data_AC0
# 
_chem_comp.id                                    AC0 
_chem_comp.name                                  1-PHENYLETHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C8 H8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ACETOPHENONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-10 
_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                        120.149 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AC0 
_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        1ZK4 
_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 
AC0 O1  O1  O 0 1 N N N 12.715 7.863 14.074 2.235  -1.180 0.000  O1  AC0 1  
AC0 C7  C7  C 0 1 N N N 13.785 7.756 13.498 1.675  -0.105 0.000  C7  AC0 2  
AC0 C8  C8  C 0 1 N N N 13.765 7.578 11.999 2.484  1.166  -0.001 C8  AC0 3  
AC0 C1  C1  C 0 1 Y N N 15.073 7.804 14.289 0.204  -0.040 0.000  C1  AC0 4  
AC0 C2  C2  C 0 1 Y N N 15.025 7.970 15.673 -0.551 -1.218 0.000  C2  AC0 5  
AC0 C3  C3  C 0 1 Y N N 16.195 8.018 16.430 -1.928 -1.149 0.000  C3  AC0 6  
AC0 C4  C4  C 0 1 Y N N 17.433 7.900 15.807 -2.563 0.081  -0.001 C4  AC0 7  
AC0 C5  C5  C 0 1 Y N N 17.494 7.735 14.427 -1.823 1.250  -0.002 C5  AC0 8  
AC0 C6  C6  C 0 1 Y N N 16.321 7.688 13.676 -0.445 1.198  0.005  C6  AC0 9  
AC0 H81 1H8 H 0 1 N N N 14.743 7.480 11.472 3.546  0.921  -0.001 H81 AC0 10 
AC0 H82 2H8 H 0 1 N N N 13.122 6.703 11.742 2.246  1.748  -0.892 H82 AC0 11 
AC0 H83 3H8 H 0 1 N N N 13.183 8.410 11.539 2.246  1.749  0.888  H83 AC0 12 
AC0 H2  H2  H 0 1 N N N 14.047 8.064 16.176 -0.056 -2.178 0.001  H2  AC0 13 
AC0 H3  H3  H 0 1 N N N 16.141 8.149 17.523 -2.512 -2.057 0.001  H3  AC0 14 
AC0 H4  H4  H 0 1 N N N 18.360 7.937 16.403 -3.642 0.128  -0.002 H4  AC0 15 
AC0 H5  H5  H 0 1 N N N 18.473 7.641 13.927 -2.326 2.206  -0.003 H5  AC0 16 
AC0 H6  H6  H 0 1 N N N 16.381 7.557 12.582 0.131  2.112  0.004  H6  AC0 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 
AC0 O1 C7  DOUB N N 1  
AC0 C7 C8  SING N N 2  
AC0 C7 C1  SING N N 3  
AC0 C8 H81 SING N N 4  
AC0 C8 H82 SING N N 5  
AC0 C8 H83 SING N N 6  
AC0 C1 C2  DOUB Y N 7  
AC0 C1 C6  SING Y N 8  
AC0 C2 C3  SING Y N 9  
AC0 C2 H2  SING N N 10 
AC0 C3 C4  DOUB Y N 11 
AC0 C3 H3  SING N N 12 
AC0 C4 C5  SING Y N 13 
AC0 C4 H4  SING N N 14 
AC0 C5 C6  DOUB Y N 15 
AC0 C5 H5  SING N N 16 
AC0 C6 H6  SING N N 17 
# 
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 
AC0 SMILES           ACDLabs              10.04 O=C(c1ccccc1)C                               
AC0 InChI            InChI                1.02b InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 
AC0 InChIKey         InChI                1.02b KWOLFJPFCHCOCG-UHFFFAOYAT                    
AC0 SMILES_CANONICAL CACTVS               3.341 CC(=O)c1ccccc1                               
AC0 SMILES           CACTVS               3.341 CC(=O)c1ccccc1                               
AC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)c1ccccc1                               
AC0 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)c1ccccc1                               
# 
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 
AC0 "SYSTEMATIC NAME" ACDLabs              10.04 1-phenylethanone 
AC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-phenylethanone 
# 
