data_BCT
#

_chem_comp.id                                   BCT
_chem_comp.name                                 "BICARBONATE ION"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAI
_chem_comp.formula                              "C H O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2011-06-04
_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                       61.017
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BCT
_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       1HCB
_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
BCT  C    C    C   0  1  N  N  N  35.254  17.415  -15.974  -0.049  -0.001  0.000  C    BCT  1  
BCT  O1   O1   O   0  1  N  N  N  36.534  17.765  -15.690  -0.385   1.234  0.000  O1   BCT  2  
BCT  O2   O2   O  -1  1  N  N  N  34.302  18.253  -15.729  -0.951  -0.909  0.000  O2   BCT  3  
BCT  O3   O3   O   0  1  N  N  N  34.922  16.196  -16.330   1.251  -0.345  0.000  O3   BCT  4  
BCT  HO3  HO3  H   0  1  N  N  N  34.025  15.951  -16.528   1.933   0.341  0.000  HO3  BCT  5  
#   #
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
BCT  C   O1   DOUB  N  N  1  
BCT  C   O2   SING  N  N  2  
BCT  C   O3   SING  N  N  3  
BCT  O3  HO3  SING  N  N  4  
#   #
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
BCT  SMILES            ACDLabs               10.04  "[O-]C(=O)O"  
BCT  SMILES_CANONICAL  CACTVS                3.341  "OC([O-])=O"  
BCT  SMILES            CACTVS                3.341  "OC([O-])=O"  
BCT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(=O)(O)[O-]"  
BCT  SMILES            "OpenEye OEToolkits"  1.5.0  "C(=O)(O)[O-]"  
BCT  InChI             InChI                 1.03   "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1"  
BCT  InChIKey          InChI                 1.03   BVKZGUZCCUSVTD-UHFFFAOYSA-M  
#   #
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
BCT  "SYSTEMATIC NAME"  ACDLabs               10.04  "hydrogen carbonate"  
BCT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "hydrogen carbonate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BCT  "Create component"   1999-07-08  RCSB  
BCT  "Modify descriptor"  2011-06-04  RCSB  
##
