data_TF4
# 
_chem_comp.id                                    TF4 
_chem_comp.name                                  "DICHLORO-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H2 Cl2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-08 
_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                        128.942 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TF4 
_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                  PDBJ 
# 
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 
TF4 C1  C1  C  0 1 N N N 57.141 44.602 80.955 -0.182 -0.094 -0.541 C1  TF4 1 
TF4 C   C   C  0 1 N N N 55.617 44.506 80.799 1.135  0.465  -0.068 C   TF4 2 
TF4 O   O   O  0 1 N N N 55.078 43.846 79.824 1.175  1.548  0.466  O   TF4 3 
TF4 CL1 CL1 CL 0 0 N N N 57.642 45.451 82.420 -0.441 -1.722 0.189  CL1 TF4 4 
TF4 CL2 CL2 CL 0 0 N N N 57.851 45.269 79.496 -1.518 1.008  -0.040 CL2 TF4 5 
TF4 O2  O2  O  0 1 N N N 54.853 45.121 81.837 2.264  -0.240 -0.240 O2  TF4 6 
TF4 H1  H1  H  0 1 N N N 57.530 43.582 81.087 -0.171 -0.181 -1.628 H1  TF4 7 
TF4 H2  H2  H  0 1 N N N 53.928 44.964 81.686 3.109  0.119  0.063  H2  TF4 8 
# 
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 
TF4 C1 C   SING N N 1 
TF4 C1 CL1 SING N N 2 
TF4 C1 CL2 SING N N 3 
TF4 C1 H1  SING N N 4 
TF4 C  O   DOUB N N 5 
TF4 C  O2  SING N N 6 
TF4 O2 H2  SING N N 7 
# 
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 
TF4 SMILES           ACDLabs              10.04 ClC(Cl)C(=O)O                                    
TF4 InChI            InChI                1.02b InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H 
TF4 InChIKey         InChI                1.02b JXTHNDFMNIQAHM-JSWHHWTPCR                        
TF4 SMILES_CANONICAL CACTVS               3.341 OC(=O)C(Cl)Cl                                    
TF4 SMILES           CACTVS               3.341 OC(=O)C(Cl)Cl                                    
TF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)(Cl)Cl                                  
TF4 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)O)(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 
TF4 "SYSTEMATIC NAME" ACDLabs              10.04 "dichloroacetic acid"       
TF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,2-dichloroethanoic acid" 
# 
