data_CLX
# 
_chem_comp.id                                    CLX 
_chem_comp.name                                  TRI-CHLORO-ACETALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H Cl3 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                        147.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CLX 
_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        4YAS 
_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 
CLX C1  C1  C  0 1 N N N 13.725 51.407 17.846 0.000  0.115  -0.052 C1  CLX 1 
CLX C   C   C  0 1 N N N 14.889 50.480 17.378 -0.000 1.375  0.775  C   CLX 2 
CLX O   O   O  0 1 N N N 15.482 50.907 16.145 -0.000 1.305  1.980  O   CLX 3 
CLX CL1 CL1 CL 0 0 N N N 12.736 50.656 19.161 -1.472 0.079  -1.092 CL1 CLX 4 
CLX CL2 CL2 CL 0 0 N N N 14.414 52.889 18.542 0.000  -1.320 1.038  CL2 CLX 5 
CLX CL3 CL3 CL 0 0 N N N 12.695 51.883 16.457 1.472  0.079  -1.092 CL3 CLX 6 
CLX H   H   H  0 1 N N N 15.269 49.578 17.887 -0.000 2.339  0.289  H   CLX 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 
CLX C1 C   SING N N 1 
CLX C1 CL1 SING N N 2 
CLX C1 CL2 SING N N 3 
CLX C1 CL3 SING N N 4 
CLX C  O   DOUB N N 5 
CLX 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 
CLX SMILES           ACDLabs              10.04 ClC(Cl)(Cl)C=O                   
CLX InChI            InChI                1.02b InChI=1/C2HCl3O/c3-2(4,5)1-6/h1H 
CLX InChIKey         InChI                1.02b HFFLGKNGCAIQMO-UHFFFAOYAC        
CLX SMILES_CANONICAL CACTVS               3.341 ClC(Cl)(Cl)C=O                   
CLX SMILES           CACTVS               3.341 ClC(Cl)(Cl)C=O                   
CLX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=O)C(Cl)(Cl)Cl                 
CLX SMILES           "OpenEye OEToolkits" 1.5.0 C(=O)C(Cl)(Cl)Cl                 
# 
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 
CLX "SYSTEMATIC NAME" ACDLabs              10.04 trichloroacetaldehyde  
CLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,2,2-trichloroethanal 
# 
