data_MW2
# 
_chem_comp.id                                    MW2 
_chem_comp.name                                  "MANGANESE DIHYDRATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H4 Mn 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                        90.969 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MW2 
_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        1D5N 
_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 
MW2 MN   MN   MN 2 0 N N N 77.701 31.592 23.351 ? ? ? MN   MW2 1 
MW2 O1   O1   O  0 1 N N N 76.421 29.864 23.648 ? ? ? O1   MW2 2 
MW2 O2   O2   O  0 1 N N N 78.886 30.652 21.420 ? ? ? O2   MW2 3 
MW2 HO11 1HO1 H  0 0 N N N 75.962 30.228 24.396 ? ? ? HO11 MW2 4 
MW2 HO12 2HO1 H  0 0 N N N 75.865 29.652 22.908 ? ? ? HO12 MW2 5 
MW2 HO21 1HO2 H  0 0 N N N 79.446 31.408 21.290 ? ? ? HO21 MW2 6 
MW2 HO22 2HO2 H  0 0 N N N 79.350 29.842 21.596 ? ? ? HO22 MW2 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 
MW2 MN O1   SING N N 1 
MW2 MN O2   SING N N 2 
MW2 O1 HO11 SING N N 3 
MW2 O1 HO12 SING N N 4 
MW2 O2 HO21 SING N N 5 
MW2 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 
MW2 InChI            InChI                1.02b InChI=1/Mn.2H2O/h;2*1H2/q+2;;/rH4MnO2/c2-1-3/h2-3H2/q+2 
MW2 InChIKey         InChI                1.02b IPJKJLXEVHOKSE-HYVINZPUAF                               
MW2 SMILES_CANONICAL CACTVS               3.341 O|[Mn++]|O                                              
MW2 SMILES           CACTVS               3.341 O|[Mn++]|O                                              
MW2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Mn+2][OH2]                                        
MW2 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Mn+2][OH2]                                        
# 
