data_JUN # _chem_comp.id JUN _chem_comp.name "(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F6 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-29 _chem_comp.pdbx_modified_date 2019-06-28 _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 526.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JUN _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 6R7J _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 JUN C1 C1 C 0 1 N N N -24.385 -0.721 -16.950 -5.410 5.133 -0.236 C1 JUN 1 JUN C2 C2 C 0 1 N N N -24.265 -2.186 -16.569 -4.634 3.823 -0.086 C2 JUN 2 JUN O4 O1 O 0 1 N N N -26.746 -2.997 -17.181 -6.634 2.396 0.953 O4 JUN 3 JUN O5 O2 O 0 1 N N N -25.423 -4.178 -15.391 -6.312 2.305 -1.498 O5 JUN 4 JUN C7 C3 C 0 1 Y N N -27.584 -1.119 -15.225 -4.516 0.487 1.262 C7 JUN 5 JUN C8 C4 C 0 1 Y N N -28.163 -0.287 -14.292 -3.713 -0.629 1.409 C8 JUN 6 JUN C9 C5 C 0 1 Y N N -27.628 -0.230 -13.024 -3.156 -1.231 0.296 C9 JUN 7 JUN C10 C6 C 0 1 Y N N -26.537 -1.018 -12.684 -3.402 -0.717 -0.963 C10 JUN 8 JUN C11 C7 C 0 1 Y N N -25.977 -1.884 -13.598 -4.204 0.399 -1.110 C11 JUN 9 JUN C12 C8 C 0 1 N N R -28.211 0.755 -12.064 -2.281 -2.447 0.456 C12 JUN 10 JUN C14 C9 C 0 1 N N N -28.410 1.234 -9.654 -3.727 -4.244 -0.330 C14 JUN 11 JUN C16 C10 C 0 1 N N N -28.291 0.574 -8.307 -4.046 -5.353 -1.299 C16 JUN 12 JUN C20 C11 C 0 1 Y N N -28.205 4.156 -13.640 1.144 -1.001 1.043 C20 JUN 13 JUN C21 C12 C 0 1 Y N N -29.054 4.682 -14.590 2.037 -0.901 2.102 C21 JUN 14 JUN C22 C13 C 0 1 Y N N -28.763 5.917 -15.146 3.316 -0.428 1.883 C22 JUN 15 JUN C24 C14 C 0 1 Y N N -26.809 6.109 -13.816 2.821 -0.153 -0.446 C24 JUN 16 JUN C32 C15 C 0 1 N N N -28.470 9.003 -15.054 5.779 -0.373 -0.716 C32 JUN 17 JUN S3 S1 S 0 1 N N N -25.803 -2.970 -16.083 -5.784 2.424 -0.185 S3 JUN 18 JUN C6 C16 C 0 1 Y N N -26.506 -1.895 -14.867 -4.761 1.001 0.003 C6 JUN 19 JUN N13 N1 N 0 1 N N N -27.868 0.486 -10.673 -2.655 -3.453 -0.540 N13 JUN 20 JUN O15 O3 O 0 1 N N N -28.906 2.341 -9.795 -4.433 -4.062 0.639 O15 JUN 21 JUN C17 C17 C 0 1 N N N -27.636 2.124 -12.388 -0.838 -2.057 0.259 C17 JUN 22 JUN O18 O4 O 0 1 N N N -26.516 2.487 -12.075 -0.293 -2.268 -0.804 O18 JUN 23 JUN N19 N2 N 0 1 N N N -28.529 2.908 -13.062 -0.154 -1.474 1.263 N19 JUN 24 JUN C23 C18 C 0 1 Y N N -27.649 6.657 -14.765 3.708 -0.055 0.610 C23 JUN 25 JUN C25 C19 C 0 1 Y N N -27.079 4.869 -13.265 1.541 -0.625 -0.234 C25 JUN 26 JUN C26 C20 C 0 1 N N N -27.334 8.029 -15.334 5.104 0.461 0.375 C26 JUN 27 JUN O27 O5 O 0 1 N N N -26.230 8.615 -14.650 5.858 0.363 1.584 O27 JUN 28 JUN C28 C21 C 0 1 N N N -27.002 8.003 -16.823 5.039 1.924 -0.069 C28 JUN 29 JUN F29 F1 F 0 1 N N N -28.119 7.710 -17.543 4.300 2.020 -1.253 F29 JUN 30 JUN F30 F2 F 0 1 N N N -26.002 7.127 -17.157 4.422 2.687 0.929 F30 JUN 31 JUN F31 F3 F 0 1 N N N -26.584 9.232 -17.231 6.335 2.403 -0.288 F31 JUN 32 JUN F33 F4 F 0 1 N N N -28.765 9.042 -13.733 5.109 -0.183 -1.930 F33 JUN 33 JUN F34 F5 F 0 1 N N N -28.089 10.262 -15.360 7.112 0.028 -0.852 F34 JUN 34 JUN F35 F6 F 0 1 N N N -29.610 8.693 -15.746 5.732 -1.726 -0.365 F35 JUN 35 JUN H1 H1 H 0 1 N N N -23.395 -0.332 -17.231 -4.720 5.974 -0.177 H1 JUN 36 JUN H2 H2 H 0 1 N N N -25.074 -0.619 -17.801 -5.917 5.146 -1.202 H2 JUN 37 JUN H3 H3 H 0 1 N N N -24.773 -0.150 -16.094 -6.148 5.212 