data_ACE
# 
_chem_comp.id                                    ACE 
_chem_comp.name                                  "ACETYL GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H4 O" 
_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                         ACU 
_chem_comp.formula_weight                        44.053 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ACE 
_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                  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 
ACE C   C   C 0 1 N N N 0.772  -10.072 6.578 -0.133 0.453  0.000  C   ACE 1 
ACE O   O   O 0 1 N N N 1.973  -10.223 6.862 -1.113 -0.252 0.000  O   ACE 2 
ACE CH3 CH3 C 0 1 N N N -0.322 -10.677 7.405 1.241  -0.167 0.000  CH3 ACE 3 
ACE H   H   H 0 1 N N N 0.685  -9.453  5.669 -0.240 1.528  0.000  H   ACE 4 
ACE H1  1H  H 0 1 N N N -1.191 -10.444 7.018 1.360  -0.785 0.890  H1  ACE 5 
ACE H2  2H  H 0 1 N N N -0.269 -10.331 8.320 1.360  -0.785 -0.890 H2  ACE 6 
ACE H3  3H  H 0 1 N N N -0.221 -11.652 7.418 1.995  0.620  0.000  H3  ACE 7 
# 
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 
ACE C   O   DOUB N N 1 
ACE C   CH3 SING N N 2 
ACE C   H   SING N N 3 
ACE CH3 H1  SING N N 4 
ACE CH3 H2  SING N N 5 
ACE CH3 H3  SING N N 6 
# 
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 
ACE SMILES           ACDLabs              10.04 O=CC                         
ACE InChI            InChI                1.02b InChI=1/C2H4O/c1-2-3/h2H,1H3 
ACE InChIKey         InChI                1.02b IKHGUXGNUITLKF-UHFFFAOYAB    
ACE SMILES_CANONICAL CACTVS               3.341 CC=O                         
ACE SMILES           CACTVS               3.341 CC=O                         
ACE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC=O                         
ACE SMILES           "OpenEye OEToolkits" 1.5.0 CC=O                         
# 
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 
ACE "SYSTEMATIC NAME" ACDLabs              10.04 acetaldehyde 
ACE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanal      
# 
