data_IOF
# 
_chem_comp.id                                    IOF 
_chem_comp.name                                  "4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BENZAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 F3 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-21 
_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                        344.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IOF 
_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        1I9Q 
_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 
IOF C01  C01  C 0 1 Y N N -8.371  11.937 8.104  -1.912 -0.026 2.779  C01  IOF 1  
IOF C02  C02  C 0 1 Y N N -9.446  12.536 7.429  -1.241 0.012  3.984  C02  IOF 2  
IOF C03  C03  C 0 1 Y N N -10.466 11.723 6.850  0.140  0.069  4.009  C03  IOF 3  
IOF C04  C04  C 0 1 Y N N -10.316 10.339 6.980  0.859  0.094  2.827  C04  IOF 4  
IOF C05  C05  C 0 1 Y N N -9.235  9.777  7.658  0.201  0.050  1.615  C05  IOF 5  
IOF C06  C06  C 0 1 Y N N -8.265  10.551 8.230  -1.192 -0.007 1.583  C06  IOF 6  
IOF C07  C07  C 0 1 N N N -7.155  9.895  8.993  -1.904 -0.049 0.288  C07  IOF 7  
IOF O08  O08  O 0 1 N N N -7.242  8.661  9.020  -3.119 -0.100 0.263  O08  IOF 8  
IOF N09  N09  N 0 1 N N N -6.073  10.533 9.690  -1.207 -0.030 -0.865 N09  IOF 9  
IOF C10  C10  C 0 1 N N N -5.200  9.608  10.421 -1.912 -0.072 -2.148 C10  IOF 10 
IOF S11  S11  S 0 1 N N N -11.882 12.511 6.015  0.989  0.119  5.552  S11  IOF 11 
IOF NP2  NP2  N 0 1 N N N -12.641 13.480 7.123  1.292  -1.445 6.001  NP2  IOF 12 
IOF O13  O13  O 0 1 N N N -12.627 11.331 5.585  0.047  0.615  6.494  O13  IOF 13 
IOF O14  O14  O 0 1 N N N -11.373 13.273 4.886  2.258  0.695  5.276  O14  IOF 14 
IOF C15  C15  C 0 1 Y N N -5.562  9.282  11.766 -0.910 -0.040 -3.273 C15  IOF 15 
IOF C16  C16  C 0 1 Y N N -4.765  9.751  12.882 -0.402 -1.222 -3.777 C16  IOF 16 
IOF C17  C17  C 0 1 Y N N -5.184  9.399  14.227 0.518  -1.196 -4.811 C17  IOF 17 
IOF C18  C18  C 0 1 Y N N -6.362  8.608  14.443 0.929  0.016  -5.341 C18  IOF 18 
IOF C19  C19  C 0 1 Y N N -7.143  8.153  13.332 0.417  1.201  -4.834 C19  IOF 19 
IOF C20  C20  C 0 1 Y N N -6.757  8.481  12.006 -0.506 1.169  -3.803 C20  IOF 20 
IOF F21  F21  F 0 1 N N N -4.460  9.819  15.272 1.014  -2.351 -5.304 F21  IOF 21 
IOF F22  F22  F 0 1 N N N -6.739  8.289  15.688 1.826  0.045  -6.350 F22  IOF 22 
IOF F23  F23  F 0 1 N N N -8.244  7.414  13.524 0.816  2.384  -5.349 F23  IOF 23 
IOF H011 1H01 H 0 0 N N N -7.587  12.573 8.548  -2.990 -0.071 2.761  H011 IOF 24 
IOF H021 1H02 H 0 0 N N N -9.488  13.635 7.354  -1.796 -0.002 4.910  H021 IOF 25 
IOF H041 1H04 H 0 0 N N N -11.072 9.671  6.534  1.938  0.139  2.853  H041 IOF 26 
IOF H051 1H05 H 0 0 N N N -9.144  8.681  7.744  0.763  0.065  0.693  H051 IOF 27 
IOF H091 1H09 H 0 0 N N N -5.937  11.543 9.668  -0.238 0.009  -0.845 H091 IOF 28 
IOF H101 1H10 H 0 0 N N N -5.083  8.668  9.832  -2.500 -0.988 -2.210 H101 IOF 29 
IOF H102 2H10 H 0 0 N N N -4.154  9.996  10.404 -2.574 0.790  -2.227 H102 IOF 30 
IOF HP21 1HP2 H 0 0 N N N -13.433 13.920 6.655  1.757  -1.630 6.832  HP21 IOF 31 
IOF HP22 2HP2 H 0 0 N N N -12.011 14.154 7.558  1.002  -2.177 5.434  HP22 IOF 32 
IOF H161 1H16 H 0 0 N N N -3.861  10.360 12.711 -0.722 -2.168 -3.364 H161 IOF 33 
IOF H201 1H20 H 0 0 N N N -7.379  8.117  11.170 -0.905 2.092  -3.408 H201 IOF 34 
# 
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 
IOF C01 C02  DOUB Y N 1  
IOF C01 C06  SING Y N 2  
IOF C01 H011 SING N N 3  
IOF C02 C03  SING Y N 4  
IOF C02 H021 SING N N 5  
IOF C03 C04  DOUB Y N 6  
IOF C03 S11  SING N N 7  
IOF C04 C05  SING Y N 8  
IOF C04 H041 SING N N 9  
IOF C05 C06  DOUB Y N 10 
IOF C05 H051 SING N N 11 
IOF C06 C07  SING N N 12 
IOF C07 O08  DOUB N N 13 
IOF C07 N09  SING N N 14 
IOF N09 C10  SING N N 15 
IOF N09 H091 SING N N 16 
IOF C10 C15  SING N N 17 
IOF C10 H101 SING N N 18 
IOF C10 H102 SING N N 19 
IOF S11 NP2  SING N N 20 
IOF S11 O13  DOUB N N 21 
IOF S11 O14  DOUB N N 22 
IOF NP2 HP21 SING N N 23 
IOF NP2 HP22 SING N N 24 
IOF C15 C16  DOUB Y N 25 
IOF C15 C20  SING Y N 26 
IOF C16 C17  SING Y N 27 
IOF C16 H161 SING N N 28 
IOF C17 C18  DOUB Y N 29 
IOF C17 F21  SING N N 30 
IOF C18 C19  SING Y N 31 
IOF C18 F22  SING N N 32 
IOF C19 C20  DOUB Y N 33 
IOF C19 F23  SING N N 34 
IOF C20 H201 SING N N 35 
# 
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 
IOF SMILES           ACDLabs              10.04 "Fc1cc(cc(F)c1F)CNC(=O)c2ccc(cc2)S(=O)(=O)N"                                                                                
IOF SMILES_CANONICAL CACTVS               3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)c(F)c(F)c2"                                                                            
IOF SMILES           CACTVS               3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)c(F)c(F)c2"                                                                            
IOF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCc2cc(c(c(c2)F)F)F)S(=O)(=O)N"                                                                              
IOF SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCc2cc(c(c(c2)F)F)F)S(=O)(=O)N"                                                                              
IOF InChI            InChI                1.03  "InChI=1S/C14H11F3N2O3S/c15-11-5-8(6-12(16)13(11)17)7-19-14(20)9-1-3-10(4-2-9)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)" 
IOF InChIKey         InChI                1.03  DEHMSTGBNAXEGX-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 
IOF "SYSTEMATIC NAME" ACDLabs              10.04 "4-sulfamoyl-N-(3,4,5-trifluorobenzyl)benzamide"         
IOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IOF "Create component"  2001-03-21 RCSB 
IOF "Modify descriptor" 2011-06-04 RCSB 
# 
