data_TKJ # _chem_comp.id TKJ _chem_comp.name "4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 F N O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-24 _chem_comp.pdbx_modified_date 2020-04-24 _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 571.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TKJ _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 6W9J _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 TKJ C1 C1 C 0 1 N N N -0.537 24.708 14.312 4.806 -1.417 -0.151 C1 TKJ 1 TKJ C2 C2 C 0 1 N N N 0.205 23.917 15.402 5.942 -2.304 0.349 C2 TKJ 2 TKJ C3 C3 C 0 1 N N N 1.550 23.360 14.926 7.056 -2.369 -0.698 C3 TKJ 3 TKJ C5 C4 C 0 1 N N N 1.660 25.523 13.284 6.270 0.262 -1.294 C5 TKJ 4 TKJ C6 C5 C 0 1 N N N 0.306 25.916 13.870 5.240 0.046 -0.183 C6 TKJ 5 TKJ S4 S1 S 0 1 N N N 2.663 24.629 14.421 7.759 -0.709 -0.918 S4 TKJ 6 TKJ C7 C6 C 0 1 N N N -1.847 25.205 14.856 3.620 -1.563 0.766 C7 TKJ 7 TKJ O8 O1 O 0 1 N N N -1.888 26.244 15.489 3.785 -1.879 1.926 O8 TKJ 8 TKJ C9 C7 C 0 1 Y N N -8.298 26.547 14.175 -1.735 2.765 0.944 C9 TKJ 9 TKJ C10 C8 C 0 1 Y N N -9.057 27.177 15.143 -2.478 3.727 0.288 C10 TKJ 10 TKJ C11 C9 C 0 1 Y N N -8.446 28.100 15.951 -1.897 4.487 -0.713 C11 TKJ 11 TKJ C12 C10 C 0 1 Y N N -7.135 28.463 15.814 -0.572 4.282 -1.056 C12 TKJ 12 TKJ C13 C11 C 0 1 Y N N -6.371 27.827 14.854 0.170 3.319 -0.399 C13 TKJ 13 TKJ C14 C12 C 0 1 Y N N -6.947 26.844 14.067 -0.410 2.564 0.604 C14 TKJ 14 TKJ F15 F1 F 0 1 N N N -9.158 28.643 16.970 -2.624 5.428 -1.356 F15 TKJ 15 TKJ S16 S2 S 0 1 N N N -5.913 25.835 13.049 0.538 1.337 1.442 S16 TKJ 16 TKJ C17 C13 C 0 1 N N R -5.316 24.439 14.133 0.294 -0.170 0.462 C17 TKJ 17 TKJ C18 C14 C 0 1 Y N N -6.494 23.837 14.892 -1.169 -0.524 0.402 C18 TKJ 18 TKJ C19 C15 C 0 1 Y N N -6.703 24.111 16.239 -1.711 -1.380 1.343 C19 TKJ 19 TKJ C20 C16 C 0 1 Y N N -7.821 23.647 16.903 -3.052 -1.707 1.290 C20 TKJ 20 TKJ C21 C17 C 0 1 Y N N -8.756 22.896 16.222 -3.856 -1.175 0.292 C21 TKJ 21 TKJ C22 C18 C 0 1 Y N N -8.551 22.578 14.889 -3.310 -0.317 -0.651 C22 TKJ 22 TKJ C23 C19 C 0 1 Y N N -7.426 23.045 14.239 -1.969 0.011 -0.591 C23 TKJ 23 TKJ O24 O2 O 0 1 N N N -9.870 22.529 16.936 -5.175 -1.495 0.238 O24 TKJ 24 TKJ C25 C20 C 0 1 N N N -10.866 21.745 16.265 -5.942 -0.910 -0.817 C25 TKJ 25 TKJ C26 C21 C 0 1 Y N N -11.727 22.608 15.384 -7.372 -1.377 -0.717 C26 TKJ 26 TKJ C27 C22 C 0 1 Y N N -12.161 23.851 15.814 -8.283 -0.656 0.032 C27 TKJ 27 TKJ C28 C23 C 0 1 Y N N -13.052 24.588 15.055 -9.594 -1.084 0.124 C28 TKJ 28 TKJ C29 C24 C 0 1 Y N N -13.506 24.099 13.850 -9.994 -2.232 -0.533 C29 TKJ 29 TKJ C30 C25 C 0 1 Y N N -13.066 22.876 13.402 -9.083 -2.953 -1.282 C30 TKJ 30 TKJ C31 C26 C 0 1 Y N N -12.178 22.136 14.162 -7.773 -2.522 -1.379 C31 TKJ 31 TKJ O32 O3 O 0 1 N N N -6.735 25.268 12.015 1.879 1.793 1.331 O32 TKJ 32 TKJ O33 O4 O 0 1 N