data_ACN
# 
_chem_comp.id                                    ACN 
_chem_comp.name                                  ACETONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_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                    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                        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        Corina 
_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 0.000  -0.076 0.002  C   ACN 1  
ACN O   O   O 0 1 N N N 5.411 39.032 41.869 -0.000 -1.284 -0.000 O   ACN 2  
ACN C1  C1  C 0 1 N N N 6.754 37.246 42.494 1.305  0.677  -0.000 C1  ACN 3  
ACN C2  C2  C 0 1 N N N 6.122 37.791 40.023 -1.305 0.677  -0.000 C2  ACN 4  
ACN H11 H11 H 0 1 N N N 6.801 37.835 43.422 1.617  0.860  -1.028 H11 ACN 5  
ACN H12 H12 H 0 1 N N N 6.324 36.257 42.710 1.176  1.629  0.515  H12 ACN 6  
ACN H13 H13 H 0 1 N N N 7.768 37.124 42.085 2.066  0.087  0.511  H13 ACN 7  
ACN H21 H21 H 0 1 N N N 5.817 38.704 39.490 -1.622 0.857  1.027  H21 ACN 8  
ACN H22 H22 H 0 1 N N N 7.191 37.603 39.846 -1.173 1.630  -0.512 H22 ACN 9  
ACN H23 H23 H 0 1 N N N 5.534 36.938 39.655 -2.063 0.089  -0.517 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              11.02 "O=C(C)C"                        
ACN SMILES_CANONICAL CACTVS               3.352 "CC(C)=O"                        
ACN SMILES           CACTVS               3.352 "CC(C)=O"                        
ACN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)C"                        
ACN SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=O)C"                        
ACN InChI            InChI                1.03  "InChI=1S/C3H6O/c1-3(2)4/h1-2H3" 
ACN InChIKey         InChI                1.03  CSCPPACGZOOCGX-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 
ACN "SYSTEMATIC NAME" ACDLabs              11.02 propan-2-one 
ACN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 propan-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ACN "Create component"  1999-07-08 EBI  
ACN "Modify descriptor" 2011-06-04 RCSB 
#