data_ACU
# 
_chem_comp.id                                    ACU 
_chem_comp.name                                  ACETALDEHYDE 
_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                     2004-06-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ACE 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        44.053 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ACU 
_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 
ACU CA  CA  C 0 1 N N N 3.599 -1.231 1.976 1.241  -0.167 0.000  CA  ACU 1 
ACU C   C   C 0 1 N N N 3.342 -2.692 1.727 -0.133 0.453  0.000  C   ACU 2 
ACU O   O   O 0 1 N N N 4.275 -3.479 1.733 -1.113 -0.252 0.000  O   ACU 3 
ACU HA  HA  H 0 1 N N N 2.776 -0.637 1.551 1.360  -0.785 0.890  HA  ACU 4 
ACU HA1 HA1 H 0 1 N N N 4.547 -0.939 1.500 1.360  -0.785 -0.890 HA1 ACU 5 
ACU HA2 HA2 H 0 1 N N N 3.662 -1.049 3.059 1.995  0.620  0.000  HA2 ACU 6 
ACU H   H   H 0 1 N N N 2.337 -3.043 1.544 -0.240 1.528  0.000  H   ACU 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 
ACU CA C   SING N N 1 
ACU CA HA  SING N N 2 
ACU CA HA1 SING N N 3 
ACU CA HA2 SING N N 4 
ACU C  O   DOUB N N 5 
ACU C  H   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 
ACU SMILES           ACDLabs              10.04 O=CC                         
ACU InChI            InChI                1.02b InChI=1/C2H4O/c1-2-3/h2H,1H3 
ACU InChIKey         InChI                1.02b IKHGUXGNUITLKF-UHFFFAOYAB    
ACU SMILES_CANONICAL CACTVS               3.341 CC=O                         
ACU SMILES           CACTVS               3.341 CC=O                         
ACU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC=O                         
ACU 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 
ACU "SYSTEMATIC NAME" ACDLabs              10.04 acetaldehyde 
ACU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanal      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ACU "Create component" 2004-06-10 RCSB 
# 