N N -4.764 26.614 12.666 -0.092 1.214 2.710 O33 TKJ 33 TKJ C34 C27 C 0 1 N N N -4.242 24.873 15.169 1.105 -1.338 1.063 C34 TKJ 34 TKJ N35 N1 N 0 1 N N N -2.954 24.480 14.619 2.375 -1.344 0.299 N35 TKJ 35 TKJ C36 C28 C 0 1 N N N -3.114 23.311 13.765 1.966 -1.053 -1.094 C36 TKJ 36 TKJ C37 C29 C 0 1 N N N -4.546 23.424 13.250 0.859 0.019 -0.962 C37 TKJ 37 TKJ O38 O5 O 0 1 N N N 3.760 24.036 13.703 8.597 -0.718 -2.065 O38 TKJ 38 TKJ O39 O6 O 0 1 N N N 2.969 25.464 15.551 8.285 -0.269 0.327 O39 TKJ 39 TKJ H1 H1 H 0 1 N N N -0.717 24.054 13.446 4.523 -1.729 -1.157 H1 TKJ 40 TKJ H2 H2 H 0 1 N N N 0.385 24.584 16.258 6.341 -1.893 1.276 H2 TKJ 41 TKJ H3 H3 H 0 1 N N N -0.430 23.077 15.719 5.562 -3.309 0.534 H3 TKJ 42 TKJ H4 H4 H 0 1 N N N 1.372 22.687 14.074 7.834 -3.053 -0.361 H4 TKJ 43 TKJ H5 H5 H 0 1 N N N 2.010 22.795 15.750 6.646 -2.721 -1.645 H5 TKJ 44 TKJ H6 H6 H 0 1 N N N 1.490 24.895 12.397 5.852 -0.065 -2.247 H6 TKJ 45 TKJ H7 H7 H 0 1 N N N 2.194 26.438 12.989 6.528 1.319 -1.351 H7 TKJ 46 TKJ H8 H8 H 0 1 N N N 0.478 26.561 14.744 4.371 0.677 -0.367 H8 TKJ 47 TKJ H9 H9 H 0 1 N N N -0.256 26.474 13.107 5.682 0.313 0.777 H9 TKJ 48 TKJ H10 H10 H 0 1 N N N -8.753 25.829 13.508 -2.188 2.172 1.725 H10 TKJ 49 TKJ H11 H11 H 0 1 N N N -10.106 26.948 15.260 -3.513 3.886 0.555 H11 TKJ 50 TKJ H12 H12 H 0 1 N N N -6.706 29.230 16.442 -0.118 4.874 -1.837 H12 TKJ 51 TKJ H13 H13 H 0 1 N N N -5.333 28.094 14.719 1.204 3.158 -0.666 H13 TKJ 52 TKJ H14 H14 H 0 1 N N N -5.975 24.700 16.778 -1.085 -1.794 2.119 H14 TKJ 53 TKJ H15 H15 H 0 1 N N N -7.963 23.871 17.950 -3.475 -2.376 2.025 H15 TKJ 54 TKJ H16 H16 H 0 1 N N N -9.268 21.967 14.361 -3.933 0.099 -1.429 H16 TKJ 55 TKJ H17 H17 H 0 1 N N N -7.269 22.788 13.202 -1.543 0.680 -1.325 H17 TKJ 56 TKJ H18 H18 H 0 1 N N N -11.501 21.251 17.015 -5.907 0.176 -0.733 H18 TKJ 57 TKJ H19 H19 H 0 1 N N N -10.368 20.983 15.647 -5.527 -1.214 -1.779 H19 TKJ 58 TKJ H20 H20 H 0 1 N N N -11.800 24.249 16.751 -7.970 0.241 0.546 H20 TKJ 59 TKJ H21 H21 H 0 1 N N N -13.393 25.550 15.408 -10.306 -0.521 0.710 H21 TKJ 60 TKJ H22 H22 H 0 1 N N N -14.204 24.674 13.260 -11.018 -2.567 -0.461 H22 TKJ 61 TKJ H23 H23 H 0 1 N N N -13.414 22.492 12.455 -9.395 -3.851 -1.795 H23 TKJ 62 TKJ H24 H24 H 0 1 N N N -11.832 21.179 13.799 -7.061 -3.085 -1.965 H24 TKJ 63 TKJ H25 H25 H 0 1 N N N -4.275 25.962 15.317 1.299 -1.161 2.121 H25 TKJ 64 TKJ H26 H26 H 0 1 N N N -4.415 24.367 16.130 0.573 -2.280 0.927 H26 TKJ 65 TKJ H27 H27 H 0 1 N N N -2.978 22.384 14.341 2.808 -0.661 -1.664 H27 TKJ 66 TKJ H28 H28 H 0 1 N N N -2.396 23.334 12.932 1.571 -1.950 -1.570 H28 TKJ 67 TKJ H29 H29 H 0 1 N N N -4.537 23.773 12.207 0.080 -0.146 -1.706 H29 TKJ 68 TKJ H30 H30 H 0 1 N N N -5.037 22.441 13.303 1.283 1.017 -1.071 H30 TKJ 69 # # 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 TKJ O32 S16 DOUB N N 1 TKJ O33 