data_MN5
# 
_chem_comp.id                                    MN5 
_chem_comp.name                                  "MANGANESE ION, 5 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "H10 Mn O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2000-02-28 
_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                        145.014 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MN5 
_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        ? 
_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 
MN5 MN   MN   MN 2 0 N N N 72.301 48.513 33.894 ? ? ? MN   MN5 1  
MN5 O1   O1   O  0 1 N N N 70.576 49.247 33.191 ? ? ? O1   MN5 2  
MN5 O2   O2   O  0 1 N N N 74.024 47.784 34.605 ? ? ? O2   MN5 3  
MN5 O3   O3   O  0 1 N N N 71.834 46.713 33.168 ? ? ? O3   MN5 4  
MN5 O4   O4   O  0 1 N N N 72.774 50.321 34.622 ? ? ? O4   MN5 5  
MN5 O5   O5   O  0 1 N N N 71.401 48.057 35.619 ? ? ? O5   MN5 6  
MN5 HO11 1HO1 H  0 0 N N N 69.758 49.593 32.854 ? ? ? HO11 MN5 7  
MN5 HO12 2HO1 H  0 0 N N N 70.116 48.884 33.938 ? ? ? HO12 MN5 8  
MN5 HO21 1HO2 H  0 0 N N N 74.843 47.436 34.939 ? ? ? HO21 MN5 9  
MN5 HO22 2HO2 H  0 0 N N N 74.331 48.668 34.771 ? ? ? HO22 MN5 10 
MN5 HO31 1HO3 H  0 0 N N N 72.653 46.365 33.502 ? ? ? HO31 MN5 11 
MN5 HO32 2HO3 H  0 0 N N N 71.037 46.315 33.499 ? ? ? HO32 MN5 12 
MN5 HO41 1HO4 H  0 0 N N N 73.593 49.973 34.956 ? ? ? HO41 MN5 13 
MN5 HO42 2HO4 H  0 0 N N N 72.839 51.029 33.992 ? ? ? HO42 MN5 14 
MN5 HO51 1HO5 H  0 0 N N N 72.220 47.709 35.953 ? ? ? HO51 MN5 15 
MN5 HO52 2HO5 H  0 0 N N N 71.017 48.779 36.102 ? ? ? HO52 MN5 16 
# 
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 
MN5 MN O1   SING N N 1  
MN5 MN O2   SING N N 2  
MN5 MN O3   SING N N 3  
MN5 MN O4   SING N N 4  
MN5 MN O5   SING N N 5  
MN5 O1 HO11 SING N N 6  
MN5 O1 HO12 SING N N 7  
MN5 O2 HO21 SING N N 8  
MN5 O2 HO22 SING N N 9  
MN5 O3 HO31 SING N N 10 
MN5 O3 HO32 SING N N 11 
MN5 O4 HO41 SING N N 12 
MN5 O4 HO42 SING N N 13 
MN5 O5 HO51 SING N N 14 
MN5 O5 HO52 SING N N 15 
# 
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 
MN5 InChI            InChI                1.02b InChI=1/Mn.5H2O/h;5*1H2/q+2;;;;;/rH10MnO5/c2-1(3,4,5)6/h2-6H2/q+2 
MN5 InChIKey         InChI                1.02b YYNGOOXKIBWBIE-QLLROOGIAW                                         
MN5 SMILES_CANONICAL CACTVS               3.341 O|[Mn++](|O)(|O)(|O)|O                                            
MN5 SMILES           CACTVS               3.341 O|[Mn++](|O)(|O)(|O)|O                                            
MN5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Mn+2]([OH2])([OH2])([OH2])[OH2]                             
MN5 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Mn+2]([OH2])([OH2])([OH2])[OH2]                             
# 
