data_VGX
# 
_chem_comp.id                                    VGX 
_chem_comp.name                                  "4-hydroxy-2-oxobutanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-08-03 
_chem_comp.pdbx_modified_date                    2016-09-09 
_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                        118.088 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VGX 
_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        5DQL 
_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 
VGX C01 C1 C 0 1 N N N 18.118 40.296 52.275 2.189  -0.357 0.000  C01 VGX 1  
VGX C02 C2 C 0 1 N N N 18.665 40.577 53.653 0.939  0.526  -0.000 C02 VGX 2  
VGX C03 C3 C 0 1 N N N 18.170 39.419 54.464 -0.291 -0.345 0.000  C03 VGX 3  
VGX C04 C4 C 0 1 N N N 18.899 38.113 54.365 -1.645 0.278  -0.000 C04 VGX 4  
VGX O05 O1 O 0 1 N N N 19.947 37.986 55.060 -2.744 -0.500 0.000  O05 VGX 5  
VGX O06 O2 O 0 1 N N N 18.418 37.235 53.586 -1.757 1.485  -0.000 O06 VGX 6  
VGX O07 O3 O 0 1 N N N 17.178 39.514 55.145 -0.179 -1.548 0.000  O07 VGX 7  
VGX O1  O4 O 0 1 N Y N 16.866 39.150 51.894 3.355  0.469  -0.000 O1  VGX 8  
VGX H1  H1 H 0 1 N N N 17.746 41.264 51.908 2.189  -0.986 0.890  H1  VGX 9  
VGX H2  H2 H 0 1 N N N 18.987 39.986 51.676 2.189  -0.986 -0.890 H2  VGX 10 
VGX H3  H3 H 0 1 N N N 19.764 40.608 53.641 0.938  1.155  0.890  H3  VGX 11 
VGX H4  H4 H 0 1 N N N 18.275 41.528 54.045 0.938  1.155  -0.890 H4  VGX 12 
VGX H5  H5 H 0 1 N N N 20.324 37.127 54.911 -3.600 -0.051 0.000  H5  VGX 13 
VGX H6  H6 H 0 1 N N N 17.055 38.321 52.318 4.187  -0.024 -0.000 H6  VGX 14 
# 
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 
VGX C01 C02 SING N N 1  
VGX O06 C04 DOUB N N 2  
VGX C02 C03 SING N N 3  
VGX C04 C03 SING N N 4  
VGX C04 O05 SING N N 5  
VGX C03 O07 DOUB N N 6  
VGX C01 O1  SING N N 7  
VGX C01 H1  SING N N 8  
VGX C01 H2  SING N N 9  
VGX C02 H3  SING N N 10 
VGX C02 H4  SING N N 11 
VGX O05 H5  SING N N 12 
VGX O1  H6  SING N N 13 
# 
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 
VGX SMILES           ACDLabs              12.01 "C(CC(=O)C(O)=O)O"                                   
VGX InChI            InChI                1.03  "InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)" 
VGX InChIKey         InChI                1.03  PUWWONYMIXRVQF-UHFFFAOYSA-N                          
VGX SMILES_CANONICAL CACTVS               3.385 "OCCC(=O)C(O)=O"                                     
VGX SMILES           CACTVS               3.385 "OCCC(=O)C(O)=O"                                     
VGX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C(CO)C(=O)C(=O)O"                                   
VGX SMILES           "OpenEye OEToolkits" 2.0.5 "C(CO)C(=O)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 
VGX "SYSTEMATIC NAME" ACDLabs              12.01 "4-hydroxy-2-oxobutanoic acid"             
VGX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-oxidanyl-2-oxidanylidene-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VGX "Create component" 2016-08-03 RCSB 
VGX "Initial release"  2016-09-14 RCSB 
#