data_KO4
# 
_chem_comp.id                                    KO4 
_chem_comp.name                                  "POTASSIUM ION, 4 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H8 K O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-22 
_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                        111.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KO4 
_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        1KP8 
_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 
KO4 K   K   K 0 1 N N N 126.046 18.669 2.953  -0.013 0.000  0.008  K   KO4 1  
KO4 O1  O1  O 0 1 N N N 123.740 19.829 3.170  0.707  1.927  1.165  O1  KO4 2  
KO4 O2  O2  O 0 1 N N N 127.356 17.016 1.091  -2.369 0.000  -0.131 O2  KO4 3  
KO4 O3  O3  O 0 1 N N N 128.267 17.731 3.781  0.707  -1.927 1.165  O3  KO4 4  
KO4 O4  O4  O 0 1 N N N 125.444 19.449 0.334  0.903  0.000  -2.167 O4  KO4 5  
KO4 H11 1H1 H 0 1 N N N 123.298 20.387 3.799  ?      ?      ?      H11 KO4 6  
KO4 H12 2H1 H 0 1 N N N 123.742 20.386 2.401  0.393  2.690  0.660  H12 KO4 7  
KO4 H21 1H2 H 0 1 N N N 128.202 16.591 1.011  ?      ?      ?      H21 KO4 8  
KO4 H22 2H2 H 0 1 N N N 126.772 16.267 1.069  -2.621 -0.802 -0.609 H22 KO4 9  
KO4 H31 1H3 H 0 1 N N N 129.113 17.306 3.701  ?      ?      ?      H31 KO4 10 
KO4 H32 2H3 H 0 1 N N N 128.598 18.550 4.130  1.673  -1.888 1.199  H32 KO4 11 
KO4 H41 1H4 H 0 1 N N N 126.290 19.024 0.254  ?      ?      ?      H41 KO4 12 
KO4 H42 2H4 H 0 1 N N N 124.672 19.140 -0.126 1.865  0.000  -2.065 H42 KO4 13 
# 
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 
KO4 K  O1  SING N N 1  
KO4 K  O2  SING N N 2  
KO4 K  O3  SING N N 3  
KO4 K  O4  SING N N 4  
KO4 O1 H11 SING N N 5  
KO4 O1 H12 SING N N 6  
KO4 O2 H21 SING N N 7  
KO4 O2 H22 SING N N 8  
KO4 O3 H31 SING N N 9  
KO4 O3 H32 SING N N 10 
KO4 O4 H41 SING N N 11 
KO4 O4 H42 SING N N 12 
# 
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 
KO4 InChI            InChI                1.02b InChI=1/K.4H2O/h;4*1H2/rH8KO4/c2-1(3,4)5/h2-5H2 
KO4 InChIKey         InChI                1.02b WVFORMHKBFWUNT-KSNKIKJPAO                       
KO4 SMILES_CANONICAL CACTVS               3.341 O|[K](|O)(|O)|O                                 
KO4 SMILES           CACTVS               3.341 O|[K](|O)(|O)|O                                 
KO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][K]([OH2])([OH2])[OH2]                     
KO4 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][K]([OH2])([OH2])[OH2]                     
# 
