data_ETK # _chem_comp.id ETK _chem_comp.name "4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 F3 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2018-06-29 _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 516.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ETK _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 6G9U _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 ETK F14 F1 F 0 1 N N N 8.843 -29.840 -59.944 0.087 2.383 -2.378 F14 ETK 1 ETK C11 C1 C 0 1 Y N N 9.597 -28.901 -59.355 -0.615 1.718 -1.435 C11 ETK 2 ETK C10 C2 C 0 1 Y N N 10.807 -28.396 -59.972 -0.349 0.375 -1.189 C10 ETK 3 ETK S16 S1 S 0 1 N N N 11.267 -29.021 -61.480 0.902 -0.459 -2.106 S16 ETK 4 ETK C17 C3 C 0 1 N N N 12.007 -30.588 -61.003 2.390 -0.192 -1.104 C17 ETK 5 ETK C18 C4 C 0 1 N N N 13.352 -30.487 -60.259 3.587 -0.867 -1.777 C18 ETK 6 ETK C19 C5 C 0 1 Y N N 14.427 -30.113 -61.240 4.823 -0.646 -0.944 C19 ETK 7 ETK C24 C6 C 0 1 Y N N 14.748 -31.037 -62.242 5.613 0.468 -1.167 C24 ETK 8 ETK C23 C7 C 0 1 Y N N 15.719 -30.716 -63.178 6.742 0.680 -0.404 C23 ETK 9 ETK C22 C8 C 0 1 Y N N 16.373 -29.481 -63.139 7.088 -0.233 0.594 C22 ETK 10 ETK C25 C9 C 0 1 N N N 17.396 -29.184 -64.207 8.296 -0.012 1.415 C25 ETK 11 ETK O27 O1 O 0 1 N N N 17.857 -28.034 -64.342 8.627 -0.895 2.378 O27 ETK 12 ETK O26 O2 O 0 1 N N N 17.712 -30.089 -64.996 8.991 0.965 1.223 O26 ETK 13 ETK C21 C10 C 0 1 Y N N 16.052 -28.548 -62.136 6.287 -1.355 0.813 C21 ETK 14 ETK C20 C11 C 0 1 Y N N 15.079 -28.871 -61.182 5.160 -1.554 0.043 C20 ETK 15 ETK C12 C12 C 0 1 Y N N 9.185 -28.396 -58.039 -1.595 2.375 -0.709 C12 ETK 16 ETK F13 F2 F 0 1 N N N 8.079 -28.901 -57.525 -1.848 3.680 -0.946 F13 ETK 17 ETK C7 C13 C 0 1 Y N N 9.908 -27.348 -57.297 -2.315 1.695 0.258 C7 ETK 18 ETK S4 S2 S 0 1 N N N 9.274 -26.893 -55.847 -3.561 2.535 1.179 S4 ETK 19 ETK O5 O3 O 0 1 N N N 9.562 -27.917 -54.858 -3.233 3.917 1.131 O5 ETK 20 ETK N1 N1 N 0 1 N N N 7.704 -26.733 -56.045 -4.984 2.363 0.349 N1 ETK 21 ETK O6 O4 O 0 1 N N N 9.872 -25.649 -55.458 -3.716 1.815 2.394 O6 ETK 22 ETK C8 C14 C 0 1 Y N N 11.142 -26.824 -57.940 -2.057 0.353 0.504 C8 ETK 23 ETK C9 C15 C 0 1 Y N N 11.580 -27.364 -59.266 -1.071 -0.308 -0.218 C9 ETK 24 ETK F15 F3 F 0 1 N N N 12.670 -26.891 -59.858 -0.815 -1.612 0.024 F15 ETK 25 ETK N58 N2 N 0 1 N N N 11.917 -25.986 -57.230 -2.787 -0.333 1.482 N58 ETK 26 ETK C28 C16 C 0 1 N N N 13.365 -26.133 -57.115 -3.516 -1.466 0.898 C28 ETK 27 ETK C35 C17 C 0 