data_9X7
# 
_chem_comp.id                                    9X7 
_chem_comp.name                                  "ethyl 2-oxopropanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-21 
_chem_comp.pdbx_modified_date                    2018-11-09 
_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                        116.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9X7 
_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        5W5T 
_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 
9X7 C1 C1 C 0 1 N N N -31.618 -19.348 -9.488  3.317  0.552  0.000  C1 9X7 1  
9X7 C2 C2 C 0 1 N N N -31.902 -18.105 -10.313 2.129  -0.413 -0.000 C2 9X7 2  
9X7 O1 O1 O 0 1 N N N -30.704 -17.367 -10.554 0.890  0.345  0.000  O1 9X7 3  
9X7 C3 C3 C 0 1 N N N -30.529 -16.020 -10.043 -0.257 -0.359 -0.000 C3 9X7 4  
9X7 C4 C4 C 0 1 N N N -31.322 -14.924 -10.596 -1.567 0.351  0.000  C4 9X7 5  
9X7 C5 C5 C 0 1 N N N -31.000 -13.513 -10.209 -2.852 -0.437 -0.000 C5 9X7 6  
9X7 O3 O2 O 0 1 N N N -32.224 -15.183 -11.372 -1.600 1.559  0.000  O3 9X7 7  
9X7 O2 O3 O 0 1 N N N -29.701 -15.830 -9.167  -0.224 -1.571 -0.000 O2 9X7 8  
9X7 H1 H1 H 0 1 N N N -32.556 -19.897 -9.317  3.275  1.180  0.890  H1 9X7 9  
9X7 H2 H2 H 0 1 N N N -30.909 -19.992 -10.028 4.247  -0.017 0.000  H2 9X7 10 
9X7 H3 H3 H 0 1 N N N -31.183 -19.055 -8.521  3.275  1.180  -0.890 H3 9X7 11 
9X7 H4 H4 H 0 1 N N N -32.614 -17.467 -9.769  2.171  -1.041 -0.890 H4 9X7 12 
9X7 H5 H5 H 0 1 N N N -32.340 -18.405 -11.276 2.171  -1.041 0.890  H5 9X7 13 
9X7 H6 H6 H 0 1 N N N -31.686 -12.825 -10.725 -3.161 -0.627 1.028  H6 9X7 14 
9X7 H7 H7 H 0 1 N N N -31.114 -13.396 -9.121  -3.627 0.131  -0.514 H7 9X7 15 
9X7 H8 H8 H 0 1 N N N -29.964 -13.282 -10.496 -2.696 -1.386 -0.514 H8 9X7 16 
# 
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 
9X7 O3 C4 DOUB N N 1  
9X7 C4 C5 SING N N 2  
9X7 C4 C3 SING N N 3  
9X7 O1 C2 SING N N 4  
9X7 O1 C3 SING N N 5  
9X7 C2 C1 SING N N 6  
9X7 C3 O2 DOUB N N 7  
9X7 C1 H1 SING N N 8  
9X7 C1 H2 SING N N 9  
9X7 C1 H3 SING N N 10 
9X7 C2 H4 SING N N 11 
9X7 C2 H5 SING N N 12 
9X7 C5 H6 SING N N 13 
9X7 C5 H7 SING N N 14 
9X7 C5 H8 SING N N 15 
# 
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 
9X7 SMILES           ACDLabs              12.01 "CCOC(=O)C(C)=O"                              
9X7 InChI            InChI                1.03  "InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3" 
9X7 InChIKey         InChI                1.03  XXRCUYVCPSWGCC-UHFFFAOYSA-N                   
9X7 SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)C(C)=O"                              
9X7 SMILES           CACTVS               3.385 "CCOC(=O)C(C)=O"                              
9X7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C(=O)C"                              
9X7 SMILES           "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C(=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 
9X7 "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl 2-oxopropanoate"           
9X7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-oxidanylidenepropanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9X7 "Create component" 2017-06-21 RCSB 
9X7 "Initial release"  2018-11-14 RCSB 
#