data_GXT
# 
_chem_comp.id                                    GXT 
_chem_comp.name                                  ethanedial 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-16 
_chem_comp.pdbx_modified_date                    2014-03-28 
_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                        58.036 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GXT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4OE7 
_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 
GXT O1 O1 O 0 1 N N N -4.083 52.090 -12.530 -1.700 0.143  -0.000 O1 GXT 1 
GXT C1 C1 C 0 1 N N N -3.792 51.446 -11.550 -0.623 -0.405 -0.000 C1 GXT 2 
GXT C  C  C 0 1 N N N -2.407 51.031 -11.354 0.623  0.405  0.000  C  GXT 3 
GXT O  O  O 0 1 N N N -1.542 51.383 -12.139 1.700  -0.143 -0.000 O  GXT 4 
GXT H1 H1 H 0 1 N N N -4.549 51.180 -10.827 -0.566 -1.484 0.003  H1 GXT 5 
GXT H2 H2 H 0 1 N N N -2.146 50.409 -10.510 0.566  1.484  0.001  H2 GXT 6 
# 
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 
GXT O1 C1 DOUB N N 1 
GXT O  C  DOUB N N 2 
GXT C1 C  SING N N 3 
GXT C1 H1 SING N N 4 
GXT C  H2 SING N N 5 
# 
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 
GXT SMILES           ACDLabs              12.01 O=CC=O                         
GXT InChI            InChI                1.03  InChI=1S/C2H2O2/c3-1-2-4/h1-2H 
GXT InChIKey         InChI                1.03  LEQAOMBKQFMDFZ-UHFFFAOYSA-N    
GXT SMILES_CANONICAL CACTVS               3.385 O=CC=O                         
GXT SMILES           CACTVS               3.385 O=CC=O                         
GXT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(=O)C=O"                     
GXT SMILES           "OpenEye OEToolkits" 1.7.6 "C(=O)C=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 
GXT "SYSTEMATIC NAME" ACDLabs              12.01 ethanedial 
GXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ethanedial 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GXT "Create component" 2014-01-16 RCSB 
GXT "Initial release"  2014-04-02 RCSB 
# 
