data_FMS
# 
_chem_comp.id                                    FMS 
_chem_comp.name                                  "TRIFLUOROMETHANE SULFONAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H2 F3 N O2 S" 
_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                        149.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FMS 
_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        1BCD 
_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 
FMS C   C   C 0 1 N N N -6.564 1.646  17.402 -0.000 -0.009 -0.954 C   FMS 1  
FMS F1  F1  F 0 1 N N N -7.699 1.304  16.915 0.046  1.257  -1.547 F1  FMS 2  
FMS F2  F2  F 0 1 N N N -6.568 3.011  17.331 1.115  -0.752 -1.353 F2  FMS 3  
FMS F3  F3  F 0 1 N N N -6.336 1.189  18.589 -1.167 -0.668 -1.353 F3  FMS 4  
FMS S   S   S 0 1 N N N -5.287 1.136  16.312 0.006  0.167  0.851  S   FMS 5  
FMS N   N   N 0 1 N N N -5.199 -0.476 16.199 -0.051 -1.399 1.384  N   FMS 6  
FMS O1  O1  O 0 1 N N N -3.994 1.561  16.826 -1.218 0.708  1.328  O1  FMS 7  
FMS O2  O2  O 0 1 N N N -5.645 1.727  15.018 1.267  0.617  1.328  O2  FMS 8  
FMS HN1 1HN H 0 1 N N N -4.456 -0.772 15.565 -0.058 -1.587 2.335  HN1 FMS 9  
FMS HN2 2HN H 0 1 N N N -6.097 -0.878 15.932 -0.082 -2.128 0.744  HN2 FMS 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 
FMS C F1  SING N N 1 
FMS C F2  SING N N 2 
FMS C F3  SING N N 3 
FMS C S   SING N N 4 
FMS S N   SING N N 5 
FMS S O1  DOUB N N 6 
FMS S O2  DOUB N N 7 
FMS N HN1 SING N N 8 
FMS N HN2 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 
FMS SMILES           ACDLabs              10.04 FC(F)(F)S(=O)(=O)N                                    
FMS InChI            InChI                1.02b InChI=1/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)/f/h5H2 
FMS InChIKey         InChI                1.02b KAKQVSNHTBLJCH-GLFQYTTQCN                             
FMS SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)C(F)(F)F                                  
FMS SMILES           CACTVS               3.341 N[S](=O)(=O)C(F)(F)F                                  
FMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(F)(F)(F)S(=O)(=O)N                                  
FMS SMILES           "OpenEye OEToolkits" 1.5.0 C(F)(F)(F)S(=O)(=O)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 
FMS "SYSTEMATIC NAME" ACDLabs              10.04 1,1,1-trifluoromethanesulfonamide 
FMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoromethanesulfonamide       
# 
