data_MO3
# 
_chem_comp.id                                    MO3 
_chem_comp.name                                  "MAGNESIUM ION, 3 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "H6 Mg 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                        78.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MO3 
_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        1EN9 
_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 
MO3 MG   MG   MG 2 0 N N N 16.121 18.996 0.000  -0.017 -0.018 0.000 MG   MO3 1  
MO3 O1   O1   O  0 1 N N N 15.568 17.601 1.518  1.287  -1.315 0.000 O1   MO3 2  
MO3 O2   O2   O  0 1 N N N 15.624 20.460 1.400  -1.793 -0.499 0.000 O2   MO3 3  
MO3 O3   O3   O  0 1 N N N 18.081 18.968 0.640  0.453  1.761  0.000 O3   MO3 4  
MO3 HO11 1HO1 H  0 0 N N N 15.794 16.934 0.880  ?      ?      ?     HO11 MO3 5  
MO3 HO12 2HO1 H  0 0 N N N 16.040 17.618 2.342  2.138  -0.855 0.000 HO12 MO3 6  
MO3 HO21 1HO2 H  0 0 N N N 15.870 21.081 0.724  ?      ?      ?     HO21 MO3 7  
MO3 HO22 2HO2 H  0 0 N N N 14.735 20.483 1.734  -2.305 0.321  0.000 HO22 MO3 8  
MO3 HO31 1HO3 H  0 0 N N N 18.327 19.589 -0.036 ?      ?      ?     HO31 MO3 9  
MO3 HO32 2HO3 H  0 0 N N N 18.233 19.242 1.537  1.420  1.794  0.000 HO32 MO3 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 
MO3 MG O1   SING N N 1 
MO3 MG O2   SING N N 2 
MO3 MG O3   SING N N 3 
MO3 O1 HO11 SING N N 4 
MO3 O1 HO12 SING N N 5 
MO3 O2 HO21 SING N N 6 
MO3 O2 HO22 SING N N 7 
MO3 O3 HO31 SING N N 8 
MO3 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 
MO3 InChI            InChI                1.02b InChI=1/Mg.3H2O/h;3*1H2/q+2;;;/rH6MgO3/c2-1(3)4/h2-4H2/q+2 
MO3 InChIKey         InChI                1.02b GPRDLRZMTVQCHM-GSHNQLDYAI                                  
MO3 SMILES_CANONICAL CACTVS               3.341 O|[Mg++](|O)|O                                             
MO3 SMILES           CACTVS               3.341 O|[Mg++](|O)|O                                             
MO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Mg+2]([OH2])[OH2]                                    
MO3 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Mg+2]([OH2])[OH2]                                    
# 
