data_1CU
# 
_chem_comp.id                                    1CU 
_chem_comp.name                                  "COPPER ION, 1 WATER COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Cu H2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        81.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1CU 
_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        ? 
_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 
1CU CU   CU   CU 2 0 N N N 44.986 27.877 38.633 -0.320 0.003  0.000 CU   1CU 1 
1CU O1   O1   O  0 1 N N N 45.136 29.542 39.486 1.178  -0.065 0.000 O1   1CU 2 
1CU HO11 1HO1 H  0 0 N N N 45.956 29.752 39.054 ?      ?      ?     HO11 1CU 3 
1CU HO12 2HO1 H  0 0 N N N 44.424 30.148 39.320 1.499  0.847  0.000 HO12 1CU 4 
# 
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 
1CU CU O1   SING N N 1 
1CU O1 HO11 SING N N 2 
1CU O1 HO12 SING N N 3 
# 
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 
1CU InChI            InChI                1.02b InChI=1/Cu.H2O/h;1H2/q+2;/rCuH2O/c1-2/h2H2/q+2 
1CU InChIKey         InChI                1.02b OTNFTBTWTMXVRF-FFRFHBEEAY                      
1CU SMILES_CANONICAL CACTVS               3.341 O|[Cu++]                                       
1CU SMILES           CACTVS               3.341 O|[Cu++]                                       
1CU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Cu+2]                                    
1CU SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Cu+2]                                    
# 
