data_TFS
# 
_chem_comp.id                                    TFS 
_chem_comp.name                                  "trifluoromethanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H F3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-19 
_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                        150.077 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TFS 
_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        2Q0M 
_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 
TFS FAC  FAC  F 0 1 N N N 2.259 22.669 23.414 -1.373 -1.142 -0.707 FAC  TFS 1 
TFS CAD  CAD  C 0 1 N N N 3.077 23.706 23.373 -0.961 -0.000 -0.012 CAD  TFS 2 
TFS FAG  FAG  F 0 1 N N N 3.872 23.570 22.330 -1.373 1.142  -0.706 FAG  TFS 3 
TFS FAA  FAA  F 0 1 N N N 2.367 24.806 23.218 -1.530 -0.000 1.266  FAA  TFS 4 
TFS SAE  SAE  S 0 1 N N N 3.991 23.787 24.771 0.848  0.000  0.131  SAE  TFS 5 
TFS OAH  OAH  O 0 1 N N N 3.144 24.178 25.925 1.343  0.000  -1.308 OAH  TFS 6 
TFS OAF  OAF  O 0 1 N N N 5.069 24.776 24.588 1.306  1.237  0.659  OAF  TFS 7 
TFS OAB  OAB  O 0 1 N N N 4.551 22.433 25.019 1.306  -1.237 0.659  OAB  TFS 8 
TFS HOAH HOAH H 0 0 N N N 3.685 24.262 26.701 2.306  0.000  -1.393 HOAH TFS 9 
# 
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 
TFS CAD FAC  SING N N 1 
TFS FAG CAD  SING N N 2 
TFS FAA CAD  SING N N 3 
TFS CAD SAE  SING N N 4 
TFS OAF SAE  DOUB N N 5 
TFS SAE OAB  DOUB N N 6 
TFS SAE OAH  SING N N 7 
TFS OAH HOAH SING N N 8 
# 
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 
TFS SMILES           ACDLabs              10.04 "FC(F)(F)S(=O)(=O)O"                           
TFS SMILES_CANONICAL CACTVS               3.341 "O[S](=O)(=O)C(F)(F)F"                         
TFS SMILES           CACTVS               3.341 "O[S](=O)(=O)C(F)(F)F"                         
TFS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(F)(F)(F)S(=O)(=O)O"                         
TFS SMILES           "OpenEye OEToolkits" 1.5.0 "C(F)(F)(F)S(=O)(=O)O"                         
TFS InChI            InChI                1.03  "InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)" 
TFS InChIKey         InChI                1.03  ITMCEJHCFYSIIV-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 
TFS "SYSTEMATIC NAME" ACDLabs              10.04 "trifluoromethanesulfonic acid" 
TFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "trifluoromethanesulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TFS "Create component"  2007-11-19 RCSB 
TFS "Modify descriptor" 2011-06-04 RCSB 
# 