0.562 H3 JUN 38 JUN H4 H4 H 0 1 N N N -23.862 -2.732 -17.435 -3.896 3.745 -0.884 H4 JUN 39 JUN H5 H5 H 0 1 N N N -23.561 -2.263 -15.727 -4.127 3.810 0.879 H5 JUN 40 JUN H6 H6 H 0 1 N N N -27.974 -1.162 -16.231 -4.955 0.955 2.131 H6 JUN 41 JUN H7 H7 H 0 1 N N N -29.024 0.312 -14.551 -3.521 -1.030 2.393 H7 JUN 42 JUN H8 H8 H 0 1 N N N -26.121 -0.951 -11.689 -2.967 -1.188 -1.833 H8 JUN 43 JUN H9 H9 H 0 1 N N N -25.154 -2.529 -13.328 -4.396 0.800 -2.094 H9 JUN 44 JUN H10 H10 H 0 1 N N N -29.304 0.784 -12.184 -2.412 -2.860 1.457 H10 JUN 45 JUN H11 H11 H 0 1 N N N -28.708 1.237 -7.535 -3.209 -6.050 -1.342 H11 JUN 46 JUN H12 H12 H 0 1 N N N -28.847 -0.375 -8.314 -4.940 -5.880 -0.966 H12 JUN 47 JUN H13 H13 H 0 1 N N N -27.231 0.377 -8.088 -4.220 -4.932 -2.289 H13 JUN 48 JUN H14 H14 H 0 1 N N N -29.935 4.138 -14.897 1.731 -1.192 3.096 H14 JUN 49 JUN H15 H15 H 0 1 N N N -29.423 6.318 -15.900 4.011 -0.350 2.706 H15 JUN 50 JUN H16 H16 H 0 1 N N N -25.932 6.654 -13.500 3.130 0.139 -1.439 H16 JUN 51 JUN H17 H17 H 0 1 N N N -27.230 -0.253 -10.457 -2.132 -3.551 -1.351 H17 JUN 52 JUN H18 H18 H 0 1 N N N -29.469 2.579 -13.152 -0.562 -1.382 2.138 H18 JUN 53 JUN H19 H19 H 0 1 N N N -26.403 4.452 -12.533 0.848 -0.698 -1.059 H19 JUN 54 JUN H20 H20 H 0 1 N N N -26.413 8.643 -13.718 5.941 -0.538 1.924 H20 JUN 55 # # 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 JUN F29 C28 SING N N 1 JUN F31 C28 SING N N 2 JUN O4 S3 DOUB N N 3 JUN F30 C28 SING N N 4 JUN C1 C2 SING N N 5 JUN C28 C26 SING N N 6 JUN C2 S3 SING N N 7 JUN S3 O5 DOUB N N 8 JUN S3 C6 SING N N 9 JUN F35 C32 SING N N 10 JUN F34 C32 SING N N 11 JUN C26 C32 SING N N 12 JUN C26 C23 SING N N 13 JUN C26 O27 SING N N 14 JUN C7 C6 DOUB Y N 15 JUN C7 C8 SING Y N 16 JUN C22 C23 DOUB Y N 17 JUN C22 C21 SING Y N 18 JUN C32 F33 SING N N 19 JUN C6 C11 SING Y N 20 JUN C23 C24 SING Y N 21 JUN C21 C20 DOUB Y N 22 JUN C8 C9 DOUB Y N 23 JUN C24 C25 DOUB Y N 24 JUN C20 C25 SING Y N 25 JUN C20 N19 SING N N 26 JUN C11 C10 DOUB Y N 27 JUN N19 C17 SING N N 28 JUN C9 C10 SING Y N 29 JUN C9 C12 SING N N 30 JUN C17 O18 DOUB N N 31 JUN C17 C12 SING N N 32 JUN C12 N13 SING N N 33 JUN N13 C14 SING N N 34 JUN O15 C14 DOUB N N 35 JUN C14 C16 SING N N 36 JUN C1 H1 SING N N 37 JUN C1 H2 SING N N 38 JUN C1 H3 SING N N 39 JUN C2 H4 SING N N 40 JUN C2 H5 SING N N 41 JUN C7 H6 SING N N 42 JUN C8 H7 SING N N 43 JUN C10 H8 SING N N 44 JUN C11 H9 SING N N 45 JUN C12 H10 SING N N 46 JUN C16 H11 SING N N 47 JUN C16 H12 SING N N 48 JUN C16 H13 SING N N 49 JUN C21 H14 SING N N 50 JUN C22 H15 SING N N 51 JUN C24 H16 SING N N 52 JUN N13 H17 SING N N 53 JUN N19 H18 SING N N 54 JUN C25 H19 SING N N 55 JUN O27 H20 SING N N 56 # # 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 JUN InChI InChI 1.03 "InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1" JUN InChIKey InChI 1.03 HJJYGXDBXQAVQG-QGZVFWFLSA-N JUN SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F" JUN SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F" JUN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C" JUN SMILES "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C" # _pdbx_chem_comp_identifier.comp_id JUN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JUN "Create component" 2019-03-29 RCSB JUN "Initial release" 2019-07-03 RCSB ##