data_IOA
# 
_chem_comp.id                                    IOA 
_chem_comp.name                                  4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 F2 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                    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                        326.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IOA 
_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        1I9N 
_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 
IOA C01  C01  C 0 1 Y N N -3.858 2.665  14.634 -1.894 0.009  2.167  C01  IOA 1  
IOA C02  C02  C 0 1 Y N N -4.255 1.600  15.455 -1.325 -0.022 3.423  C02  IOA 2  
IOA C03  C03  C 0 1 Y N N -5.630 1.511  15.880 0.051  -0.042 3.562  C03  IOA 3  
IOA C04  C04  C 0 1 Y N N -6.521 2.506  15.467 0.865  -0.025 2.443  C04  IOA 4  
IOA C05  C05  C 0 1 Y N N -6.091 3.565  14.651 0.308  0.001  1.181  C05  IOA 5  
IOA C06  C06  C 0 1 Y N N -4.766 3.656  14.218 -1.079 0.021  1.034  C06  IOA 6  
IOA C07  C07  C 0 1 N N N -4.294 4.795  13.310 -1.682 0.055  -0.314 C07  IOA 7  
IOA O08  O08  O 0 1 N N N -5.166 5.631  12.980 -2.891 0.072  -0.439 O08  IOA 8  
IOA N09  N09  N 0 1 N N N -2.943 4.947  12.805 -0.892 0.066  -1.406 N09  IOA 9  
IOA C10  C10  C 0 1 N N N -2.534 6.294  12.427 -1.490 0.099  -2.743 C10  IOA 10 
IOA S11  S11  S 0 1 N N N -6.097 0.122  16.915 0.770  -0.082 5.170  S11  IOA 11 
IOA NP2  NP2  N 0 1 N N N -5.646 -1.376 16.276 0.953  -1.673 5.591  NP2  IOA 12 
IOA O13  O13  O 0 1 N N N -7.531 0.347  17.064 -0.217 0.438  6.048  O13  IOA 13 
IOA O14  O14  O 0 1 N N N -5.416 0.483  18.173 2.087  0.429  5.016  O14  IOA 14 
IOA C15  C15  C 0 1 Y N N -1.873 7.142  13.337 -0.398 0.106  -3.781 C15  IOA 15 
IOA C16  C16  C 0 1 Y N N -2.155 7.010  14.761 -0.322 -0.912 -4.711 C16  IOA 16 
IOA C17  C17  C 0 1 Y N N -1.474 7.896  15.700 0.679  -0.906 -5.666 C17  IOA 17 
IOA C18  C18  C 0 1 Y N N -0.534 8.888  15.200 1.606  0.122  -5.689 C18  IOA 18 
IOA C19  C19  C 0 1 Y N N -0.260 9.002  13.760 1.531  1.141  -4.759 C19  IOA 19 
IOA C20  C20  C 0 1 Y N N -0.923 8.138  12.834 0.525  1.137  -3.808 C20  IOA 20 
IOA F21  F21  F 0 1 N N N -0.681 8.256  11.655 0.451  2.134  -2.898 F21  IOA 21 
IOA F22  F22  F 0 1 N N N -1.721 7.797  17.036 0.753  -1.902 -6.575 F22  IOA 22 
IOA H011 1H01 H 0 0 N N N -2.806 2.724  14.307 -2.969 0.024  2.060  H011 IOA 23 
IOA H021 1H02 H 0 0 N N N -3.504 0.851  15.758 -1.955 -0.032 4.300  H021 IOA 24 
IOA H041 1H04 H 0 0 N N N -7.574 2.454  15.788 1.939  -0.040 2.558  H041 IOA 25 
IOA H051 1H05 H 0 0 N N N -6.810 4.342  14.343 0.945  0.010  0.309  H051 IOA 26 
IOA H091 1H09 H 0 0 N N N -2.313 4.148  12.720 0.072  0.053  -1.306 H091 IOA 27 
IOA H101 1H10 H 0 0 N N N -1.905 6.217  11.509 -2.118 -0.779 -2.882 H101 IOA 28 
IOA H102 2H10 H 0 0 N N N -3.433 6.832  12.046 -2.096 0.999  -2.847 H102 IOA 29 
IOA HP21 1HP2 H 0 0 N N N -5.911 -2.165 16.864 1.336  -1.906 6.451  HP21 IOA 30 
IOA HP22 2HP2 H 0 0 N N N -4.646 -1.396 16.073 0.672  -2.372 4.980  HP22 IOA 31 
IOA H161 1H16 H 0 0 N N N -2.871 6.252  15.121 -1.045 -1.714 -4.693 H161 IOA 32 
IOA H181 1H18 H 0 0 N N N -0.026 9.556  15.915 2.388  0.127  -6.434 H181 IOA 33 
IOA H191 1H19 H 0 0 N N N 0.453  9.746  13.368 2.254  1.943  -4.777 H191 IOA 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 
IOA C01 C02  DOUB Y N 1  
IOA C01 C06  SING Y N 2  
IOA C01 H011 SING N N 3  
IOA C02 C03  SING Y N 4  
IOA C02 H021 SING N N 5  
IOA C03 C04  DOUB Y N 6  
IOA C03 S11  SING N N 7  
IOA C04 C05  SING Y N 8  
IOA C04 H041 SING N N 9  
IOA C05 C06  DOUB Y N 10 
IOA C05 H051 SING N N 11 
IOA C06 C07  SING N N 12 
IOA C07 O08  DOUB N N 13 
IOA C07 N09  SING N N 14 
IOA N09 C10  SING N N 15 
IOA N09 H091 SING N N 16 
IOA C10 C15  SING N N 17 
IOA C10 H101 SING N N 18 
IOA C10 H102 SING N N 19 
IOA S11 NP2  SING N N 20 
IOA S11 O13  DOUB N N 21 
IOA S11 O14  DOUB N N 22 
IOA NP2 HP21 SING N N 23 
IOA NP2 HP22 SING N N 24 
IOA C15 C16  DOUB Y N 25 
IOA C15 C20  SING Y N 26 
IOA C16 C17  SING Y N 27 
IOA C16 H161 SING N N 28 
IOA C17 C18  DOUB Y N 29 
IOA C17 F22  SING N N 30 
IOA C18 C19  SING Y N 31 
IOA C18 H181 SING N N 32 
IOA C19 C20  DOUB Y N 33 
IOA C19 H191 SING N N 34 
IOA C20 F21  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 
IOA SMILES           ACDLabs              10.04 Fc1ccc(F)cc1CNC(=O)c2ccc(cc2)S(=O)(=O)N                                                                                           
IOA InChI            InChI                1.02b InChI=1/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2 
IOA InChIKey         InChI                1.02b KEGUALXMKQVDIO-VRGMUVNCCF                                                                                                         
IOA SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F                                                                                         
IOA SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F                                                                                         
IOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N                                                                                           
IOA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCc2cc(ccc2F)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 
IOA "SYSTEMATIC NAME" ACDLabs              10.04 N-(2,5-difluorobenzyl)-4-sulfamoylbenzamide          
IOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide 
# 
