data_NAW
# 
_chem_comp.id                                    NAW 
_chem_comp.name                                  "SODIUM ION, 3 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "H6 Na O3" 
_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                        77.036 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NAW 
_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        ? 
_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 
NAW NA   NA   NA 1  0 N N N 24.487 7.275 -20.349 ? ? ? NA   NAW 1  
NAW O1   O1   O  -1 1 N N N 23.583 8.306 -18.746 ? ? ? O1   NAW 2  
NAW O2   O2   O  -1 1 N N N 26.041 6.439 -19.158 ? ? ? O2   NAW 3  
NAW O3   O3   O  -1 1 N N N 22.471 7.006 -20.942 ? ? ? O3   NAW 4  
NAW HO11 1HO1 H  0  0 N N N 22.889 8.679 -19.277 ? ? ? HO11 NAW 5  
NAW HO12 2HO1 H  0  0 N N N ?      ?     ?       ? ? ? HO12 NAW 6  
NAW HO21 1HO2 H  0  0 N N N 26.448 5.974 -19.879 ? ? ? HO21 NAW 7  
NAW HO22 2HO2 H  0  0 N N N ?      ?     ?       ? ? ? HO22 NAW 8  
NAW HO31 1HO3 H  0  0 N N N 22.878 6.541 -21.663 ? ? ? HO31 NAW 9  
NAW HO32 2HO3 H  0  0 N N N ?      ?     ?       ? ? ? HO32 NAW 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 
NAW NA O1   SING N N 1 
NAW NA O2   SING N N 2 
NAW NA O3   SING N N 3 
NAW O1 HO11 SING N N 4 
NAW O1 HO12 SING N N 5 
NAW O2 HO21 SING N N 6 
NAW O2 HO22 SING N N 7 
NAW O3 HO31 SING N N 8 
NAW 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 
NAW InChI            InChI                1.02b InChI=1/Na.3H2O/h;3*1H2/q-2;;;/rH6NaO3/c2-1(3)4/h2-4H2/q-2 
NAW InChIKey         InChI                1.02b VZLNGZPHSOIKER-BJIWCTOXAB                                  
NAW SMILES_CANONICAL CACTVS               3.341 [OH2-][Na+]([OH2-])[OH2-]                                  
NAW SMILES           CACTVS               3.341 [OH2-][Na+]([OH2-])[OH2-]                                  
NAW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2-][Na+]([OH2-])[OH2-]                                  
NAW SMILES           "OpenEye OEToolkits" 1.5.0 [OH2-][Na+]([OH2-])[OH2-]                                  
# 
