data_CO3
# 
_chem_comp.id                                    CO3 
_chem_comp.name                                  "CARBONATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C 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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        60.009 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CO3 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1LAM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
CO3 C  C  C 0  1 N N N 68.020 55.946 15.793 0.000  0.000  -0.001 C  CO3 1 
CO3 O1 O1 O 0  1 N N N 69.142 56.162 15.240 -1.302 0.018  0.000  O1 CO3 2 
CO3 O2 O2 O -1 1 N N N 66.966 55.576 15.146 0.666  1.118  0.000  O2 CO3 3 
CO3 O3 O3 O -1 1 N N N 67.976 56.128 17.054 0.635  -1.136 0.000  O3 CO3 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 
CO3 C O1 DOUB N N 1 
CO3 C O2 SING N N 2 
CO3 C O3 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 
CO3 SMILES           ACDLabs              10.04 [O-]C([O-])=O                                   
CO3 InChI            InChI                1.02b InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2/fCO3/q-2 
CO3 InChIKey         InChI                1.02b BVKZGUZCCUSVTD-YBCIBJIYCD                       
CO3 SMILES_CANONICAL CACTVS               3.341 [O-]C([O-])=O                                   
CO3 SMILES           CACTVS               3.341 [O-]C([O-])=O                                   
CO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=O)([O-])[O-]                                 
CO3 SMILES           "OpenEye OEToolkits" 1.5.0 C(=O)([O-])[O-]                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CO3 "SYSTEMATIC NAME" ACDLabs              10.04 carbonate 
CO3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 carbonate 
# 
