data_NA5
# 
_chem_comp.id                                    NA5 
_chem_comp.name                                  "SODIUM ION, 5 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "H10 Na O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_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                        113.066 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NA5 
_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        292D 
_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 
NA5 NA   NA   NA 1  0 N N N 16.509 8.997  11.862 ? ? ? NA   NA5 1  
NA5 O1   O1   O  -1 1 N N N 18.760 8.778  12.862 ? ? ? O1   NA5 2  
NA5 O2   O2   O  -1 1 N N N 17.715 11.221 11.168 ? ? ? O2   NA5 3  
NA5 O3   O3   O  -1 1 N N N 16.282 6.729  12.690 ? ? ? O3   NA5 4  
NA5 O4   O4   O  -1 1 N N N 17.648 8.358  9.698  ? ? ? O4   NA5 5  
NA5 O5   O5   O  -1 1 N N N 16.800 9.730  14.076 ? ? ? O5   NA5 6  
NA5 HO11 1HO1 H  0  0 N N N 18.323 7.972  13.113 ? ? ? HO11 NA5 7  
NA5 HO12 2HO1 H  0  0 N N N ?      ?      ?      ? ? ? HO12 NA5 8  
NA5 HO21 1HO2 H  0  0 N N N 16.850 11.305 10.783 ? ? ? HO21 NA5 9  
NA5 HO22 2HO2 H  0  0 N N N ?      ?      ?      ? ? ? HO22 NA5 10 
NA5 HO31 1HO3 H  0  0 N N N 15.417 6.813  12.305 ? ? ? HO31 NA5 11 
NA5 HO32 2HO3 H  0  0 N N N ?      ?      ?      ? ? ? HO32 NA5 12 
NA5 HO41 1HO4 H  0  0 N N N 16.783 8.442  9.313  ? ? ? HO41 NA5 13 
NA5 HO42 2HO4 H  0  0 N N N ?      ?      ?      ? ? ? HO42 NA5 14 
NA5 HO51 1HO5 H  0  0 N N N 15.935 9.814  13.691 ? ? ? HO51 NA5 15 
NA5 HO52 2HO5 H  0  0 N N N ?      ?      ?      ? ? ? HO52 NA5 16 
# 
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 
NA5 NA O1   SING N N 1  
NA5 NA O2   SING N N 2  
NA5 NA O3   SING N N 3  
NA5 NA O4   SING N N 4  
NA5 NA O5   SING N N 5  
NA5 O1 HO11 SING N N 6  
NA5 O1 HO12 SING N N 7  
NA5 O2 HO21 SING N N 8  
NA5 O2 HO22 SING N N 9  
NA5 O3 HO31 SING N N 10 
NA5 O3 HO32 SING N N 11 
NA5 O4 HO41 SING N N 12 
NA5 O4 HO42 SING N N 13 
NA5 O5 HO51 SING N N 14 
NA5 O5 HO52 SING N N 15 
# 
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 
NA5 InChI            InChI                1.02b InChI=1/Na.5H2O/h;5*1H2/q-4;;;;;/rH10NaO5/c2-1(3,4,5)6/h2-6H2/q-4 
NA5 InChIKey         InChI                1.02b ZIONRWJDYJRHOS-GWJQXBJQAN                                         
NA5 SMILES_CANONICAL CACTVS               3.341 [OH2-][Na+]([OH2-])([OH2-])([OH2-])[OH2-]                         
NA5 SMILES           CACTVS               3.341 [OH2-][Na+]([OH2-])([OH2-])([OH2-])[OH2-]                         
NA5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2-][Na+]([OH2-])([OH2-])([OH2-])[OH2-]                         
NA5 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2-][Na+]([OH2-])([OH2-])([OH2-])[OH2-]                         
# 