S16 DOUB N N 2 TKJ S16 C14 SING N N 3 TKJ S16 C17 SING N N 4 TKJ C37 C36 SING N N 5 TKJ C37 C17 SING N N 6 TKJ C5 C6 SING N N 7 TKJ C5 S4 SING N N 8 TKJ C30 C29 DOUB Y N 9 TKJ C30 C31 SING Y N 10 TKJ O38 S4 DOUB N N 11 TKJ C36 N35 SING N N 12 TKJ C29 C28 SING Y N 13 TKJ C6 C1 SING N N 14 TKJ C14 C9 DOUB Y N 15 TKJ C14 C13 SING Y N 16 TKJ C17 C18 SING N N 17 TKJ C17 C34 SING N N 18 TKJ C31 C26 DOUB Y N 19 TKJ C9 C10 SING Y N 20 TKJ C23 C22 DOUB Y N 21 TKJ C23 C18 SING Y N 22 TKJ C1 C7 SING N N 23 TKJ C1 C2 SING N N 24 TKJ S4 C3 SING N N 25 TKJ S4 O39 DOUB N N 26 TKJ N35 C7 SING N N 27 TKJ N35 C34 SING N N 28 TKJ C13 C12 DOUB Y N 29 TKJ C7 O8 DOUB N N 30 TKJ C22 C21 SING Y N 31 TKJ C18 C19 DOUB Y N 32 TKJ C3 C2 SING N N 33 TKJ C28 C27 DOUB Y N 34 TKJ C10 C11 DOUB Y N 35 TKJ C26 C27 SING Y N 36 TKJ C26 C25 SING N N 37 TKJ C12 C11 SING Y N 38 TKJ C11 F15 SING N N 39 TKJ C21 C20 DOUB Y N 40 TKJ C21 O24 SING N N 41 TKJ C19 C20 SING Y N 42 TKJ C25 O24 SING N N 43 TKJ C1 H1 SING N N 44 TKJ C2 H2 SING N N 45 TKJ C2 H3 SING N N 46 TKJ C3 H4 SING N N 47 TKJ C3 H5 SING N N 48 TKJ C5 H6 SING N N 49 TKJ C5 H7 SING N N 50 TKJ C6 H8 SING N N 51 TKJ C6 H9 SING N N 52 TKJ C9 H10 SING N N 53 TKJ C10 H11 SING N N 54 TKJ C12 H12 SING N N 55 TKJ C13 H13 SING N N 56 TKJ C19 H14 SING N N 57 TKJ C20 H15 SING N N 58 TKJ C22 H16 SING N N 59 TKJ C23 H17 SING N N 60 TKJ C25 H18 SING N N 61 TKJ C25 H19 SING N N 62 TKJ C27 H20 SING N N 63 TKJ C28 H21 SING N N 64 TKJ C29 H22 SING N N 65 TKJ C30 H23 SING N N 66 TKJ C31 H24 SING N N 67 TKJ C34 H25 SING N N 68 TKJ C34 H26 SING N N 69 TKJ C36 H27 SING N N 70 TKJ C36 H28 SING N N 71 TKJ C37 H29 SING N N 72 TKJ C37 H30 SING N N 73 # # 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 TKJ SMILES ACDLabs 12.01 "C5(C(=O)N4CC(S(c1ccc(F)cc1)(=O)=O)(c3ccc(OCc2ccccc2)cc3)CC4)CCS(CC5)(=O)=O" TKJ InChI InChI 1.03 "InChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2/t29-/m0/s1" TKJ InChIKey InChI 1.03 GHRPDEFVTTUXKB-LJAQVGFWSA-N TKJ SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)[S](=O)(=O)[C@]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4" TKJ SMILES CACTVS 3.385 "Fc1ccc(cc1)[S](=O)(=O)[C]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4" TKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc(cc2)[C@@]3(CCN(C3)C(=O)C4CCS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F" TKJ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc(cc2)C3(CCN(C3)C(=O)C4CCS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)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 TKJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione" TKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[1,1-bis(oxidanylidene)thian-4-yl]-[(3~{R})-3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TKJ "Create component" 2020-03-24 RCSB TKJ "Initial release" 2020-04-29 RCSB ##