data_OC3
# 
_chem_comp.id                                    OC3 
_chem_comp.name                                  "CALCIUM ION, 3 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Ca 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                        94.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OC3 
_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        1ENE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
OC3 CA   CA   CA 2 0 N N N 2.611 19.590 18.386 ? ? ? CA   OC3 1  
OC3 O1   O1   O  0 1 N N N 3.034 17.371 17.558 ? ? ? O1   OC3 2  
OC3 O2   O2   O  0 1 N N N 1.850 20.648 20.445 ? ? ? O2   OC3 3  
OC3 O3   O3   O  0 1 N N N 4.993 19.807 18.781 ? ? ? O3   OC3 4  
OC3 HO11 1HO1 H  0 0 N N N 3.331 16.959 16.755 ? ? ? HO11 OC3 5  
OC3 HO12 2HO1 H  0 0 N N N 3.703 17.079 18.166 ? ? ? HO12 OC3 6  
OC3 HO21 1HO2 H  0 0 N N N 1.683 21.524 20.772 ? ? ? HO21 OC3 7  
OC3 HO22 2HO2 H  0 0 N N N 0.990 20.256 20.539 ? ? ? HO22 OC3 8  
OC3 HO31 1HO3 H  0 0 N N N 4.826 20.683 19.108 ? ? ? HO31 OC3 9  
OC3 HO32 2HO3 H  0 0 N N N 5.395 19.187 19.379 ? ? ? HO32 OC3 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 
OC3 CA O1   SING N N 1 
OC3 CA O2   SING N N 2 
OC3 CA O3   SING N N 3 
OC3 O1 HO11 SING N N 4 
OC3 O1 HO12 SING N N 5 
OC3 O2 HO21 SING N N 6 
OC3 O2 HO22 SING N N 7 
OC3 O3 HO31 SING N N 8 
OC3 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 
OC3 InChI            InChI                1.02b InChI=1/Ca.3H2O/h;3*1H2/q+2;;;/rCaH6O3/c2-1(3)4/h2-4H2/q+2 
OC3 InChIKey         InChI                1.02b CQVAWTWGTHPABZ-QKWZHWDEAH                                  
OC3 SMILES_CANONICAL CACTVS               3.341 O|[Ca++](|O)|O                                             
OC3 SMILES           CACTVS               3.341 O|[Ca++](|O)|O                                             
OC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Ca+2]([OH2])[OH2]                                    
OC3 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Ca+2]([OH2])[OH2]                                    
# 
