data_CO2
# 
_chem_comp.id                                    CO2 
_chem_comp.name                                  "CARBON DIOXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        44.010 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CO2 
_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        1KRC 
_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 
CO2 C  C  C 0 1 N N N 66.055 104.778 70.009 0.000 0.000 0.000  C  CO2 1 
CO2 O1 O1 O 0 1 N N N 65.767 105.979 70.155 0.000 0.000 -1.208 O1 CO2 2 
CO2 O2 O2 O 0 1 N N N 67.087 104.292 70.526 0.000 0.000 1.208  O2 CO2 3 
# 
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 
CO2 C O1 DOUB N N 1 
CO2 C O2 DOUB N N 2 
# 
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 
CO2 SMILES           ACDLabs              10.04 O=C=O                     
CO2 InChI            InChI                1.02b InChI=1/CO2/c2-1-3        
CO2 InChIKey         InChI                1.02b CURLTUGMZLYLDI-UHFFFAOYAO 
CO2 SMILES_CANONICAL CACTVS               3.341 O=C=O                     
CO2 SMILES           CACTVS               3.341 O=C=O                     
CO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=O)=O                   
CO2 SMILES           "OpenEye OEToolkits" 1.5.0 C(=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 
CO2 "SYSTEMATIC NAME" ACDLabs              10.04 dioxomethane     
CO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "carbon dioxide" 
# 
