data_8JZ
# 
_chem_comp.id                                    8JZ 
_chem_comp.name                                  "butyl acetate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-27 
_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                        116.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8JZ 
_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        3HJV 
_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 
8JZ OAC  OAC  O 0 1 N N N 44.582 63.828 17.984 2.215  -1.227 -0.000 OAC  8JZ 1  
8JZ CAH  CAH  C 0 1 N N N 45.005 62.958 17.253 2.101  -0.024 0.002  CAH  8JZ 2  
8JZ CAB  CAB  C 0 1 N N N 46.443 62.972 16.866 3.329  0.849  -0.002 CAB  8JZ 3  
8JZ OAG  OAG  O 0 1 N N N 44.093 61.916 16.776 0.881  0.534  0.002  OAG  8JZ 4  
8JZ CAF  CAF  C 0 1 N N N 44.538 60.747 16.092 -0.257 -0.368 0.000  CAF  8JZ 5  
8JZ CAE  CAE  C 0 1 N N N 44.051 60.741 14.639 -1.553 0.446  0.001  CAE  8JZ 6  
8JZ CAD  CAD  C 0 1 N N N 45.074 60.138 13.671 -2.752 -0.504 -0.001 CAD  8JZ 7  
8JZ CAA  CAA  C 0 1 N N N 44.947 58.633 13.516 -4.048 0.309  -0.001 CAA  8JZ 8  
8JZ HAB  HAB  H 0 1 N N N 46.528 62.975 15.769 4.221  0.221  -0.007 HAB  8JZ 9  
8JZ HABA HABA H 0 0 N N N 46.924 63.874 17.274 3.324  1.479  -0.892 HABA 8JZ 10 
8JZ HABB HABB H 0 0 N N N 46.940 62.077 17.269 3.332  1.477  0.888  HABB 8JZ 11 
8JZ HAF  HAF  H 0 1 N N N 45.638 60.725 16.100 -0.222 -0.995 -0.891 HAF  8JZ 12 
8JZ HAFA HAFA H 0 0 N N N 44.128 59.864 16.603 -0.223 -0.998 0.889  HAFA 8JZ 13 
8JZ HAE  HAE  H 0 1 N N N 43.129 60.144 14.585 -1.588 1.073  0.892  HAE  8JZ 14 
8JZ HAEA HAEA H 0 0 N N N 43.886 61.786 14.339 -1.587 1.076  -0.888 HAEA 8JZ 15 
8JZ HAD  HAD  H 0 1 N N N 44.924 60.598 12.683 -2.717 -1.131 -0.892 HAD  8JZ 16 
8JZ HADA HADA H 0 0 N N N 46.073 60.340 14.085 -2.718 -1.134 0.888  HADA 8JZ 17 
8JZ HAA  HAA  H 0 1 N N N 44.916 58.375 12.447 -4.082 0.939  -0.890 HAA  8JZ 18 
8JZ HAAA HAAA H 0 0 N N N 45.811 58.142 13.987 -4.902 -0.368 -0.002 HAAA 8JZ 19 
8JZ HAAB HAAB H 0 0 N N N 44.021 58.291 14.002 -4.083 0.936  0.891  HAAB 8JZ 20 
# 
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 
8JZ OAC CAH  DOUB N N 1  
8JZ CAH CAB  SING N N 2  
8JZ CAH OAG  SING N N 3  
8JZ OAG CAF  SING N N 4  
8JZ CAF CAE  SING N N 5  
8JZ CAE CAD  SING N N 6  
8JZ CAD CAA  SING N N 7  
8JZ CAB HAB  SING N N 8  
8JZ CAB HABA SING N N 9  
8JZ CAB HABB SING N N 10 
8JZ CAF HAF  SING N N 11 
8JZ CAF HAFA SING N N 12 
8JZ CAE HAE  SING N N 13 
8JZ CAE HAEA SING N N 14 
8JZ CAD HAD  SING N N 15 
8JZ CAD HADA SING N N 16 
8JZ CAA HAA  SING N N 17 
8JZ CAA HAAA SING N N 18 
8JZ CAA HAAB SING N N 19 
# 
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 
8JZ SMILES           ACDLabs              10.04 "O=C(OCCCC)C"                                    
8JZ SMILES_CANONICAL CACTVS               3.341 "CCCCOC(C)=O"                                    
8JZ SMILES           CACTVS               3.341 "CCCCOC(C)=O"                                    
8JZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCOC(=O)C"                                    
8JZ SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCOC(=O)C"                                    
8JZ InChI            InChI                1.03  "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" 
8JZ InChIKey         InChI                1.03  DKPFZGUDAPQIHT-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 
8JZ "SYSTEMATIC NAME" ACDLabs              10.04 "butyl acetate"   
8JZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "butyl ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8JZ "Create component"  2009-05-27 RCSB 
8JZ "Modify descriptor" 2011-06-04 RCSB 
#