1 N N N 13.592 -27.438 -56.327 -4.853 -0.978 0.337 C35 ETK 28 ETK C34 C18 C 0 1 N N N 15.009 -28.010 -56.358 -5.428 -2.037 -0.605 C34 ETK 29 ETK C33 C19 C 0 1 N N N 15.809 -27.822 -55.068 -4.317 -2.570 -1.513 C33 ETK 30 ETK C32 C20 C 0 1 N N N 15.550 -26.526 -54.277 -4.039 -4.035 -1.172 C32 ETK 31 ETK C31 C21 C 0 1 N N N 16.031 -25.248 -54.955 -3.234 -4.112 0.127 C31 ETK 32 ETK C30 C22 C 0 1 N N N 15.452 -24.854 -56.321 -4.159 -3.844 1.316 C30 ETK 33 ETK C29 C23 C 0 1 N N N 13.925 -24.934 -56.370 -3.770 -2.520 1.977 C29 ETK 34 ETK H1 H1 H 0 1 N N N 11.296 -31.113 -60.348 2.580 0.877 -1.013 H1 ETK 35 ETK H2 H2 H 0 1 N N N 12.169 -31.179 -61.917 2.242 -0.621 -0.112 H2 ETK 36 ETK H3 H3 H 0 1 N N N 13.593 -31.457 -59.800 3.397 -1.937 -1.868 H3 ETK 37 ETK H4 H4 H 0 1 N N N 13.283 -29.717 -59.476 3.735 -0.439 -2.769 H4 ETK 38 ETK H5 H5 H 0 1 N N N 14.244 -31.991 -62.285 5.344 1.173 -1.939 H5 ETK 39 ETK H6 H6 H 0 1 N N N 15.974 -31.430 -63.948 7.358 1.550 -0.579 H6 ETK 40 ETK H7 H7 H 0 1 N N N 18.435 -28.011 -65.095 9.426 -0.708 2.889 H7 ETK 41 ETK H8 H8 H 0 1 N N N 16.552 -27.591 -62.102 6.549 -2.065 1.584 H8 ETK 42 ETK H9 H9 H 0 1 N N N 14.831 -28.166 -60.403 4.536 -2.420 0.215 H9 ETK 43 ETK H10 H10 H 0 1 N N N 7.285 -26.456 -55.180 -5.002 1.866 -0.484 H10 ETK 44 ETK H11 H11 H 0 1 N N N 7.525 -26.037 -56.740 -5.799 2.758 0.696 H11 ETK 45 ETK H12 H12 H 0 1 N N N 11.764 -25.077 -57.618 -2.186 -0.637 2.234 H12 ETK 46 ETK H13 H13 H 0 1 N N N 13.832 -26.212 -58.108 -2.923 -1.904 0.095 H13 ETK 47 ETK H14 H14 H 0 1 N N N 13.332 -27.244 -55.276 -5.550 -0.805 1.157 H14 ETK 48 ETK H15 H15 H 0 1 N N N 12.914 -28.200 -56.738 -4.699 -0.049 -0.212 H15 ETK 49 ETK H16 H16 H 0 1 N N N 14.937 -29.089 -56.561 -5.843 -2.858 -0.020 H16 ETK 50 ETK H17 H17 H 0 1 N N N 15.558 -27.519 -57.175 -6.214 -1.592 -1.216 H17 ETK 51 ETK H18 H18 H 0 1 N N N 15.577 -28.669 -54.405 -4.630 -2.492 -2.554 H18 ETK 52 ETK H19 H19 H 0 1 N N N 16.877 -27.844 -55.332 -3.411 -1.983 -1.361 H19 ETK 53 ETK H20 H20 H 0 1 N N N 14.466 -26.438 -54.113 -4.983 -4.565 -1.047 H20 ETK 54 ETK H21 H21 H 0 1 N N N 16.062 -26.611 -53.307 -3.469 -4.494 -1.980 H21 ETK 55 ETK H22 H22 H 0 1 N N N 17.119 -25.344 -55.084 -2.796 -5.105 0.225 H22 ETK 56 ETK H23 H23 H 0 1 N N N 15.816 -24.419 -54.265 -2.441 -3.364 0.108 H23 ETK 57 ETK H24 H24 H 0 1 N N N 15.863 -25.531 -57.084 -5.191 -3.786 0.968 H24 ETK 58 ETK H25 H25 H 0 1 N N N 15.756 -23.821 -56.546 -4.064 -4.653 2.040 H25 ETK 59 