data_NA2
# 
_chem_comp.id                                    NA2 
_chem_comp.name                                  "SODIUM ION, 2 WATER COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "H4 Na O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-09-15 
_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                        59.020 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NA2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2BMI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NA2 NA   NA   NA 1  0 N N N 4.181 25.992 26.480 ? ? ? NA   NA2 1 
NA2 O1   O1   O  -1 1 N N N 5.952 26.474 25.304 ? ? ? O1   NA2 2 
NA2 O2   O2   O  -1 1 N N N 2.626 24.471 25.585 ? ? ? O2   NA2 3 
NA2 HO11 1HO1 H  0  0 N N N 6.580 27.088 25.665 ? ? ? HO11 NA2 4 
NA2 HO12 2HO1 H  0  0 N N N ?     ?      ?      ? ? ? HO12 NA2 5 
NA2 HO21 1HO2 H  0  0 N N N 1.854 24.260 26.097 ? ? ? HO21 NA2 6 
NA2 HO22 2HO2 H  0  0 N N N ?     ?      ?      ? ? ? HO22 NA2 7 
# 
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 
NA2 NA O1   SING N N 1 
NA2 NA O2   SING N N 2 
NA2 O1 HO11 SING N N 3 
NA2 O1 HO12 SING N N 4 
NA2 O2 HO21 SING N N 5 
NA2 O2 HO22 SING N N 6 
# 
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 
NA2 InChI            InChI                1.02b InChI=1/Na.2H2O/h;2*1H2/q-1;;/rH4NaO2/c2-1-3/h2-3H2/q-1 
NA2 InChIKey         InChI                1.02b NYWRVCJSTPGLAV-VUTWDPKAAD                               
NA2 SMILES_CANONICAL CACTVS               3.341 [OH2-][Na+][OH2-]                                       
NA2 SMILES           CACTVS               3.341 [OH2-][Na+][OH2-]                                       
NA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2-][Na+][OH2-]                                       
NA2 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2-][Na+][OH2-]                                       
# 
