data_MW3
# 
_chem_comp.id                                    MW3 
_chem_comp.name                                  "MANGANESE ION, 3 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H6 Mn O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2000-06-06 
_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                        108.984 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MW3 
_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        1F1R 
_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 
MW3 MN   MN   MN 2 0 N N N -15.184 -1.173 15.933 ? ? ? MN   MW3 1  
MW3 O1   O1   O  0 1 N N N -16.108 -0.308 17.739 ? ? ? O1   MW3 2  
MW3 O2   O2   O  0 1 N N N -16.639 -0.020 15.016 ? ? ? O2   MW3 3  
MW3 O3   O3   O  0 1 N N N -13.499 0.685  15.150 ? ? ? O3   MW3 4  
MW3 HO11 1HO1 H  0 0 N N N -15.444 -0.184 18.407 ? ? ? HO11 MW3 5  
MW3 HO12 2HO1 H  0 0 N N N -16.501 0.530  17.523 ? ? ? HO12 MW3 6  
MW3 HO21 1HO2 H  0 0 N N N -17.339 0.157  15.633 ? ? ? HO21 MW3 7  
MW3 HO22 2HO2 H  0 0 N N N -16.257 0.801  14.727 ? ? ? HO22 MW3 8  
MW3 HO31 1HO3 H  0 0 N N N -13.296 1.257  15.881 ? ? ? HO31 MW3 9  
MW3 HO32 2HO3 H  0 0 N N N -12.701 0.276  14.836 ? ? ? HO32 MW3 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 
MW3 MN O1   SING N N 1 
MW3 MN O2   SING N N 2 
MW3 MN O3   SING N N 3 
MW3 O1 HO11 SING N N 4 
MW3 O1 HO12 SING N N 5 
MW3 O2 HO21 SING N N 6 
MW3 O2 HO22 SING N N 7 
MW3 O3 HO31 SING N N 8 
MW3 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 
MW3 InChI            InChI                1.02b InChI=1/Mn.3H2O/h;3*1H2/q+2;;;/rH6MnO3/c2-1(3)4/h2-4H2/q+2 
MW3 InChIKey         InChI                1.02b UYHGDFOMPZDFNV-JGZLDITCAT                                  
MW3 SMILES_CANONICAL CACTVS               3.341 O|[Mn++](|O)|O                                             
MW3 SMILES           CACTVS               3.341 O|[Mn++](|O)|O                                             
MW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Mn+2]([OH2])[OH2]                                    
MW3 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Mn+2]([OH2])[OH2]                                    
# 
