data_OC2
# 
_chem_comp.id                                    OC2 
_chem_comp.name                                  "CALCIUM ION, 2 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Ca H4 O2" 
_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                        76.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OC2 
_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        1CAQ 
_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 
OC2 CA   CA   CA 2 0 N N N 0.862  16.161 29.265 ? ? ? CA   OC2 1 
OC2 O1   O1   O  0 1 N N N -1.313 17.088 28.216 ? ? ? O1   OC2 2 
OC2 O2   O2   O  0 1 N N N 0.389  17.505 31.381 ? ? ? O2   OC2 3 
OC2 HO11 1HO1 H  0 0 N N N -1.137 16.588 27.428 ? ? ? HO11 OC2 4 
OC2 HO12 2HO1 H  0 0 N N N -2.124 16.896 28.672 ? ? ? HO12 OC2 5 
OC2 HO13 3HO1 H  0 0 N N N 1.188  17.165 31.766 ? ? ? HO13 OC2 6 
OC2 HO14 4HO1 H  0 0 N N N 0.329  18.448 31.284 ? ? ? HO14 OC2 7 
# 
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 
OC2 CA O1   SING N N 1 
OC2 CA O2   SING N N 2 
OC2 O1 HO11 SING N N 3 
OC2 O1 HO12 SING N N 4 
OC2 O2 HO13 SING N N 5 
OC2 O2 HO14 SING N N 6 
# 
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 
OC2 InChI            InChI                1.02b InChI=1/Ca.2H2O/h;2*1H2/q+2;;/rCaH4O2/c2-1-3/h2-3H2/q+2 
OC2 InChIKey         InChI                1.02b AXCZMVOFGPJBDE-ZCENPISFAZ                               
OC2 SMILES_CANONICAL CACTVS               3.341 O|[Ca++]|O                                              
OC2 SMILES           CACTVS               3.341 O|[Ca++]|O                                              
OC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Ca+2][OH2]                                        
OC2 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Ca+2][OH2]                                        
# 
