data_EF5 # _chem_comp.id EF5 _chem_comp.name "2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 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 2018-03-16 _chem_comp.pdbx_modified_date 2018-07-13 _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 490.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EF5 _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 6G05 _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 EF5 C1 C1 C 0 1 Y N N 14.043 -5.623 12.117 3.424 1.122 -0.209 C1 EF5 1 EF5 C3 C2 C 0 1 Y N N 16.186 -5.139 11.524 1.255 1.557 0.101 C3 EF5 2 EF5 C11 C3 C 0 1 Y N N 20.150 -3.243 8.051 -4.033 1.036 1.569 C11 EF5 3 EF5 C12 C4 C 0 1 Y N N 19.972 -2.933 6.702 -5.189 0.301 1.381 C12 EF5 4 EF5 C13 C5 C 0 1 Y N N 19.072 -3.647 5.904 -5.849 0.350 0.168 C13 EF5 5 EF5 C14 C6 C 0 1 Y N N 18.348 -4.710 6.468 -5.353 1.133 -0.858 C14 EF5 6 EF5 C15 C7 C 0 1 Y N N 18.525 -5.032 7.819 -4.198 1.868 -0.670 C15 EF5 7 EF5 C19 C8 C 0 1 N N N 13.224 -3.613 13.515 3.696 -1.194 -1.097 C19 EF5 8 EF5 C20 C9 C 0 1 Y N N 11.725 -3.621 13.297 4.253 -2.169 -0.134 C20 EF5 9 EF5 C22 C10 C 0 1 Y N N 12.855 -6.554 12.065 4.867 1.452 -0.191 C22 EF5 10 EF5 C23 C11 C 0 1 Y N N 12.525 -7.125 10.819 5.687 1.069 -1.253 C23 EF5 11 EF5 C24 C12 C 0 1 Y N N 11.419 -7.985 10.718 7.031 1.379 -1.229 C24 EF5 12 EF5 C25 C13 C 0 1 Y N N 10.649 -8.269 11.859 7.567 2.067 -0.156 C25 EF5 13 EF5 C26 C14 C 0 1 Y N N 10.977 -7.693 13.101 6.759 2.450 0.901 C26 EF5 14 EF5 C27 C15 C 0 1 Y N N 12.080 -6.830 13.208 5.412 2.151 0.886 C27 EF5 15 EF5 C28 C16 C 0 1 Y N N 10.877 -3.587 14.417 5.105 -3.183 -0.577 C28 EF5 16 EF5 C29 C17 C 0 1 Y N N 9.490 -3.589 14.227 5.622 -4.089 0.326 C29 EF5 17 EF5 C30 C18 C 0 1 Y N N 8.966 -3.617 12.929 5.297 -3.995 1.668 C30 EF5 18 EF5 N2 N1 N 0 1 Y N N 15.250 -5.959 11.427 2.487 1.965 0.169 N2 EF5 19 EF5 S4 S1 S 0 1 Y N N 15.769 -3.726 12.441 1.175 -0.046 -0.485 S4 EF5 20 EF5 C5 C19 C 0 1 Y N N 14.181 -4.416 12.716 2.930 -0.099 -0.631 C5 EF5 21 EF5 N6 N2 N 0 1 N N N 17.395 -5.297 10.947 0.156 2.316 0.461 N6 EF5 22 EF5 C7 C20 C 0 1 N N N 18.289 -4.307 10.759 -1.083 1.798 0.359 C7 EF5 23 EF5 O8 O1 O 0 1 N N N 18.089 -3.144 11.100 -1.236 0.666 -0.049 O8 EF5 24 EF5 C9 C21 C 0 1 N N N 19.598 -4.667 10.090 -2.281 2.625 0.751 C9 EF5 25 EF5 C10 C22 C 0 1 Y N N 19.430 -4.303 8.617 -3.537 1.819 0.544 C10 EF5 26 EF5 S16 S2 S 0 1 N N N 18.880 -3.226 4.182 -7.322 -0.587 -0.072 S16 EF5 27 EF5 O17 O2 O 0 1 N N N 20.191 -2.888 3.639 -7.859 -0.735 1.235 O17 EF5 28 EF5 O18 O3 O 0 1 N N N 18.175 -4.309 3.520 -8.029 