data_K3U # _chem_comp.id K3U _chem_comp.name "S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-01 _chem_comp.pdbx_modified_date 2019-10-18 _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 366.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3U _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6IL0 _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 K3U O O1 O 0 1 N N N 0.173 13.690 3.367 3.040 -0.985 -1.887 O K3U 1 K3U C C1 C 0 1 N N N 1.366 13.828 3.637 3.199 -0.649 -0.733 C K3U 2 K3U C13 C2 C 0 1 Y N N 1.754 14.856 4.706 4.558 -0.468 -0.199 C13 K3U 3 K3U C14 C3 C 0 1 Y N N 2.991 14.788 5.398 4.746 -0.086 1.133 C14 K3U 4 K3U C15 C4 C 0 1 Y N N 3.311 15.737 6.381 6.023 0.083 1.625 C15 K3U 5 K3U C16 C5 C 0 1 Y N N 2.411 16.769 6.703 7.117 -0.126 0.805 C16 K3U 6 K3U C17 C6 C 0 1 Y N N 1.179 16.852 6.034 6.940 -0.504 -0.515 C17 K3U 7 K3U C18 C7 C 0 1 Y N N 0.853 15.904 5.044 5.670 -0.682 -1.020 C18 K3U 8 K3U C1 C8 C 0 1 N N N 2.377 12.925 2.898 2.004 -0.411 0.154 C1 K3U 9 K3U S S1 S 0 1 N N N 2.240 12.929 1.112 0.486 -0.707 -0.788 S K3U 10 K3U C2 C9 C 0 1 N N N 2.976 14.279 0.342 -0.682 -0.375 0.420 C2 K3U 11 K3U O1 O2 O 0 1 N N N 2.430 15.338 0.561 -0.327 -0.048 1.533 O1 K3U 12 K3U C3 C10 C 0 1 N N R 4.242 14.240 -0.556 -2.150 -0.490 0.100 C3 K3U 13 K3U C11 C11 C 0 1 N N N 4.006 14.501 -2.083 -2.668 -1.853 0.564 C11 K3U 14 K3U C12 C12 C 0 1 N N N 4.650 13.650 -3.223 -4.108 -2.042 0.084 C12 K3U 15 K3U F1 F1 F 0 1 N N N 4.327 12.372 -2.997 -4.167 -1.851 -1.301 F1 K3U 16 K3U F F2 F 0 1 N N N 5.811 13.741 -3.942 -4.538 -3.336 0.395 F K3U 17 K3U F2 F3 F 0 1 N N N 3.908 14.135 -4.177 -4.937 -1.110 0.718 F2 K3U 18 K3U C4 C13 C 0 1 N N N 5.295 15.314 -0.167 -2.917 0.620 0.821 C4 K3U 19 K3U C5 C14 C 0 1 Y N N 6.085 15.150 1.121 -2.449 1.962 0.319 C5 K3U 20 K3U C6 C15 C 0 1 Y N N 7.457 15.215 1.041 -1.430 2.627 0.974 C6 K3U 21 K3U C7 C16 C 0 1 Y N N 8.239 15.109 2.175 -1.000 3.858 0.513 C7 K3U 22 K3U C8 C17 C 0 1 Y N N 7.651 14.948 3.418 -1.590 4.423 -0.601 C8 K3U 23 K3U C9 C18 C 0 1 Y N N 6.279 14.879 3.525 -2.610 3.757 -1.257 C9 K3U 24 K3U C10 C19 C 0 1 Y N N 5.509 14.986 2.376 -3.036 2.524 -0.799 C10 K3U 25 K3U H1 H1 H 0 1 N N N 3.692 14.000 5.166 3.892 0.078 1.774 H1 K3U 26 K3U H2 H2 H 0 1 N N N 4.258 15.674 6.896 6.169 0.378 2.654 H2 K3U 27 K3U H3 H3 H 0 1 N N N 2.666 17.494 7.461 8.115 0.008 1.196 H3 K3U 28 K3U H4 H4 H 0 1 N N N 0.483 17.641 6.278 7.800 -0.665 -1.149 H4 K3U 29 K3U H5 H5 H 0 1 N N N -0.096 15.974 4.533 5.534 -0.982 -2.049 H5 K3U 30 K3U H6 H6 H 0 1 N N N 2.230 11.893 3.248 2.041 -1.091 1.005 H6 K3U 31 K3U H7 H7 H 0 1 N N N 3.390 13.261 3.162 2.015 0.619 0.510 H7 K3U 32 K3U H8 H8 H 0 1 N N N 4.708 13.249 -0.449 -2.296 -0.393 -0.976 H8 K3U 33 K3U H9 H9 H 0 1 N N N 4.332 15.536 -2.263 -2.040 -2.641 0.148 H9 K3U 34 K3U H10 H10 H 0 1 N N N 2.919 14.428 -2.234 -2.638 -1.901 1.653 H10 K3U 35 K3U H11 H11 H 0 1 N N N 6.026 15.359 -0.988 -3.984 0.510 0.624 H11 K3U 36 K3U H12 H12 H 0 1 N N N 4.763 16.274 -0.097 -2.736 0.549 1.893 H12 K3U 37 K3U H13 H13 H 0 1 N N N 7.929 15.351 0.079 -0.969 2.185 1.844 H13 K3U 38 K3U H14 H14 H 0 1 N N N 9.315 15.152 2.091 -0.204 4.378 1.025 H14 K3U 39 K3U H15 H15 H 0 1 N N N 8.267 14.877 4.302 -1.256 5.385 -0.960 H15 K3U 40 K3U H16 H16 H 0 1 N N N 5.810 14.744 4.489 -3.071 4.199 -2.127 H16 K3U 41 K3U H17 H17 H 0 1 N N N 4.433 14.941 2.458 -3.830 2.003 -1.313 H17 K3U 42 # # 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 K3U F2 C12 SING N N 1 K3U F C12 SING N N 2 K3U C12 F1 SING N N 3 K3U C12 C11 SING N N 4 K3U C11 C3 SING N N 5 K3U C3 C4 SING N N 6 K3U C3 C2 SING N N 7 K3U C4 C5 SING N N 8 K3U C2 O1 DOUB N N 9 K3U C2 S SING N N 10 K3U C6 C5 DOUB Y N 11 K3U C6 C7 SING Y N 12 K3U S C1 SING N N 13 K3U C5 C10 SING Y N 14 K3U C7 C8 DOUB Y N 15 K3U C10 C9 DOUB Y N 16 K3U C1 C SING N N 17 K3U O C DOUB N N 18 K3U C8 C9 SING Y N 19 K3U C C13 SING N N 20 K3U C13 C18 DOUB Y N 21 K3U C13 C14 SING Y N 22 K3U C18 C17 SING Y N 23 K3U C14 C15 DOUB Y N 24 K3U C17 C16 DOUB Y N 25 K3U C15 C16 SING Y N 26 K3U C14 H1 SING N N 27 K3U C15 H2 SING N N 28 K3U C16 H3 SING N N 29 K3U C17 H4 SING N N 30 K3U C18 H5 SING N N 31 K3U C1 H6 SING N N 32 K3U C1 H7 SING N N 33 K3U C3 H8 SING N N 34 K3U C11 H9 SING N N 35 K3U C11 H10 SING N N 36 K3U C4 H11 SING N N 37 K3U C4 H12 SING N N 38 K3U C6 H13 SING N N 39 K3U C7 H14 SING N N 40 K3U C8 H15 SING N N 41 K3U C9 H16 SING N N 42 K3U C10 H17 SING N N 43 # # 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 K3U SMILES ACDLabs 12.01 "O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F" K3U InChI InChI 1.03 "InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1" K3U InChIKey InChI 1.03 CADIQQIULRUWPM-MRXNPFEDSA-N K3U SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2" K3U SMILES CACTVS 3.385 "FC(F)(F)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2" K3U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2" K3U SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(CC(F)(F)F)C(=O)SCC(=O)c2ccccc2" # # 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 K3U "SYSTEMATIC NAME" ACDLabs 12.01 "S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate" K3U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{S}-phenacyl (2~{R})-4,4,4-tris(fluoranyl)-2-(phenylmethyl)butanethioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K3U "Create component" 2018-11-01 RCSB K3U "Initial release" 2019-10-23 RCSB ##