data_EEE
# 
_chem_comp.id                                    EEE 
_chem_comp.name                                  "ETHYL ACETATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C4 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        88.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EEE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1A7Y 
_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 
EEE C1  C1  C 0 1 N N N 12.574 17.062 2.419 0.035  0.000  -1.001 C1  EEE 1  
EEE C2  C2  C 0 1 N N N 12.671 18.268 3.185 -0.901 0.000  -2.181 C2  EEE 2  
EEE O1  O1  O 0 1 N N N 11.833 16.849 1.495 1.230  0.000  -1.178 O1  EEE 3  
EEE O2  O2  O 0 1 N N N 13.286 16.102 2.944 -0.457 0.000  0.247  O2  EEE 4  
EEE C3  C3  C 0 1 N N N 13.118 14.754 2.374 0.446  0.000  1.384  C3  EEE 5  
EEE C4  C4  C 0 1 N N N 14.051 14.423 1.431 -0.366 0.000  2.680  C4  EEE 6  
EEE H21 1H2 H 0 1 N N N 13.357 18.465 4.041 -0.322 0.000  -3.104 H21 EEE 7  
EEE H22 2H2 H 0 1 N N N 12.851 19.086 2.449 -1.530 -0.890 -2.146 H22 EEE 8  
EEE H23 3H2 H 0 1 N N N 11.642 18.479 3.559 -1.529 0.890  -2.146 H23 EEE 9  
EEE H31 1H3 H 0 1 N N N 13.093 13.988 3.184 1.074  0.890  1.349  H31 EEE 10 
EEE H32 2H3 H 0 1 N N N 12.088 14.629 1.964 1.074  -0.890 1.349  H32 EEE 11 
EEE H41 1H4 H 0 1 N N N 13.923 13.402 0.999 0.311  0.000  3.534  H41 EEE 12 
EEE H42 2H4 H 0 1 N N N 14.075 15.188 0.620 -0.994 0.890  2.716  H42 EEE 13 
EEE H43 3H4 H 0 1 N N N 15.080 14.547 1.840 -0.994 -0.890 2.716  H43 EEE 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 
EEE C1 C2  SING N N 1  
EEE C1 O1  DOUB N N 2  
EEE C1 O2  SING N N 3  
EEE C2 H21 SING N N 4  
EEE C2 H22 SING N N 5  
EEE C2 H23 SING N N 6  
EEE O2 C3  SING N N 7  
EEE C3 C4  SING N N 8  
EEE C3 H31 SING N N 9  
EEE C3 H32 SING N N 10 
EEE C4 H41 SING N N 11 
EEE C4 H42 SING N N 12 
EEE C4 H43 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 
EEE SMILES           ACDLabs              10.04 O=C(OCC)C                              
EEE InChI            InChI                1.02b InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 
EEE InChIKey         InChI                1.02b XEKOWRVHYACXOJ-UHFFFAOYAD              
EEE SMILES_CANONICAL CACTVS               3.341 CCOC(C)=O                              
EEE SMILES           CACTVS               3.341 CCOC(C)=O                              
EEE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)C                              
EEE SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=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 
EEE "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl acetate"   
EEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl ethanoate" 
# 
