data_OC1
# 
_chem_comp.id                                    OC1 
_chem_comp.name                                  "CALCIUM ION, 1 WATER COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "Ca 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                        58.093 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OC1 
_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        1BUD 
_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 
OC1 CA   CA   CA 2 0 N N N 32.500 3.576 29.036 0.003  0.000 -0.639 CA   OC1 1 
OC1 O1   O1   O  0 1 N N N 32.568 2.968 26.802 -0.061 0.000 1.489  O1   OC1 2 
OC1 HO11 1HO1 H  0 0 N N N 32.342 2.858 27.718 0.855  0.000 1.796  HO11 OC1 3 
OC1 HO12 2HO1 H  0 0 N N N 32.402 3.060 25.871 ?      ?     ?      HO12 OC1 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 
OC1 CA O1   SING N N 1 
OC1 O1 HO11 SING N N 2 
OC1 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 
OC1 InChI            InChI                1.02b InChI=1/Ca.H2O/h;1H2/q+2;/rCaH2O/c1-2/h2H2/q+2 
OC1 InChIKey         InChI                1.02b ZLYHCTAZFNBBLQ-YKZZLKGYAU                      
OC1 SMILES_CANONICAL CACTVS               3.341 "O|[Ca++]"                                     
OC1 SMILES           CACTVS               3.341 "O|[Ca++]"                                     
OC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[OH2][Ca+2]"                                  
OC1 SMILES           "OpenEye OEToolkits" 1.5.0 "[OH2][Ca+2]"                                  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OC1 "Create component" 1999-07-08 PDBJ 
# 
