data_INV
# 
_chem_comp.id                                    INV 
_chem_comp.name                                  4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 F 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                        308.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INV 
_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        1I9L 
_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 
INV C01  C01  C 0 1 Y N N -8.172  10.922 8.444  -1.889 0.004  2.082  C01  INV 1  
INV C02  C02  C 0 1 Y N N -9.184  11.688 7.794  -1.267 0.031  3.313  C02  INV 2  
INV C03  C03  C 0 1 Y N N -10.360 11.006 7.242  0.113  0.066  3.393  C03  INV 3  
INV C04  C04  C 0 1 Y N N -10.435 9.598  7.374  0.879  0.079  2.241  C04  INV 4  
INV C05  C05  C 0 1 Y N N -9.411  8.874  8.021  0.269  0.046  1.003  C05  INV 5  
INV C06  C06  C 0 1 Y N N -8.283  9.518  8.561  -1.122 0.011  0.916  C06  INV 6  
INV C07  C07  C 0 1 N N N -7.205  8.708  9.277  -1.783 -0.017 -0.406 C07  INV 7  
INV O08  O08  O 0 1 N N N -7.429  7.459  9.318  -2.995 -0.048 -0.479 O08  INV 8  
INV N09  N09  N 0 1 N N N -6.002  9.250  9.904  -1.040 -0.010 -1.530 N09  INV 9  
INV C10  C10  C 0 1 N N N -6.035  9.218  11.374 -1.694 -0.039 -2.841 C10  INV 10 
INV S11  S11  S 0 1 N N N -11.662 12.013 6.427  0.900  0.101  4.969  S11  INV 11 
INV NP2  NP2  N 0 1 N N N -12.262 13.238 7.454  1.160  -1.468 5.428  NP2  INV 12 
INV O13  O13  O 0 1 N N N -12.626 10.925 6.032  -0.069 0.612  5.874  O13  INV 13 
INV O14  O14  O 0 1 N N N -10.982 12.544 5.206  2.189  0.656  4.745  O14  INV 14 
INV C15  C15  C 0 1 Y N N -5.158  9.969  12.189 -0.647 -0.023 -3.925 C15  INV 15 
INV C16  C16  C 0 1 Y N N -5.227  9.772  13.645 -0.138 -1.214 -4.410 C16  INV 16 
INV C17  C17  C 0 1 Y N N -4.308  10.557 14.515 0.821  -1.201 -5.404 C17  INV 17 
INV C18  C18  C 0 1 Y N N -3.342  11.523 13.921 1.272  0.004  -5.914 C18  INV 18 
INV C19  C19  C 0 1 Y N N -3.297  11.702 12.463 0.761  1.195  -5.428 C19  INV 19 
INV C20  C20  C 0 1 Y N N -4.196  10.932 11.590 -0.202 1.180  -4.438 C20  INV 20 
INV F21  F21  F 0 1 N N N -2.501  12.242 14.727 2.211  0.018  -6.887 F21  INV 21 
INV H011 1H01 H 0 0 N N N -7.285  11.425 8.864  -2.967 -0.023 2.021  H011 INV 22 
INV H021 1H02 H 0 0 N N N -9.060  12.781 7.720  -1.858 0.025  4.217  H021 INV 23 
INV H041 1H04 H 0 0 N N N -11.305 9.056  6.966  1.956  0.106  2.310  H041 INV 24 
INV H051 1H05 H 0 0 N N N -9.494  7.777  8.106  0.868  0.052  0.105  H051 INV 25 
INV H091 1H09 H 0 0 N N N -5.215  9.615  9.367  -0.072 0.014  -1.472 H091 INV 26 
INV H101 1H10 H 0 0 N N N -7.075  9.470  11.687 -2.293 -0.945 -2.927 H101 INV 27 
INV H102 2H10 H 0 0 N N N -5.942  8.150  11.683 -2.338 0.834  -2.945 H102 INV 28 
INV HP21 1HP2 H 0 0 N N N -12.985 13.797 7.001  1.588  -1.661 6.277  HP21 INV 29 
INV HP22 2HP2 H 0 0 N N N -11.507 13.825 7.808  0.881  -2.195 4.849  HP22 INV 30 
INV H161 1H16 H 0 0 N N N -5.948  9.055  14.072 -0.490 -2.154 -4.012 H161 INV 31 
INV H171 1H17 H 0 0 N N N -4.343  10.421 15.609 1.219  -2.130 -5.783 H171 INV 32 
INV H191 1H19 H 0 0 N N N -2.584  12.418 12.021 1.113  2.136  -5.825 H191 INV 33 
INV H201 1H20 H 0 0 N N N -4.149  11.075 10.497 -0.601 2.109  -4.058 H201 INV 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 
INV C01 C02  DOUB Y N 1  
INV C01 C06  SING Y N 2  
INV C01 H011 SING N N 3  
INV C02 C03  SING Y N 4  
INV C02 H021 SING N N 5  
INV C03 C04  DOUB Y N 6  
INV C03 S11  SING N N 7  
INV C04 C05  SING Y N 8  
INV C04 H041 SING N N 9  
INV C05 C06  DOUB Y N 10 
INV C05 H051 SING N N 11 
INV C06 C07  SING N N 12 
INV C07 O08  DOUB N N 13 
INV C07 N09  SING N N 14 
INV N09 C10  SING N N 15 
INV N09 H091 SING N N 16 
INV C10 C15  SING N N 17 
INV C10 H101 SING N N 18 
INV C10 H102 SING N N 19 
INV S11 NP2  SING N N 20 
INV S11 O13  DOUB N N 21 
INV S11 O14  DOUB N N 22 
INV NP2 HP21 SING N N 23 
INV NP2 HP22 SING N N 24 
INV C15 C16  DOUB Y N 25 
INV C15 C20  SING Y N 26 
INV C16 C17  SING Y N 27 
INV C16 H161 SING N N 28 
INV C17 C18  DOUB Y N 29 
INV C17 H171 SING N N 30 
INV C18 C19  SING Y N 31 
INV C18 F21  SING N N 32 
INV C19 C20  DOUB Y N 33 
INV C19 H191 SING N N 34 
INV 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 
INV SMILES           ACDLabs              10.04 Fc1ccc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N                                                                                         
INV InChI            InChI                1.02b InChI=1/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)/f/h17H,16H2 
INV InChIKey         InChI                1.02b IXDVPACDZDRCTN-QDYITYEQCT                                                                                                      
INV SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2                                                                                       
INV SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2                                                                                       
INV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N)F                                                                                         
INV SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N)F                                                                                         
# 
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 
INV "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-fluorobenzyl)-4-sulfamoylbenzamide          
INV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide 
# 
