data_DO4
# 
_chem_comp.id                                    DO4 
_chem_comp.name                                  "2,5-DIOXOPENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        130.099 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DO4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
DO4 O3  O3  O 0 1 N N N 4.881  6.139 40.577 -3.890 -0.191 0.479  O3  DO4 1  
DO4 C5  C5  C 0 1 N N N 5.481  5.598 39.670 -2.998 -0.348 -0.319 C5  DO4 2  
DO4 C4  C4  C 0 1 N N N 6.064  6.441 38.566 -1.739 0.473  -0.215 C4  DO4 3  
DO4 C3  C3  C 0 1 N N N 7.502  6.813 38.913 -0.527 -0.458 -0.146 C3  DO4 4  
DO4 C2  C2  C 0 1 N N N 8.074  7.672 37.807 0.732  0.364  -0.041 C2  DO4 5  
DO4 O5  O5  O 0 1 N N N 7.424  7.906 36.794 0.666  1.570  -0.023 O5  DO4 6  
DO4 C1  C1  C 0 1 N N N 9.414  8.246 37.915 2.059  -0.311 0.041  C1  DO4 7  
DO4 O1  O1  O 0 1 N N N 10.119 8.024 38.928 2.125  -1.522 0.023  O1  DO4 8  
DO4 O2  O2  O 0 1 N N N 9.815  8.948 36.953 3.183  0.423  0.135  O2  DO4 9  
DO4 H5  H5  H 0 1 N N N 5.595  4.524 39.655 -3.100 -1.081 -1.106 H5  DO4 10 
DO4 H41 1H4 H 0 1 N N N 6.050  5.872 37.625 -1.652 1.119  -1.089 H41 DO4 11 
DO4 H42 2H4 H 0 1 N N N 5.467  7.357 38.451 -1.779 1.086  0.686  H42 DO4 12 
DO4 H31 1H3 H 0 1 N N N 7.520  7.372 39.860 -0.613 -1.103 0.728  H31 DO4 13 
DO4 H32 2H3 H 0 1 N N N 8.105  5.899 39.020 -0.487 -1.070 -1.047 H32 DO4 14 
DO4 HO2 HO2 H 0 1 N N N 10.696 9.256 37.131 4.019  -0.060 0.185  HO2 DO4 15 
# 
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 
DO4 O3 C5  DOUB N N 1  
DO4 C5 C4  SING N N 2  
DO4 C5 H5  SING N N 3  
DO4 C4 C3  SING N N 4  
DO4 C4 H41 SING N N 5  
DO4 C4 H42 SING N N 6  
DO4 C3 C2  SING N N 7  
DO4 C3 H31 SING N N 8  
DO4 C3 H32 SING N N 9  
DO4 C2 O5  DOUB N N 10 
DO4 C2 C1  SING N N 11 
DO4 C1 O1  DOUB N N 12 
DO4 C1 O2  SING N N 13 
DO4 O2 HO2 SING N N 14 
# 
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 
DO4 SMILES           ACDLabs              10.04 O=CCCC(=O)C(=O)O                                          
DO4 InChI            InChI                1.02b InChI=1/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/f/h8H 
DO4 InChIKey         InChI                1.02b VHKNBDIQDAXGBL-FZOZFQFYCD                                 
DO4 SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)CCC=O                                          
DO4 SMILES           CACTVS               3.341 OC(=O)C(=O)CCC=O                                          
DO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)C(=O)O)C=O                                        
DO4 SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)C(=O)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 
DO4 "SYSTEMATIC NAME" ACDLabs              10.04 "2,5-dioxopentanoic acid" 
DO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,5-dioxopentanoic acid" 
# 
