data_5DT # _chem_comp.id 5DT _chem_comp.name "2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 F3 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-11 _chem_comp.pdbx_modified_date 2016-09-23 _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 452.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DT _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 5DOG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5DT F32 F1 F 0 1 N N N 17.276 5.072 12.777 -0.002 -1.456 1.015 F32 5DT 1 5DT C6 C1 C 0 1 Y N N 16.529 5.069 13.910 -0.134 -0.140 0.739 C6 5DT 2 5DT C1 C2 C 0 1 Y N N 16.018 6.277 14.383 0.860 0.754 1.116 C1 5DT 3 5DT S11 S1 S 0 1 N N N 16.344 7.750 13.436 2.296 0.172 1.954 S11 5DT 4 5DT C21 C3 C 0 1 N N N 17.606 8.383 14.586 3.437 -0.206 0.595 C21 5DT 5 5DT C24 C4 C 0 1 N N N 18.947 8.208 13.939 4.755 -0.732 1.167 C24 5DT 6 5DT C29 C5 C 0 1 Y N N 19.873 9.354 14.070 5.703 -1.046 0.038 C29 5DT 7 5DT C28 C6 C 0 1 Y N N 20.919 9.400 13.136 5.708 -2.306 -0.529 C28 5DT 8 5DT C27 C7 C 0 1 Y N N 21.883 10.399 13.164 6.577 -2.595 -1.564 C27 5DT 9 5DT C31 C8 C 0 1 Y N N 19.793 10.336 15.072 6.563 -0.072 -0.433 C31 5DT 10 5DT C30 C9 C 0 1 Y N N 20.753 11.366 15.093 7.432 -0.361 -1.469 C30 5DT 11 5DT C26 C10 C 0 1 Y N N 21.783 11.401 14.148 7.441 -1.623 -2.033 C26 5DT 12 5DT C5 C11 C 0 1 Y N N 16.347 3.872 14.601 -1.263 0.321 0.073 C5 5DT 13 5DT C4 C12 C 0 1 Y N N 15.566 3.938 15.802 -1.398 1.673 -0.210 C4 5DT 14 5DT S7 S2 S 0 1 N N N 15.185 2.484 16.802 -2.829 2.257 -1.056 S7 5DT 15 5DT O9 O1 O 0 1 N N N 13.632 2.422 16.836 -3.349 1.149 -1.777 O9 5DT 16 5DT N10 N1 N 0 1 N N N 15.897 1.121 15.981 -3.957 2.637 0.096 N10 5DT 17 5DT O8 O2 O 0 1 N N N 15.660 2.623 18.249 -2.458 3.482 -1.673 O8 5DT 18 5DT C3 C13 C 0 1 Y N N 15.031 5.159 16.247 -0.408 2.564 0.171 C3 5DT 19 5DT F12 F2 F 0 1 N N N 14.303 5.185 17.396 -0.543 3.880 -0.104 F12 5DT 20 5DT C2 C14 C 0 1 Y N N 15.260 6.338 15.541 0.720 2.108 0.830 C2 5DT 21 5DT F13 F3 F 0 1 N N N 14.747 7.530 15.984 1.687 2.978 1.197 F13 5DT 22 5DT N25 N2 N 0 1 N N N 16.910 2.699 14.003 -2.264 -0.578 -0.314 N25 5DT 23 5DT C14 C15 C 0 1 N N N 16.399 2.213 12.723 -2.828 -1.271 0.852 C14 5DT 24 5DT C15 C16 C 0 1 Y N N 17.261 1.144 12.118 -3.900 -2.228 0.398 C15 5DT 25 5DT C20 C17 C 0 1 Y N N 16.908 -0.210 12.215 -3.570 -3.531 0.074 C20 5DT 26 5DT C19 C18 C 0 1 Y N N 17.743 -1.243 11.707 -4.553 -4.409 -0.344 C19 5DT 27 5DT C18 C19 C 0 1 Y N N 18.922 -0.891 11.122 -5.865 -3.984 -0.437 C18 5DT 28 5DT C17 C20 C 0 1 Y N N 19.302 0.461 11.028 -6.195 -2.681 -0.113 C17 5DT 29 5DT C16 C21 C 0 1 Y N N 18.476 1.486 11.520 -5.213 -1.805 0.310 C16 5DT 30 5DT H1 H1 H 0 1 N N N 17.425 9.449 14.790 2.994 -0.964 -0.051 H1 5DT 31 5DT H2 H2 H 0 1 N N N 17.569 7.818 15.529 3.626 0.698 0.018 H2 5DT 32 5DT H3 H3 H 0 1 N N N 18.784 8.025 12.867 5.199 0.026 1.814 H3 5DT 33 5DT H4 H4 H 0 1 N N N 19.429 7.329 14.392 4.566 -1.636 1.745 H4 5DT 34 5DT H5 H5 H 0 1 N N N 20.976 8.637 12.374 5.033 -3.066 -0.163 H5 5DT 35 5DT H6 H6 H 0 1 N N N 22.691 10.407 12.447 6.581 -3.580 -2.007 H6 5DT 36 5DT H7 H7 H 0 1 N N N 19.008 10.301 15.813 6.556 0.914 0.007 H7 5DT 37 5DT H8 H8 H 0 1 N N N 20.693 