data_MH3
# 
_chem_comp.id                                    MH3 
_chem_comp.name                                  "MANGANESE ION, 1 HYDROXYL COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H Mn O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         [MN(OH)]2+ 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2002-06-26 
_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                        71.945 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MH3 
_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        1IX9 
_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 
MH3 MN MN MN 3 0 N N N 3.662  25.168 14.791 ? ? ? MN MH3 1 
MH3 O1 O1 O  0 1 N N N ?      ?      ?      ? ? ? O1 MH3 2 
MH3 H2 H2 H  0 1 N N N -0.805 -0.159 0.477  ? ? ? H2 MH3 3 
# 
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 
MH3 MN O1 SING N N 1 
MH3 O1 H2 SING N N 2 
# 
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 
MH3 SMILES           ACDLabs              10.04 [Mn+3]O                                                            
MH3 InChI            InChI                1.02b InChI=1/Mn.H2O/h;1H2/q+4;/p-1/fMn.HO/h;1h/qm;-1/rHMnO/c1-2/h2H/q+3 
MH3 InChIKey         InChI                1.02b FBMMUXAGOGMREU-FEEMQOGHCD                                          
MH3 SMILES_CANONICAL CACTVS               3.341 O[Mn+3]                                                            
MH3 SMILES           CACTVS               3.341 O[Mn+3]                                                            
MH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[Mn+3]                                                            
MH3 SMILES           "OpenEye OEToolkits" 1.5.0 O[Mn+3]                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
MH3 "SYSTEMATIC NAME" ACDLabs              10.04 hydroxymanganese(3+) 
MH3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hydroxymanganese     
# 
