data_CUA
# 
_chem_comp.id                                    CUA 
_chem_comp.name                                  "DINUCLEAR COPPER ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               Cu2 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        127.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CUA 
_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        2CUA 
_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 
CUA CU1 CU1 CU 0 0 N N N 3.251 14.825 31.624 0.000 0.000 -0.870 CU1 CUA 1 
CUA CU2 CU2 CU 0 0 N N N 1.399 16.426 32.144 0.000 0.000 0.870  CU2 CUA 2 
# 
_chem_comp_bond.comp_id              CUA 
_chem_comp_bond.atom_id_1            CU1 
_chem_comp_bond.atom_id_2            CU2 
_chem_comp_bond.value_order          SING 
_chem_comp_bond.pdbx_aromatic_flag   N 
_chem_comp_bond.pdbx_stereo_config   N 
_chem_comp_bond.pdbx_ordinal         1 
# 
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 
CUA SMILES           ACDLabs              10.04 "[Cu][Cu]"                  
CUA SMILES_CANONICAL CACTVS               3.341 "[Cu][Cu]"                  
CUA SMILES           CACTVS               3.341 "[Cu][Cu]"                  
CUA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cu][Cu]"                  
CUA SMILES           "OpenEye OEToolkits" 1.5.0 "[Cu][Cu]"                  
CUA InChI            InChI                1.03  InChI=1S/2Cu                
CUA InChIKey         InChI                1.03  ALKZAGKDWUSJED-UHFFFAOYSA-N 
# 
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 
CUA "SYSTEMATIC NAME" ACDLabs              10.04 "dicopper(Cu-Cu)" 
CUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cupriocopper      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CUA "Create component"  1999-07-08 EBI  
CUA "Modify descriptor" 2011-06-04 RCSB 
# 
