data_ACN
# 
_chem_comp.id                                    ACN 
_chem_comp.name                                  ACETONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C3 H6 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                         ? 
_chem_comp.formula_weight                        58.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ACN 
_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        1A2Q 
_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 
ACN C   C   C 0 1 N N N 5.884 37.965 41.481 0.076  0.000  0.000  C   ACN 1  
ACN O   O   O 0 1 N N N 5.411 39.032 41.869 1.283  0.000  0.000  O   ACN 2  
ACN C1  C1  C 0 1 N N N 6.754 37.246 42.494 -0.677 0.000  1.305  C1  ACN 3  
ACN C2  C2  C 0 1 N N N 6.122 37.791 40.023 -0.677 0.000  -1.305 C2  ACN 4  
ACN H11 1H1 H 0 1 N N N 7.182 36.278 42.142 0.031  0.000  2.133  H11 ACN 5  
ACN H12 2H1 H 0 1 N N N 7.566 37.920 42.851 -1.303 0.890  1.362  H12 ACN 6  
ACN H13 3H1 H 0 1 N N N 6.193 37.095 43.446 -1.303 -0.890 1.362  H13 ACN 7  
ACN H21 1H2 H 0 1 N N N 6.550 36.823 39.671 0.031  0.000  -2.133 H21 ACN 8  
ACN H22 2H2 H 0 1 N N N 5.173 37.990 39.472 -1.303 -0.890 -1.362 H22 ACN 9  
ACN H23 3H2 H 0 1 N N N 6.761 38.627 39.655 -1.303 0.890  -1.362 H23 ACN 10 
# 
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 
ACN C  O   DOUB N N 1 
ACN C  C1  SING N N 2 
ACN C  C2  SING N N 3 
ACN C1 H11 SING N N 4 
ACN C1 H12 SING N N 5 
ACN C1 H13 SING N N 6 
ACN C2 H21 SING N N 7 
ACN C2 H22 SING N N 8 
ACN C2 H23 SING N N 9 
# 
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 
ACN SMILES           ACDLabs              10.04 O=C(C)C                       
ACN InChI            InChI                1.02b InChI=1/C3H6O/c1-3(2)4/h1-2H3 
ACN InChIKey         InChI                1.02b CSCPPACGZOOCGX-UHFFFAOYAF     
ACN SMILES_CANONICAL CACTVS               3.341 CC(C)=O                       
ACN SMILES           CACTVS               3.341 CC(C)=O                       
ACN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)C                       
ACN SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)C                       
# 
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 
ACN "SYSTEMATIC NAME" ACDLabs              10.04 propan-2-one 
ACN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propan-2-one 
# 
