data_BKQ
# 
_chem_comp.id                                    BKQ 
_chem_comp.name                                  "ethyl levulinate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-10 
_chem_comp.pdbx_modified_date                    2018-10-26 
_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                        144.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BKQ 
_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        6EOH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BKQ CAA C1  C 0 1 N N N 10.015 -6.655 18.540 4.473  0.659  0.000  CAA BKQ 1  
BKQ CAE C2  C 0 1 N N N 9.715  -5.682 17.512 3.283  -0.303 -0.000 CAE BKQ 2  
BKQ OAH O1  O 0 1 N N N 8.317  -5.366 17.555 2.046  0.458  0.000  OAH BKQ 3  
BKQ CAJ C3  C 0 1 N N N 8.471  -4.190 16.836 0.901  -0.242 -0.000 CAJ BKQ 4  
BKQ OAD O2  O 0 1 N N N 9.181  -4.106 15.813 0.931  -1.450 -0.000 OAD BKQ 5  
BKQ CAG C4  C 0 1 N N N 7.782  -2.976 17.439 -0.423 0.479  0.000  CAG BKQ 6  
BKQ CAF C5  C 0 1 N N N 6.890  -2.673 16.250 -1.561 -0.543 -0.000 CAF BKQ 7  
BKQ CAI C6  C 0 1 N N N 5.593  -2.110 16.749 -2.884 0.178  0.000  CAI BKQ 8  
BKQ OAC O3  O 0 1 N N N 4.784  -2.816 17.337 -2.914 1.385  0.000  OAC BKQ 9  
BKQ CAB C7  C 0 1 N N N 5.413  -0.647 16.505 -4.170 -0.608 -0.000 CAB BKQ 10 
BKQ H1  H1  H 0 1 N N N 11.087 -6.901 18.511 4.433  1.287  0.890  H1  BKQ 11 
BKQ H2  H2  H 0 1 N N N 9.761  -6.237 19.525 5.402  0.088  0.000  H2  BKQ 12 
BKQ H3  H3  H 0 1 N N N 9.425  -7.567 18.365 4.433  1.287  -0.890 H3  BKQ 13 
BKQ H4  H4  H 0 1 N N N 9.968  -6.099 16.526 3.324  -0.931 -0.890 H4  BKQ 14 
BKQ H5  H5  H 0 1 N N N 10.304 -4.769 17.686 3.324  -0.931 0.890  H5  BKQ 15 
BKQ H6  H6  H 0 1 N N N 8.484  -2.158 17.660 -0.496 1.104  0.890  H6  BKQ 16 
BKQ H7  H7  H 0 1 N N N 7.209  -3.222 18.345 -0.496 1.104  -0.890 H7  BKQ 17 
BKQ H8  H8  H 0 1 N N N 6.699  -3.598 15.686 -1.487 -1.168 -0.890 H8  BKQ 18 
BKQ H9  H9  H 0 1 N N N 7.384  -1.940 15.595 -1.487 -1.168 0.890  H9  BKQ 19 
BKQ H10 H10 H 0 1 N N N 4.454  -0.319 16.932 -3.944 -1.674 -0.000 H10 BKQ 20 
BKQ H11 H11 H 0 1 N N N 6.235  -0.092 16.980 -4.748 -0.359 0.890  H11 BKQ 21 
BKQ H12 H12 H 0 1 N N N 5.417  -0.453 15.422 -4.748 -0.359 -0.890 H12 BKQ 22 
# 
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 
BKQ OAD CAJ DOUB N N 1  
BKQ CAF CAI SING N N 2  
BKQ CAF CAG SING N N 3  
BKQ CAB CAI SING N N 4  
BKQ CAI OAC DOUB N N 5  
BKQ CAJ CAG SING N N 6  
BKQ CAJ OAH SING N N 7  
BKQ CAE OAH SING N N 8  
BKQ CAE CAA SING N N 9  
BKQ CAA H1  SING N N 10 
BKQ CAA H2  SING N N 11 
BKQ CAA H3  SING N N 12 
BKQ CAE H4  SING N N 13 
BKQ CAE H5  SING N N 14 
BKQ CAG H6  SING N N 15 
BKQ CAG H7  SING N N 16 
BKQ CAF H8  SING N N 17 
BKQ CAF H9  SING N N 18 
BKQ CAB H10 SING N N 19 
BKQ CAB H11 SING N N 20 
BKQ CAB H12 SING N N 21 
# 
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 
BKQ InChI            InChI                1.03  "InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3" 
BKQ InChIKey         InChI                1.03  GMEONFUTDYJSNV-UHFFFAOYSA-N                           
BKQ SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)CCC(C)=O"                                    
BKQ SMILES           CACTVS               3.385 "CCOC(=O)CCC(C)=O"                                    
BKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CCC(=O)C"                                    
BKQ SMILES           "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CCC(=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 
BKQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 4-oxidanylidenepentanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BKQ "Create component" 2017-10-10 EBI  
BKQ "Initial release"  2018-10-31 RCSB 
#