data_CO5
# 
_chem_comp.id                                    CO5 
_chem_comp.name                                  "COBALT ION,5 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Co H10 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2000-07-27 
_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                        149.010 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CO5 
_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        1FD5 
_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 
CO5 CO   CO   CO 3 0 N N N 18.812 14.663 14.491 0.010  -0.007 -0.196 CO   CO5 1  
CO5 O1   O1   O  0 1 N N N 19.172 16.608 14.769 -1.388 0.983  -0.344 O1   CO5 2  
CO5 O2   O2   O  0 1 N N N 20.700 14.430 13.771 -0.980 -1.412 -0.238 O2   CO5 3  
CO5 O3   O3   O  0 1 N N N 17.019 14.910 15.329 1.001  1.399  -0.153 O3   CO5 4  
CO5 O4   O4   O  0 1 N N N 18.497 12.678 14.253 -0.136 0.044  1.517  O4   CO5 5  
CO5 O5   O5   O  0 1 N N N 19.521 14.314 16.334 1.409  -0.997 -0.047 O5   CO5 6  
CO5 HO11 1HO1 H  0 0 N N N 18.290 16.717 15.105 ?      ?      ?      HO11 CO5 7  
CO5 HO12 2HO1 H  0 0 N N N 19.884 16.831 15.358 -1.294 1.698  0.300  HO12 CO5 8  
CO5 HO21 1HO2 H  0 0 N N N 20.529 13.505 13.639 ?      ?      ?      HO21 CO5 9  
CO5 HO22 2HO2 H  0 0 N N N 20.929 14.936 13.000 -0.553 -2.037 -0.840 HO22 CO5 10 
CO5 HO31 1HO3 H  0 0 N N N 16.848 13.985 15.197 ?      ?      ?      HO31 CO5 11 
CO5 HO32 2HO3 H  0 0 N N N 17.002 15.228 16.224 1.750  1.231  -0.742 HO32 CO5 12 
CO5 HO41 1HO4 H  0 0 N N N 18.326 11.753 14.121 ?      ?      ?      HO41 CO5 13 
CO5 HO42 2HO4 H  0 0 N N N 19.387 12.566 13.939 -1.069 -0.106 1.723  HO42 CO5 14 
CO5 HO51 1HO5 H  0 0 N N N 19.350 13.389 16.202 ?      ?      ?      HO51 CO5 15 
CO5 HO52 2HO5 H  0 0 N N N 20.420 14.567 16.506 2.069  -0.642 -0.659 HO52 CO5 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 
CO5 CO O1   SING N N 1  
CO5 CO O2   SING N N 2  
CO5 CO O3   SING N N 3  
CO5 CO O4   SING N N 4  
CO5 CO O5   SING N N 5  
CO5 O1 HO11 SING N N 6  
CO5 O1 HO12 SING N N 7  
CO5 O2 HO21 SING N N 8  
CO5 O2 HO22 SING N N 9  
CO5 O3 HO31 SING N N 10 
CO5 O3 HO32 SING N N 11 
CO5 O4 HO41 SING N N 12 
CO5 O4 HO42 SING N N 13 
CO5 O5 HO51 SING N N 14 
CO5 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 
CO5 InChI            InChI                1.02b InChI=1/Co.5H2O/h;5*1H2/q+3;;;;;/rCoH10O5/c2-1(3,4,5)6/h2-6H2/q+3 
CO5 InChIKey         InChI                1.02b WQCLVHOOOMCSBJ-CALKMUIRAC                                         
CO5 SMILES_CANONICAL CACTVS               3.341 O|[Co+3](|O)(|O)(|O)|O                                            
CO5 SMILES           CACTVS               3.341 O|[Co+3](|O)(|O)(|O)|O                                            
CO5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Co+3]([OH2])([OH2])([OH2])[OH2]                             
CO5 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Co+3]([OH2])([OH2])([OH2])[OH2]                             
# 
