data_C2O
# 
_chem_comp.id                                    C2O 
_chem_comp.name                                  "CU-O-CU LINKAGE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Cu2 O" 
_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                    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                        143.091 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C2O 
_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        1AOZ 
_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 
C2O CU2 CU2 CU 0 0 N N N 38.272 12.716 55.936 0.100  0.000 -1.204 CU2 C2O 1 
C2O CU3 CU3 CU 0 0 N N N 35.732 11.412 53.525 0.100  0.000 1.204  CU3 C2O 2 
C2O O1  O1  O  0 1 N N N 37.497 12.002 54.240 -0.794 0.000 0.000  O1  C2O 3 
# 
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 
C2O CU2 O1 SING N N 1 
C2O CU3 O1 SING N N 2 
# 
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 
C2O InChI            InChI                1.02b InChI=1/2Cu.O/rCu2O/c1-3-2 
C2O InChIKey         InChI                1.02b BERDEBHAJNAUOM-YQWGQOGZAF  
C2O SMILES_CANONICAL CACTVS               3.341 [Cu]O[Cu]                  
C2O SMILES           CACTVS               3.341 [Cu]O[Cu]                  
C2O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O([Cu])[Cu]                
C2O SMILES           "OpenEye OEToolkits" 1.5.0 O([Cu])[Cu]                
# 
_pdbx_chem_comp_identifier.comp_id           C2O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        cupriooxycopper 
# 
