data_CHM
# 
_chem_comp.id                                    CHM 
_chem_comp.name                                  1,3-DICHLORO-PROPAN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 Cl2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CHLOROMETYL-KETONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-15 
_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                        126.969 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
CHM C1  C1  C  0 1 N N N ? ? ? -0.952 0.000  -1.305 C1  CHM 1  
CHM C2  C2  C  0 1 N N N ? ? ? -0.199 0.000  0.000  C2  CHM 2  
CHM C3  C3  C  0 1 N N N ? ? ? -0.952 0.000  1.305  C3  CHM 3  
CHM O   O   O  0 1 N N N ? ? ? 1.008  0.000  0.000  O   CHM 4  
CHM CL1 CL1 CL 0 0 N N N ? ? ? 0.218  0.000  -2.675 CL1 CHM 5  
CHM CL3 CL3 CL 0 0 N N N ? ? ? 0.218  0.000  2.675  CL3 CHM 6  
CHM H11 1H1 H  0 1 N N N ? ? ? -1.579 0.890  -1.362 H11 CHM 7  
CHM H12 2H1 H  0 1 N N N ? ? ? -1.579 -0.890 -1.362 H12 CHM 8  
CHM H31 1H3 H  0 1 N N N ? ? ? -1.579 0.890  1.362  H31 CHM 9  
CHM H32 2H3 H  0 1 N N N ? ? ? -1.579 -0.890 1.362  H32 CHM 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 
CHM C1 C2  SING N N 1 
CHM C1 CL1 SING N N 2 
CHM C1 H11 SING N N 3 
CHM C1 H12 SING N N 4 
CHM C2 C3  SING N N 5 
CHM C2 O   DOUB N N 6 
CHM C3 CL3 SING N N 7 
CHM C3 H31 SING N N 8 
CHM C3 H32 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 
CHM SMILES           CACTVS               2.87  ClCC(=O)CCl                          
CHM SMILES_CANONICAL CACTVS               2.87  ClCC(=O)CCl                          
CHM INCHI            InChi                1     InChI=1/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2 
CHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)CCl)Cl                        
CHM SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)CCl)Cl                        
# 
_pdbx_chem_comp_identifier.comp_id           CHM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        1,3-dichloropropan-2-one 
# 
