data_OCL
# 
_chem_comp.id                                    OCL 
_chem_comp.name                                  "COBALT ION, 1 WATER COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Co H2 O" 
_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                        76.948 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OCL 
_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        1QRF 
_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 
OCL CO   CO   CO 2 0 N N N 28.364 53.350 52.711 0.002  0.000 -0.389 CO   OCL 1 
OCL O1   O1   O  0 1 N N N 28.485 53.000 54.962 -0.063 0.000 1.329  O1   OCL 2 
OCL HO11 1HO1 H  0 0 N N N 28.364 52.903 54.024 0.850  0.000 1.644  HO11 OCL 3 
OCL HO12 2HO1 H  0 0 N N N 28.773 52.917 55.863 ?      ?     ?      HO12 OCL 4 
# 
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 
OCL CO O1   SING N N 1 
OCL O1 HO11 SING N N 2 
OCL O1 HO12 SING N N 3 
# 
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 
OCL InChI            InChI                1.02b InChI=1/Co.H2O/h;1H2/q+2;/rCoH2O/c1-2/h2H2/q+2 
OCL InChIKey         InChI                1.02b GXAPHLHAAXQSRR-NIAGCICNAT                      
OCL SMILES_CANONICAL CACTVS               3.341 O|[Co++]                                       
OCL SMILES           CACTVS               3.341 O|[Co++]                                       
OCL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Co+2]                                    
OCL SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Co+2]                                    
# 
