[Mo](=O)S[Cu+]                                                                                         
CUN SMILES           CACTVS               3.341 O[Mo](=O)S[Cu+]                                                                                         
CUN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[Mo+4](=O)S[Cu+]                                                                                       
CUN SMILES           "OpenEye OEToolkits" 1.5.0 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   10.04 
_pdbx_chem_comp_identifier.identifier        hydroxy(oxo)mu-sulfidemolybdenumcopper(1+) 
# 
