data_MO2
# 
_chem_comp.id                                    MO2 
_chem_comp.name                                  "MAGNESIUM ION, 2 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "H4 Mg O2" 
_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                        60.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MO2 
_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        1FD5 
_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 
MO2 MG   MG   MG 2 0 N N N 16.148 0.000  20.108 0.000  0.000  0.000 MG   MO2 1 
MO2 O1   O1   O  0 1 N N N 14.665 1.301  20.631 -1.839 0.063  0.000 O1   MO2 2 
MO2 O2   O2   O  0 1 N N N 16.164 -0.963 21.917 1.839  -0.063 0.000 O2   MO2 3 
MO2 HO11 1HO1 H  0 0 N N N 14.658 1.747  19.792 ?      ?      ?     HO11 MO2 4 
MO2 HO12 2HO1 H  0 0 N N N 13.842 0.892  20.872 -2.150 -0.853 0.000 HO12 MO2 5 
MO2 HO21 1HO2 H  0 0 N N N 16.854 -1.569 21.674 ?      ?      ?     HO21 MO2 6 
MO2 HO22 2HO2 H  0 0 N N N 16.365 -0.408 22.662 2.150  0.853  0.000 HO22 MO2 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 
MO2 MG O1   SING N N 1 
MO2 MG O2   SING N N 2 
MO2 O1 HO11 SING N N 3 
MO2 O1 HO12 SING N N 4 
MO2 O2 HO21 SING N N 5 
MO2 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 
MO2 InChI            InChI                1.02b InChI=1/Mg.2H2O/h;2*1H2/q+2;;/rH4MgO2/c2-1-3/h2-3H2/q+2 
MO2 InChIKey         InChI                1.02b VTHJTEIRLNZDEV-MJBCJLLMAL                               
MO2 SMILES_CANONICAL CACTVS               3.341 O|[Mg++]|O                                              
MO2 SMILES           CACTVS               3.341 O|[Mg++]|O                                              
MO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Mg+2][OH2]                                        
MO2 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Mg+2][OH2]                                        
# 
