data_198
# 
_chem_comp.id                                    198 
_chem_comp.name                                  R-BICALUTAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 F4 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-07 
_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                        430.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     198 
_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        1Z95 
_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 
198 C16  C16  C 0 1 Y N N 29.185 1.467  9.015  4.979  -1.169 -0.883 C16  198 1  
198 C17  C17  C 0 1 Y N N 28.748 1.307  10.327 5.850  -2.163 -0.478 C17  198 2  
198 C18  C18  C 0 1 Y N N 29.543 0.626  11.244 6.440  -2.097 0.773  C18  198 3  
198 F18  F18  F 0 1 N N N 29.127 0.466  12.516 7.292  -3.068 1.171  F18  198 4  
198 C19  C19  C 0 1 Y N N 30.773 0.107  10.852 6.157  -1.036 1.617  C19  198 5  
198 C20  C20  C 0 1 Y N N 31.210 0.269  9.541  5.289  -0.041 1.207  C20  198 6  
198 C15  C15  C 0 1 Y N N 30.416 0.948  8.623  4.697  -0.111 -0.040 C15  198 7  
198 S14  S14  S 0 1 N N N 30.961 1.123  6.971  3.586  1.155  -0.558 S14  198 8  
198 O14  O14  O 0 1 N N N 30.501 2.450  6.443  4.014  2.279  0.198  O14  198 9  
198 O15  O15  O 0 1 N N N 32.458 1.053  6.927  3.696  1.111  -1.974 O15  198 10 
198 C13  C13  C 0 1 N N N 30.257 -0.233 5.962  1.973  0.545  0.006  C13  198 11 
198 C11  C11  C 0 1 N N R 29.681 0.203  4.612  0.885  1.551  -0.377 C11  198 12 
198 O11  O11  O 0 1 N N N 30.666 0.959  3.903  1.096  2.773  0.333  O11  198 13 
198 C12  C12  C 0 1 N N N 29.276 -1.021 3.788  0.944  1.819  -1.882 C12  198 14 
198 C10  C10  C 0 1 N N N 28.449 1.087  4.823  -0.467 0.990  -0.019 C10  198 15 
198 O10  O10  O 0 1 N N N 27.444 0.641  5.376  -0.625 -0.211 0.055  O10  198 16 
198 N9   N9   N 0 1 N N N 28.625 2.357  4.466  -1.500 1.821  0.220  N9   198 17 
198 C1   C1   C 0 1 Y N N 27.706 3.322  4.518  -2.777 1.302  0.438  C1   198 18 
198 C2   C2   C 0 1 Y N N 26.366 3.088  4.819  -3.180 0.148  -0.225 C2   198 19 
198 C6   C6   C 0 1 Y N N 28.095 4.603  4.142  -3.647 1.945  1.314  C6   198 20 
198 C5   C5   C 0 1 Y N N 27.150 5.622  4.083  -4.907 1.436  1.532  C5   198 21 
198 C4   C4   C 0 1 Y N N 25.815 5.373  4.388  -5.313 0.273  0.871  C4   198 22 
198 C8   C8   C 0 1 N N N 24.933 6.499  4.324  -6.624 -0.259 1.095  C8   198 23 
198 N8   N8   N 0 1 N N N 24.243 7.402  4.263  -7.664 -0.681 1.272  N8   198 24 
198 C3   C3   C 0 1 Y N N 25.395 4.090  4.755  -4.437 -0.370 -0.008 C3   198 25 
198 C7   C7   C 0 1 N N N 23.931 3.731  5.075  -4.870 -1.624 -0.722 C7   198 26 
198 F7B  F7B  F 0 1 N N N 23.714 3.872  6.379  -3.830 -2.078 -1.540 F7B  198 27 
198 F7C  F7C  F 0 1 N N N 23.030 4.473  4.437  -5.188 -2.610 0.218  F7C  198 28 
198 F7A  F7A  F 0 1 N N N 23.640 2.474  4.749  -5.995 -1.349 -1.507 F7A  198 29 
198 H16  H16  H 0 1 N N N 28.555 2.005  8.286  4.519  -1.220 -1.859 H16  198 30 
198 H17  H17  H 0 1 N N N 27.773 1.719  10.639 6.070  -2.990 -1.136 H17  198 31 
198 H19  H19  H 0 1 N N N 31.401 -0.432 11.580 6.616  -0.985 2.593  H19  198 32 
198 H20  H20  H 0 1 N N N 32.185 -0.140 9.229  5.068  0.786  1.865  H20  198 33 
198 H131 1H13 H 0 0 N N N 31.013 -1.039 5.816  1.989  0.421  1.088  H131 198 34 
198 H132 2H13 H 0 0 N N N 29.489 -0.791 6.547  1.762  -0.415 -0.467 H132 198 35 
