data_CA1
# 
_chem_comp.id                                    CA1 
_chem_comp.name                                  "ETHYL PROPIONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        102.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CA1 
_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        ? 
_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 
CA1 CX5  CX5  C 0 1 N N N 305.215 -1.930 -6.160  -2.988 -0.068 0.000  CX5  CA1 1  
CA1 CX6  CX6  C 0 1 N N N 304.494 -1.800 -7.499  -1.696 -0.888 0.001  CX6  CA1 2  
CA1 CX7  CX7  C 0 1 N N N 304.153 -3.142 -8.092  -0.511 0.043  0.000  CX7  CA1 3  
CA1 OX8  OX8  O 0 1 N N N 304.491 -4.176 -7.497  -0.681 1.239  -0.001 OX8  CA1 4  
CA1 OX9  OX9  O 0 1 N N N 303.569 -3.168 -9.203  0.735  -0.457 0.000  OX9  CA1 5  
CA1 CJ1  CJ1  C 0 1 N N N 303.174 -4.483 -9.908  1.877  0.439  0.000  CJ1  CA1 6  
CA1 CJ2  CJ2  C 0 1 N N N 302.438 -4.434 -11.237 3.169  -0.380 0.000  CJ2  CA1 7  
CA1 H1   H1   H 0 1 N N N 304.895 -2.856 -5.660  -3.845 -0.741 0.001  H1   CA1 8  
CA1 HX51 1HX5 H 0 0 N N N 304.968 -1.066 -5.525  -3.019 0.561  0.890  HX51 CA1 9  
CA1 HX52 2HX5 H 0 0 N N N 306.301 -1.961 -6.329  -3.019 0.560  -0.890 HX52 CA1 10 
CA1 H2   H2   H 0 1 N N N 305.166 -1.280 -8.198  -1.664 -1.517 -0.889 H2   CA1 11 
CA1 H3   H3   H 0 1 N N N 303.561 -1.238 -7.342  -1.664 -1.515 0.891  H3   CA1 12 
CA1 H4   H4   H 0 1 N N N 302.446 -4.940 -9.222  1.846  1.069  0.889  H4   CA1 13 
CA1 H5   H5   H 0 1 N N N 304.113 -5.024 -10.097 1.846  1.067  -0.891 H5   CA1 14 
CA1 H6   H6   H 0 1 N N N 302.700 -5.320 -11.834 3.201  -1.008 0.891  H6   CA1 15 
CA1 H7   H7   H 0 1 N N N 302.728 -3.524 -11.783 3.201  -1.010 -0.889 H7   CA1 16 
CA1 H8   H8   H 0 1 N N N 301.353 -4.422 -11.056 4.027  0.293  0.000  H8   CA1 17 
# 
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 
CA1 CX5 CX6  SING N N 1  
CA1 CX5 H1   SING N N 2  
CA1 CX5 HX51 SING N N 3  
CA1 CX5 HX52 SING N N 4  
CA1 CX6 CX7  SING N N 5  
CA1 CX6 H2   SING N N 6  
CA1 CX6 H3   SING N N 7  
CA1 CX7 OX8  DOUB N N 8  
CA1 CX7 OX9  SING N N 9  
CA1 OX9 CJ1  SING N N 10 
CA1 CJ1 CJ2  SING N N 11 
CA1 CJ1 H4   SING N N 12 
CA1 CJ1 H5   SING N N 13 
CA1 CJ2 H6   SING N N 14 
CA1 CJ2 H7   SING N N 15 
CA1 CJ2 H8   SING N N 16 
# 
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 
CA1 SMILES           ACDLabs              10.04 "O=C(OCC)CC"                                   
CA1 SMILES_CANONICAL CACTVS               3.341 "CCOC(=O)CC"                                   
CA1 SMILES           CACTVS               3.341 "CCOC(=O)CC"                                   
CA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(=O)OCC"                                   
CA1 SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(=O)OCC"                                   
CA1 InChI            InChI                1.03  "InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3" 
CA1 InChIKey         InChI                1.03  FKRCODPIKNYEAC-UHFFFAOYSA-N                    
# 
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 
CA1 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl propanoate" 
CA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CA1 "Create component"  2005-09-14 RCSB 
CA1 "Modify descriptor" 2011-06-04 RCSB 
# 
