data_HLT
# 
_chem_comp.id                                    HLT 
_chem_comp.name                                  2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H Br Cl F3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-29 
_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                        197.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HLT 
_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        1E7B 
_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 
HLT F1  F1  F  0 1 N N N -0.526 -23.212 -4.320 0.175  -0.429 -2.532 F1  HLT 1 
HLT C2  C2  C  0 1 N N N -0.274 -21.913 -4.155 0.592  -0.012 -1.263 C2  HLT 2 
HLT F2  F2  F  0 1 N N N -1.425 -21.238 -4.065 1.895  -0.464 -1.028 F2  HLT 3 
HLT F3  F3  F  0 1 N N N 0.448  -21.735 -3.043 0.566  1.385  -1.200 F3  HLT 4 
HLT C1  C1  C  0 1 N N R 0.503  -21.416 -5.343 -0.346 -0.589 -0.202 C1  HLT 5 
HLT BR  BR  BR 0 0 N N N 2.266  -22.041 -5.214 0.238  -0.002 1.580  BR  HLT 6 
HLT CL  CL  CL 0 0 N N N -0.224 -22.075 -6.781 -2.025 -0.005 -0.505 CL  HLT 7 
HLT HC1 HC1 H  0 1 N N N 0.496  -20.301 -5.377 -0.326 -1.677 -0.252 HC1 HLT 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 
HLT F1 C2  SING N N 1 
HLT C2 F2  SING N N 2 
HLT C2 F3  SING N N 3 
HLT C2 C1  SING N N 4 
HLT C1 BR  SING N N 5 
HLT C1 CL  SING N N 6 
HLT C1 HC1 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 
HLT SMILES           ACDLabs              10.04 "BrC(Cl)C(F)(F)F"                                 
HLT SMILES_CANONICAL CACTVS               3.341 "FC(F)(F)[C@H](Cl)Br"                             
HLT SMILES           CACTVS               3.341 "FC(F)(F)[CH](Cl)Br"                              
HLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H](C(F)(F)F)(Cl)Br"                          
HLT SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(F)(F)F)(Cl)Br"                               
HLT InChI            InChI                1.03  "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1" 
HLT InChIKey         InChI                1.03  BCQZXOMGPXTTIC-SFOWXEAESA-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 
HLT "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-bromo-2-chloro-1,1,1-trifluoroethane"  
HLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HLT "Create component"  2000-08-29 EBI  
HLT "Modify descriptor" 2011-06-04 RCSB 
# 
