data_CD3
# 
_chem_comp.id                                    CD3 
_chem_comp.name                                  "CADMIUM ION, 3 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Cd H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2002-09-04 
_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                        166.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CD3 
_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        1LB3 
_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 
CD3 CD   CD   CD 2 0 N N N 30.292 19.607 23.685 ? ? ? CD   CD3 1  
CD3 O1   O1   O  0 1 N N N 30.621 21.075 21.856 ? ? ? O1   CD3 2  
CD3 O2   O2   O  0 1 N N N 29.836 21.872 24.517 ? ? ? O2   CD3 3  
CD3 O3   O3   O  0 1 N N N 28.292 19.087 22.539 ? ? ? O3   CD3 4  
CD3 HO11 1HO1 H  0 0 N N N 30.797 20.199 21.534 ? ? ? HO11 CD3 5  
CD3 HO12 2HO1 H  0 0 N N N 29.944 21.641 21.504 ? ? ? HO12 CD3 6  
CD3 HO21 1HO2 H  0 0 N N N 29.704 21.283 25.251 ? ? ? HO21 CD3 7  
CD3 HO22 2HO2 H  0 0 N N N 30.474 22.576 24.512 ? ? ? HO22 CD3 8  
CD3 HO31 1HO3 H  0 0 N N N 28.160 18.498 23.273 ? ? ? HO31 CD3 9  
CD3 HO32 2HO3 H  0 0 N N N 27.658 19.774 22.372 ? ? ? HO32 CD3 10 
# 
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 
CD3 CD O1   SING N N 1 
CD3 CD O2   SING N N 2 
CD3 CD O3   SING N N 3 
CD3 O1 HO11 SING N N 4 
CD3 O1 HO12 SING N N 5 
CD3 O2 HO21 SING N N 6 
CD3 O2 HO22 SING N N 7 
CD3 O3 HO31 SING N N 8 
CD3 O3 HO32 SING N N 9 
# 
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 
CD3 InChI            InChI                1.02b InChI=1/Cd.3H2O/h;3*1H2/q+2;;;/rCdH6O3/c2-1(3)4/h2-4H2/q+2 
CD3 InChIKey         InChI                1.02b NGHYQUMORBCTRL-SDPWMMMHAT                                  
CD3 SMILES_CANONICAL CACTVS               3.341 O|[Cd++](|O)|O                                             
CD3 SMILES           CACTVS               3.341 O|[Cd++](|O)|O                                             
CD3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Cd+2]([OH2])[OH2]                                    
CD3 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Cd+2]([OH2])[OH2]                                    
# 
