data_EAC
# 
_chem_comp.id                                    EAC 
_chem_comp.name                                  "ethyl 3-oxobutanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-10 
_chem_comp.pdbx_modified_date                    2012-08-17 
_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                        130.142 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EAC 
_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        4GBG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
EAC C4  C4  C 0 1 N N N 15.732 -42.158 1.385  3.945  0.409  -0.000 C4  EAC 1  
EAC C9  C9  C 0 1 N N N 16.276 -40.906 0.647  2.630  -0.374 -0.000 C9  EAC 2  
EAC O5  O5  O 0 1 N N N 17.244 -41.175 -0.439 1.514  0.555  -0.000 O5  EAC 3  
EAC C10 C10 C 0 1 N N N 17.446 -40.383 -1.738 0.280  0.026  -0.000 C10 EAC 4  
EAC O6  O6  O 0 1 N N N 16.491 -39.790 -2.310 0.138  -1.174 -0.000 O6  EAC 5  
EAC C13 C13 C 0 1 N N N 20.148 -38.118 -3.091 -3.531 0.757  0.000  C13 EAC 6  
EAC C14 C14 C 0 1 N N N 19.183 -39.245 -3.453 -2.180 0.090  0.000  C14 EAC 7  
EAC O8  O8  O 0 1 N N N 18.664 -39.300 -4.583 -2.101 -1.115 0.000  O8  EAC 8  
EAC C15 C15 C 0 1 N N N 18.887 -40.334 -2.387 -0.927 0.928  0.000  C15 EAC 9  
EAC H1  H1  H 0 1 N N N 15.025 -41.845 2.167  3.994  1.036  -0.890 H1  EAC 10 
EAC H2  H2  H 0 1 N N N 15.217 -42.812 0.666  3.994  1.036  0.890  H2  EAC 11 
EAC H3  H3  H 0 1 N N N 16.569 -42.705 1.844  4.782  -0.289 -0.000 H3  EAC 12 
EAC H4  H4  H 0 1 N N N 16.771 -40.263 1.390  2.580  -1.001 -0.890 H4  EAC 13 
EAC H5  H5  H 0 1 N N N 15.419 -40.371 0.212  2.580  -1.001 0.890  H5  EAC 14 
EAC H6  H6  H 0 1 N N N 20.267 -37.445 -3.953 -3.403 1.839  0.000  H6  EAC 15 
EAC H7  H7  H 0 1 N N N 19.747 -37.552 -2.237 -4.084 0.456  -0.890 H7  EAC 16 
EAC H8  H8  H 0 1 N N N 21.125 -38.545 -2.822 -4.084 0.456  0.890  H8  EAC 17 
EAC H9  H9  H 0 1 N N N 19.062 -41.310 -2.863 -0.910 1.557  0.890  H9  EAC 18 
EAC H10 H10 H 0 1 N N N 19.607 -40.191 -1.568 -0.910 1.557  -0.890 H10 EAC 19 
# 
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 
EAC O8  C14 DOUB N N 1  
EAC C14 C13 SING N N 2  
EAC C14 C15 SING N N 3  
EAC C15 C10 SING N N 4  
EAC O6  C10 DOUB N N 5  
EAC C10 O5  SING N N 6  
EAC O5  C9  SING N N 7  
EAC C9  C4  SING N N 8  
EAC C4  H1  SING N N 9  
EAC C4  H2  SING N N 10 
EAC C4  H3  SING N N 11 
EAC C9  H4  SING N N 12 
EAC C9  H5  SING N N 13 
EAC C13 H6  SING N N 14 
EAC C13 H7  SING N N 15 
EAC C13 H8  SING N N 16 
EAC C15 H9  SING N N 17 
EAC C15 H10 SING N N 18 
# 
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 
EAC SMILES           ACDLabs              12.01 "O=C(C)CC(=O)OCC"                                  
EAC InChI            InChI                1.03  "InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3" 
EAC InChIKey         InChI                1.03  XYIBRDXRRQCHLP-UHFFFAOYSA-N                        
EAC SMILES_CANONICAL CACTVS               3.370 "CCOC(=O)CC(C)=O"                                  
EAC SMILES           CACTVS               3.370 "CCOC(=O)CC(C)=O"                                  
EAC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CC(=O)C"                                  
EAC SMILES           "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CC(=O)C"                                  
# 
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 
EAC "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl 3-oxobutanoate"           
EAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 3-oxidanylidenebutanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EAC "Create component" 2012-08-10 PDBJ 
#