data_OC6
# 
_chem_comp.id                                    OC6 
_chem_comp.name                                  "CALCIUM ION, 6 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Ca H12 O6" 
_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                        148.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OC6 
_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        1BYF 
_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 
OC6 CA   CA   CA 2 0 N N N 1.474  24.435 15.547 ? ? ? CA   OC6 1  
OC6 O1   O1   O  0 1 N N N 3.466  23.625 15.998 ? ? ? O1   OC6 2  
OC6 O2   O2   O  0 1 N N N 0.654  22.783 16.440 ? ? ? O2   OC6 3  
OC6 O3   O3   O  0 1 N N N 1.302  25.584 17.203 ? ? ? O3   OC6 4  
OC6 O4   O4   O  0 1 N N N 1.599  23.415 13.904 ? ? ? O4   OC6 5  
OC6 O5   O5   O  0 1 N N N 2.052  26.099 14.523 ? ? ? O5   OC6 6  
OC6 O6   O6   O  0 1 N N N -0.500 25.138 15.210 ? ? ? O6   OC6 7  
OC6 HO11 1HO1 H  0 0 N N N 3.846  24.391 15.584 ? ? ? HO11 OC6 8  
OC6 HO12 2HO1 H  0 0 N N N 3.677  23.478 16.913 ? ? ? HO12 OC6 9  
OC6 HO21 1HO2 H  0 0 N N N -0.207 23.133 16.245 ? ? ? HO21 OC6 10 
OC6 HO22 2HO2 H  0 0 N N N 0.872  21.937 16.068 ? ? ? HO22 OC6 11 
OC6 HO31 1HO3 H  0 0 N N N 0.441  25.934 17.008 ? ? ? HO31 OC6 12 
OC6 HO32 2HO3 H  0 0 N N N 1.344  25.096 18.017 ? ? ? HO32 OC6 13 
OC6 HO41 1HO4 H  0 0 N N N 0.738  23.765 13.709 ? ? ? HO41 OC6 14 
OC6 HO42 2HO4 H  0 0 N N N 2.311  23.608 13.306 ? ? ? HO42 OC6 15 
OC6 HO51 1HO5 H  0 0 N N N 1.191  26.449 14.328 ? ? ? HO51 OC6 16 
OC6 HO52 2HO5 H  0 0 N N N 2.590  26.689 15.037 ? ? ? HO52 OC6 17 
OC6 HO61 1HO6 H  0 0 N N N -1.361 25.488 15.015 ? ? ? HO61 OC6 18 
OC6 HO62 2HO6 H  0 0 N N N -0.796 24.258 15.010 ? ? ? HO62 OC6 19 
# 
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 
OC6 CA O1   SING N N 1  
OC6 CA O2   SING N N 2  
OC6 CA O3   SING N N 3  
OC6 CA O4   SING N N 4  
OC6 CA O5   SING N N 5  
OC6 CA O6   SING N N 6  
OC6 O1 HO11 SING N N 7  
OC6 O1 HO12 SING N N 8  
OC6 O2 HO21 SING N N 9  
OC6 O2 HO22 SING N N 10 
OC6 O3 HO31 SING N N 11 
OC6 O3 HO32 SING N N 12 
OC6 O4 HO41 SING N N 13 
OC6 O4 HO42 SING N N 14 
OC6 O5 HO51 SING N N 15 
OC6 O5 HO52 SING N N 16 
OC6 O6 HO61 SING N N 17 
OC6 O6 HO62 SING N N 18 
# 
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 
OC6 InChI            InChI                1.02b InChI=1/Ca.6H2O/h;6*1H2/q+2;;;;;;/rCaH12O6/c2-1(3,4,5,6)7/h2-7H2/q+2 
OC6 InChIKey         InChI                1.02b GXTAVUFVWOVBHJ-MFBRWFRNAS                                            
OC6 SMILES_CANONICAL CACTVS               3.341 O|[Ca++](|O)(|O)(|O)(|O)|O                                           
OC6 SMILES           CACTVS               3.341 O|[Ca++](|O)(|O)(|O)(|O)|O                                           
OC6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Ca+2]([OH2])([OH2])([OH2])([OH2])[OH2]                         
OC6 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Ca+2]([OH2])([OH2])([OH2])([OH2])[OH2]                         
# 
