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 2021-03-01 _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 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" 198 InChI InChI 1.03 "InChI=1S/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" 198 InChIKey InChI 1.03 LKJPYSCBVHEWIU-KRWDZBQOSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 198 "Create component" 2005-04-07 RCSB 198 "Modify descriptor" 2011-06-04 RCSB 198 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 198 _pdbx_chem_comp_synonyms.name "(2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##