198 H11  H11  H 0 1 N N N 30.308 1.229  3.065  1.051  2.561  1.276  H11  198 36 
198 H121 1H12 H 0 0 N N N 28.856 -0.703 2.804  1.922  2.225  -2.141 H121 198 37 
198 H122 2H12 H 0 0 N N N 30.120 -1.739 3.667  0.783  0.887  -2.423 H122 198 38 
198 H123 3H12 H 0 0 N N N 28.573 -1.683 4.345  0.169  2.536  -2.154 H123 198 39 
198 HN9  HN9  H 0 1 N N N 29.549 2.614  4.120  -1.357 2.780  0.239  HN9  198 40 
198 H2   H2   H 0 1 N N N 26.062 2.071  5.119  -2.502 -0.348 -0.904 H2   198 41 
198 H6   H6   H 0 1 N N N 29.149 4.810  3.891  -3.332 2.843  1.824  H6   198 42 
198 H5   H5   H 0 1 N N N 27.462 6.638  3.791  -5.581 1.935  2.212  H5   198 43 
# 
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 
198 C16 C17  DOUB Y N 1  
198 C16 C15  SING Y N 2  
198 C16 H16  SING N N 3  
198 C17 C18  SING Y N 4  
198 C17 H17  SING N N 5  
198 C18 F18  SING N N 6  
198 C18 C19  DOUB Y N 7  
198 C19 C20  SING Y N 8  
198 C19 H19  SING N N 9  
198 C20 C15  DOUB Y N 10 
198 C20 H20  SING N N 11 
198 C15 S14  SING N N 12 
198 S14 O14  DOUB N N 13 
198 S14 O15  DOUB N N 14 
198 S14 C13  SING N N 15 
198 C13 C11  SING N N 16 
198 C13 H131 SING N N 17 
198 C13 H132 SING N N 18 
198 C11 O11  SING N N 19 
198 C11 C12  SING N N 20 
198 C11 C10  SING N N 21 
198 O11 H11  SING N N 22 
198 C12 H121 SING N N 23 
198 C12 H122 SING N N 24 
198 C12 H123 SING N N 25 
198 C10 O10  DOUB N N 26 
198 C10 N9   SING N N 27 
198 N9  C1   SING N N 28 
198 N9  HN9  SING N N 29 
198 C1  C2   DOUB Y N 30 
198 C1  C6   SING Y N 31 
198 C2  C3   SING Y N 32 
198 C2  H2   SING N N 33 
198 C6  C5   DOUB Y N 34 
198 C6  H6   SING N N 35 
198 C5  C4   SING Y N 36 
198 C5  H5   SING N N 37 
198 C4  C8   SING N N 38 
198 C4  C3   DOUB Y N 39 
198 C8  N8   TRIP N N 40 
198 C3  C7   SING N N 41 
198 C7  F7B  SING N N 42 
198 C7  F7C  SING N N 43 
198 C7  F7A  SING N N 44 
# 
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 
198 SMILES           ACDLabs              10.04 O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2                                                                                                
198 InChI            InChI                1.02b InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1/f/h24H 
198 InChIKey         InChI                1.02b LKJPYSCBVHEWIU-ARSKLOKFDL                                                                                                                                
198 SMILES_CANONICAL CACTVS               3.341 C[C@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F                                                                                           
198 SMILES           CACTVS               3.341 C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F                                                                                            
198 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O                                                                                             
198 SMILES           "OpenEye OEToolkits" 1.5.0 CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O                                                                                                
# 
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 
198 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide 
198 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide  
# 
