data_OC4
# 
_chem_comp.id                                    OC4 
_chem_comp.name                                  "CALCIUM ION, 4 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Ca H8 O4" 
_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                        112.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OC4 
_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        1EN8 
_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 
OC4 CA   CA   CA 2 0 N N N 1.541  2.164 16.874 ? ? ? CA   OC4 1  
OC4 O1   O1   O  0 1 N N N 1.125  1.342 14.670 ? ? ? O1   OC4 2  
OC4 O2   O2   O  0 1 N N N 1.937  3.215 18.974 ? ? ? O2   OC4 3  
OC4 O3   O3   O  0 1 N N N -0.837 2.566 17.054 ? ? ? O3   OC4 4  
OC4 O4   O4   O  0 1 N N N 3.936  1.762 16.578 ? ? ? O4   OC4 5  
OC4 HO11 1HO1 H  0 0 N N N 0.967  0.923 13.832 ? ? ? HO11 OC4 6  
OC4 HO12 2HO1 H  0 0 N N N 0.281  1.778 14.639 ? ? ? HO12 OC4 7  
OC4 HO21 1HO2 H  0 0 N N N 2.102  3.542 19.851 ? ? ? HO21 OC4 8  
OC4 HO22 2HO2 H  0 0 N N N 2.713  3.649 18.639 ? ? ? HO22 OC4 9  
OC4 HO31 1HO3 H  0 0 N N N -0.672 2.893 17.931 ? ? ? HO31 OC4 10 
OC4 HO32 2HO3 H  0 0 N N N -1.231 3.163 16.429 ? ? ? HO32 OC4 11 
OC4 HO41 1HO4 H  0 0 N N N 4.101  2.089 17.455 ? ? ? HO41 OC4 12 
OC4 HO42 2HO4 H  0 0 N N N 4.197  0.865 16.403 ? ? ? HO42 OC4 13 
# 
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 
OC4 CA O1   SING N N 1  
OC4 CA O2   SING N N 2  
OC4 CA O3   SING N N 3  
OC4 CA O4   SING N N 4  
OC4 O1 HO11 SING N N 5  
OC4 O1 HO12 SING N N 6  
OC4 O2 HO21 SING N N 7  
OC4 O2 HO22 SING N N 8  
OC4 O3 HO31 SING N N 9  
OC4 O3 HO32 SING N N 10 
OC4 O4 HO41 SING N N 11 
OC4 O4 HO42 SING N N 12 
# 
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 
OC4 InChI            InChI                1.02b InChI=1/Ca.4H2O/h;4*1H2/q+2;;;;/rCaH8O4/c2-1(3,4)5/h2-5H2/q+2 
OC4 InChIKey         InChI                1.02b JREMHFSNYKJOBO-MRWHTQGUAJ                                     
OC4 SMILES_CANONICAL CACTVS               3.341 O|[Ca++](|O)(|O)|O                                            
OC4 SMILES           CACTVS               3.341 O|[Ca++](|O)(|O)|O                                            
OC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Ca+2]([OH2])([OH2])[OH2]                                
OC4 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Ca+2]([OH2])([OH2])[OH2]                                
# 