12.137 15.847 8.104 0.400 -1.838 H8 5DT 38 5DT H9 H9 H 0 1 N N N 22.507 12.202 14.173 8.120 -1.848 -2.842 H9 5DT 39 5DT H10 H10 H 0 1 N N N 15.712 0.286 16.499 -4.603 3.341 -0.072 H10 5DT 40 5DT H11 H11 H 0 1 N N N 15.502 1.040 15.066 -3.972 2.156 0.938 H11 5DT 41 5DT H12 H12 H 0 1 N N N 16.793 1.955 14.661 -1.914 -1.238 -0.992 H12 5DT 42 5DT H13 H13 H 0 1 N N N 16.346 3.059 12.022 -2.040 -1.824 1.363 H13 5DT 43 5DT H14 H14 H 0 1 N N N 15.390 1.803 12.881 -3.260 -0.539 1.535 H14 5DT 44 5DT H15 H15 H 0 1 N N N 15.975 -0.476 12.689 -2.545 -3.863 0.146 H15 5DT 45 5DT H16 H16 H 0 1 N N N 17.450 -2.280 11.783 -4.296 -5.427 -0.597 H16 5DT 46 5DT H17 H17 H 0 1 N N N 19.572 -1.657 10.726 -6.633 -4.670 -0.763 H17 5DT 47 5DT H18 H18 H 0 1 N N N 20.246 0.715 10.569 -7.220 -2.349 -0.186 H18 5DT 48 5DT H19 H19 H 0 1 N N N 18.776 2.520 11.437 -5.470 -0.787 0.563 H19 5DT 49 # 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 5DT C17 C18 DOUB Y N 1 5DT C17 C16 SING Y N 2 5DT C18 C19 SING Y N 3 5DT C16 C15 DOUB Y N 4 5DT C19 C20 DOUB Y N 5 5DT C15 C20 SING Y N 6 5DT C15 C14 SING N N 7 5DT C14 N25 SING N N 8 5DT F32 C6 SING N N 9 5DT C28 C27 DOUB Y N 10 5DT C28 C29 SING Y N 11 5DT C27 C26 SING Y N 12 5DT S11 C1 SING N N 13 5DT S11 C21 SING N N 14 5DT C6 C1 DOUB Y N 15 5DT C6 C5 SING Y N 16 5DT C24 C29 SING N N 17 5DT C24 C21 SING N N 18 5DT N25 C5 SING N N 19 5DT C29 C31 DOUB Y N 20 5DT C26 C30 DOUB Y N 21 5DT C1 C2 SING Y N 22 5DT C5 C4 DOUB Y N 23 5DT C31 C30 SING Y N 24 5DT C2 F13 SING N N 25 5DT C2 C3 DOUB Y N 26 5DT C4 C3 SING Y N 27 5DT C4 S7 SING N N 28 5DT N10 S7 SING N N 29 5DT C3 F12 SING N N 30 5DT S7 O9 DOUB N N 31 5DT S7 O8 DOUB N N 32 5DT C21 H1 SING N N 33 5DT C21 H2 SING N N 34 5DT C24 H3 SING N N 35 5DT C24 H4 SING N N 36 5DT C28 H5 SING N N 37 5DT C27 H6 SING N N 38 5DT C31 H7 SING N N 39 5DT C30 H8 SING N N 40 5DT C26 H9 SING N N 41 5DT N10 H10 SING N N 42 5DT N10 H11 SING N N 43 5DT N25 H12 SING N N 44 5DT C14 H13 SING N N 45 5DT C14 H14 SING N N 46 5DT C20 H15 SING N N 47 5DT C19 H16 SING N N 48 5DT C18 H17 SING N N 49 5DT C17 H18 SING N N 50 5DT C16 H19 SING N N 51 # 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 5DT SMILES ACDLabs 12.01 "Fc1c(c(c(c(c1NCc2ccccc2)S(=O)(=O)N)F)F)SCCc3ccccc3" 5DT InChI InChI 1.03 "InChI=1S/C21H19F3N2O2S2/c22-16-17(23)21(30(25,27)28)19(26-13-15-9-5-2-6-10-15)18(24)20(16)29-12-11-14-7-3-1-4-8-14/h1-10,26H,11-13H2,(H2,25,27,28)" 5DT InChIKey InChI 1.03 WZQASQFQJUZSSE-UHFFFAOYSA-N 5DT SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NCc3ccccc3" 5DT SMILES CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NCc3ccccc3" 5DT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NCc3ccccc3)F" 5DT SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NCc3ccccc3)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 5DT "SYSTEMATIC NAME" ACDLabs 12.01 "2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide" 5DT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,3,5-tris(fluoranyl)-4-(2-phenylethylsulfanyl)-6-[(phenylmethyl)amino]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5DT "Create component" 2015-09-11 EBI 5DT "Initial release" 2016-09-28 RCSB #