data_OCM
# 
_chem_comp.id                                    OCM 
_chem_comp.name                                  "COBALT ION, 3 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Co H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        112.979 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OCM 
_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        1QQ0 
_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 
OCM CO   CO   CO 2 0 N N N 28.274 53.036 52.595 -0.016 0.251  0.000 CO   OCM 1  
OCM O1   O1   O  0 1 N N N 29.008 50.982 51.842 -1.735 0.203  0.000 O1   OCM 2  
OCM O2   O2   O  0 1 N N N 28.046 52.143 54.909 0.033  -1.468 0.000 O2   OCM 3  
OCM O3   O3   O  0 1 N N N 30.600 53.210 53.246 1.704  0.300  0.000 O3   OCM 4  
OCM HO11 1HO1 H  0 0 N N N 29.095 51.323 50.959 ?      ?      ?     HO11 OCM 5  
OCM HO12 2HO1 H  0 0 N N N 29.801 50.646 52.243 -2.041 1.120  0.000 HO12 OCM 6  
OCM HO21 1HO2 H  0 0 N N N 27.744 52.989 55.219 ?      ?      ?     HO21 OCM 7  
OCM HO22 2HO2 H  0 0 N N N 27.446 51.415 55.022 0.966  -1.721 0.000 HO22 OCM 8  
OCM HO31 1HO3 H  0 0 N N N 30.298 54.056 53.556 ?      ?      ?     HO31 OCM 9  
OCM HO32 2HO3 H  0 0 N N N 30.975 52.583 53.853 1.957  1.233  0.000 HO32 OCM 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 
OCM CO O1   SING N N 1 
OCM CO O2   SING N N 2 
OCM CO O3   SING N N 3 
OCM O1 HO11 SING N N 4 
OCM O1 HO12 SING N N 5 
OCM O2 HO21 SING N N 6 
OCM O2 HO22 SING N N 7 
OCM O3 HO31 SING N N 8 
OCM 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 
OCM InChI            InChI                1.02b InChI=1/Co.3H2O/h;3*1H2/q+2;;;/rCoH6O3/c2-1(3)4/h2-4H2/q+2 
OCM InChIKey         InChI                1.02b VWGMCGRTCLVGQL-KFMNIWJQAS                                  
OCM SMILES_CANONICAL CACTVS               3.341 O|[Co++](|O)|O                                             
OCM SMILES           CACTVS               3.341 O|[Co++](|O)|O                                             
OCM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Co+2]([OH2])[OH2]                                    
OCM SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Co+2]([OH2])[OH2]                                    
# 
