data_OXL
# 
_chem_comp.id                                    OXL 
_chem_comp.name                                  "OXALATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C2 O4" 
_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                    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                        88.019 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OXL 
_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        1DWK 
_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 
OXL C1 C1 C 0  1 N N N -23.053 -14.579 39.952 0.747  0.000  0.002  C1 OXL 1 
OXL C2 C2 C 0  1 N N N -23.330 -13.308 40.751 -0.747 0.000  0.000  C2 OXL 2 
OXL O1 O1 O 0  1 N N N -23.095 -15.668 40.620 1.385  -1.105 0.001  O1 OXL 3 
OXL O2 O2 O 0  1 N N N -23.166 -12.011 40.608 -1.385 -1.105 -0.002 O2 OXL 4 
OXL O3 O3 O -1 1 N N N -22.878 -14.885 38.709 1.385  1.105  -0.002 O3 OXL 5 
OXL O4 O4 O -1 1 N N N -23.663 -13.539 42.016 -1.385 1.105  0.001  O4 OXL 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 
OXL C1 C2 SING N N 1 
OXL C1 O1 DOUB N N 2 
OXL C1 O3 SING N N 3 
OXL C2 O2 DOUB N N 4 
OXL C2 O4 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 
OXL SMILES           ACDLabs              10.04 "[O-]C(=O)C([O-])=O"                               
OXL SMILES_CANONICAL CACTVS               3.341 "[O-]C(=O)C([O-])=O"                               
OXL SMILES           CACTVS               3.341 "[O-]C(=O)C([O-])=O"                               
OXL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(=O)(C(=O)[O-])[O-]"                             
OXL SMILES           "OpenEye OEToolkits" 1.5.0 "C(=O)(C(=O)[O-])[O-]"                             
OXL InChI            InChI                1.03  "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2" 
OXL InChIKey         InChI                1.03  MUBZPKHOEPUJKR-UHFFFAOYSA-L                        
# 
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 
OXL "SYSTEMATIC NAME" ACDLabs              10.04 ethanedioate 
OXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanedioate 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OXL "Create component"  1999-07-08 RCSB 
OXL "Modify descriptor" 2011-06-04 RCSB 
# 
