data_DOD
# 
_chem_comp.id                                    DOD 
_chem_comp.name                                  "DEUTERATED WATER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               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                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        20.028 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DOD 
_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        ? 
_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 
DOD O  O  O 0 1 N N N 42.646 44.869 64.255 0.000  -0.065 0.000 O  DOD 1 
DOD D1 1D D 0 1 N N N 42.321 45.291 65.055 -0.776 0.512  0.000 D1 DOD 2 
DOD D2 2D D 0 1 N N N 42.011 45.052 63.555 0.776  0.512  0.000 D2 DOD 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 
DOD O D1 SING N N 1 
DOD O D2 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 
DOD SMILES           ACDLabs              10.04 [2H]O[2H]                     
DOD InChI            InChI                1.02b InChI=1/H2O/h1H2/i/hD2/f/i1D2 
DOD InChIKey         InChI                1.02b XLYOFNOQVPJJNP-RARWISOHGE     
DOD SMILES_CANONICAL CACTVS               3.341 O([2H])[2H]                   
DOD SMILES           CACTVS               3.341 O([2H])[2H]                   
DOD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O                             
DOD SMILES           "OpenEye OEToolkits" 1.5.0 O                             
# 
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 
DOD "SYSTEMATIC NAME" Lexichem             1.1   oxidane        
DOD "SYSTEMATIC NAME" ACDLabs              10.04 (~2~H_2_)water 
DOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxidane        
# 