ETK H26 H26 H 0 1 N N N 13.552 -24.023 -56.861 -2.865 -2.661 2.568 H26 ETK 60 ETK H27 H27 H 0 1 N N N 13.553 -24.972 -55.336 -4.579 -2.187 2.627 H27 ETK 61 # 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 ETK O26 C25 DOUB N N 1 ETK O27 C25 SING N N 2 ETK C25 C22 SING N N 3 ETK C23 C22 DOUB Y N 4 ETK C23 C24 SING Y N 5 ETK C22 C21 SING Y N 6 ETK C24 C19 DOUB Y N 7 ETK C21 C20 DOUB Y N 8 ETK S16 C17 SING N N 9 ETK S16 C10 SING N N 10 ETK C19 C20 SING Y N 11 ETK C19 C18 SING N N 12 ETK C17 C18 SING N N 13 ETK C10 C11 DOUB Y N 14 ETK C10 C9 SING Y N 15 ETK F14 C11 SING N N 16 ETK F15 C9 SING N N 17 ETK C11 C12 SING Y N 18 ETK C9 C8 DOUB Y N 19 ETK C12 F13 SING N N 20 ETK C12 C7 DOUB Y N 21 ETK C8 C7 SING Y N 22 ETK C8 N58 SING N N 23 ETK C7 S4 SING N N 24 ETK N58 C28 SING N N 25 ETK C28 C29 SING N N 26 ETK C28 C35 SING N N 27 ETK C29 C30 SING N N 28 ETK C34 C35 SING N N 29 ETK C34 C33 SING N N 30 ETK C30 C31 SING N N 31 ETK N1 S4 SING N N 32 ETK S4 O6 DOUB N N 33 ETK S4 O5 DOUB N N 34 ETK C33 C32 SING N N 35 ETK C31 C32 SING N N 36 ETK C17 H1 SING N N 37 ETK C17 H2 SING N N 38 ETK C18 H3 SING N N 39 ETK C18 H4 SING N N 40 ETK C24 H5 SING N N 41 ETK C23 H6 SING N N 42 ETK O27 H7 SING N N 43 ETK C21 H8 SING N N 44 ETK C20 H9 SING N N 45 ETK N1 H10 SING N N 46 ETK N1 H11 SING N N 47 ETK N58 H12 SING N N 48 ETK C28 H13 SING N N 49 ETK C35 H14 SING N N 50 ETK C35 H15 SING N N 51 ETK C34 H16 SING N N 52 ETK C34 H17 SING N N 53 ETK C33 H18 SING N N 54 ETK C33 H19 SING N N 55 ETK C32 H20 SING N N 56 ETK C32 H21 SING N N 57 ETK C31 H22 SING N N 58 ETK C31 H23 SING N N 59 ETK C30 H24 SING N N 60 ETK C30 H25 SING N N 61 ETK C29 H26 SING N N 62 ETK C29 H27 SING N N 63 # 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 ETK InChI InChI 1.03 "InChI=1S/C23H27F3N2O4S2/c24-17-18(25)22(34(27,31)32)20(28-16-6-4-2-1-3-5-7-16)19(26)21(17)33-13-12-14-8-10-15(11-9-14)23(29)30/h8-11,16,28H,1-7,12-13H2,(H,29,30)(H2,27,31,32)" ETK InChIKey InChI 1.03 NSPLIZZJJJBIDP-UHFFFAOYSA-N ETK SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCC3" ETK SMILES CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCC3" ETK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCC3)F)C(=O)O" ETK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCC3)F)C(=O)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 ETK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ETK "Create component" 2018-04-11 RCSB ETK "Initial release" 2018-07-04 RCSB #