data_CUL
# 
_chem_comp.id                                    CUL 
_chem_comp.name                                  "COPPER (II) CHLORIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "Cl2 Cu" 
_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                        134.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CUL 
_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        1D40 
_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 
CUL CU  CU  CU 0 0 N N N 6.359 22.063 18.525 0.000 0.000 0.000  CU  CUL 1 
CUL CL1 CL1 CL 0 0 N N N 6.529 22.391 21.610 0.000 0.000 -1.860 CL1 CUL 2 
CUL CL2 CL2 CL 0 0 N N N 7.073 22.247 15.938 0.000 0.000 1.860  CL2 CUL 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 
CUL CU CL1 SING N N 1 
CUL CU CL2 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 
CUL SMILES           ACDLabs              10.04 Cl[Cu]Cl                                                              
CUL InChI            InChI                1.02b InChI=1/2ClH.Cu/h2*1H;/q;;+2/p-2/f2Cl.Cu/h2*1h;/q2*-1;m/rCl2Cu/c1-3-2 
CUL InChIKey         InChI                1.02b ORTQZVOHEJQUHG-NFHYJNRTCJ                                             
CUL SMILES_CANONICAL CACTVS               3.341 Cl[Cu]Cl                                                              
CUL SMILES           CACTVS               3.341 Cl[Cu]Cl                                                              
CUL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cl[Cu]Cl                                                              
CUL SMILES           "OpenEye OEToolkits" 1.5.0 Cl[Cu]Cl                                                              
# 
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 
CUL "SYSTEMATIC NAME" ACDLabs              10.04 "copper(2+) dichloride" 
CUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dichlorocopper          
# 