0.124 -1.079 O18 EF5 29 EF5 O21 O4 O 0 1 N N N 13.656 -2.860 14.372 3.898 -1.333 -2.290 O21 EF5 30 EF5 C31 C23 C 0 1 Y N N 9.806 -3.660 11.805 4.453 -2.992 2.113 C31 EF5 31 EF5 C32 C24 C 0 1 Y N N 11.191 -3.652 12.000 3.934 -2.077 1.222 C32 EF5 32 EF5 C33 C25 C 0 1 N N N 17.896 -1.729 4.191 -6.744 -2.184 -0.708 C33 EF5 33 EF5 C34 C26 C 0 1 N N N 16.618 -1.924 5.053 -7.945 -3.098 -0.960 C34 EF5 34 EF5 H1 H1 H 0 1 N N N 20.838 -2.670 8.654 -3.519 1.001 2.519 H1 EF5 35 EF5 H2 H2 H 0 1 N N N 20.541 -2.125 6.265 -5.576 -0.311 2.182 H2 EF5 36 EF5 H3 H3 H 0 1 N N N 17.657 -5.277 5.862 -5.869 1.171 -1.806 H3 EF5 37 EF5 H4 H4 H 0 1 N N N 17.963 -5.846 8.253 -3.810 2.480 -1.471 H4 EF5 38 EF5 H5 H5 H 0 1 N N N 13.120 -6.902 9.946 5.270 0.530 -2.091 H5 EF5 39 EF5 H6 H6 H 0 1 N N N 11.161 -8.427 9.767 7.667 1.083 -2.051 H6 EF5 40 EF5 H7 H7 H 0 1 N N N 9.801 -8.933 11.783 8.620 2.307 -0.142 H7 EF5 41 EF5 H8 H8 H 0 1 N N N 10.380 -7.915 13.973 7.183 2.987 1.736 H8 EF5 42 EF5 H9 H9 H 0 1 N N N 12.331 -6.382 14.158 4.782 2.455 1.709 H9 EF5 43 EF5 H10 H10 H 0 1 N N N 11.291 -3.560 15.414 5.359 -3.257 -1.624 H10 EF5 44 EF5 H11 H11 H 0 1 N N N 8.826 -3.569 15.079 6.280 -4.874 -0.015 H11 EF5 45 EF5 H12 H12 H 0 1 N N N 7.895 -3.605 12.790 5.704 -4.707 2.371 H12 EF5 46 EF5 H13 H13 H 0 1 N N N 17.645 -6.214 10.637 0.278 3.222 0.787 H13 EF5 47 EF5 H14 H14 H 0 1 N N N 19.799 -5.743 10.198 -2.199 2.908 1.800 H14 EF5 48 EF5 H15 H15 H 0 1 N N N 20.425 -4.093 10.534 -2.319 3.523 0.134 H15 EF5 49 EF5 H16 H16 H 0 1 N N N 9.391 -3.699 10.809 4.207 -2.922 3.162 H16 EF5 50 EF5 H17 H17 H 0 1 N N N 11.853 -3.670 11.147 3.276 -1.295 1.570 H17 EF5 51 EF5 H18 H18 H 0 1 N N N 18.493 -0.906 4.610 -6.203 -2.030 -1.642 H18 EF5 52 EF5 H19 H19 H 0 1 N N N 17.603 -1.482 3.160 -6.081 -2.648 0.022 H19 EF5 53 EF5 H20 H20 H 0 1 N N N 16.026 -0.997 5.048 -8.485 -3.253 -0.026 H20 EF5 54 EF5 H21 H21 H 0 1 N N N 16.016 -2.745 4.636 -8.608 -2.634 -1.690 H21 EF5 55 EF5 H22 H22 H 0 1 N N N 16.906 -2.169 6.086 -7.598 -4.058 -1.342 H22 EF5 56 # 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 EF5 O18 S16 DOUB N N 1 EF5 O17 S16 DOUB N N 2 EF5 S16 C33 SING N N 3 EF5 S16 C13 SING N N 4 EF5 C33 C34 SING N N 5 EF5 C13 C14 DOUB Y N 6 EF5 C13 C12 SING Y N 7 EF5 C14 C15 SING Y N 8 EF5 C12 C11 DOUB Y N 9 EF5 C15 C10 DOUB Y N 10 EF5 C11 C10 SING Y N 11 EF5 C10 C9 SING N N 12 EF5 C9 C7 SING N N 13 EF5 C24 C23 DOUB Y N 14 EF5 C24 C25 SING Y N 15 EF5 C7 N6 SING N N 16 EF5 C7 O8 DOUB N N 17 EF5 C23 C22 SING Y N 18 EF5 N6 C3 SING N N 19 EF5 N2 C3 DOUB Y N 20 EF5 N2 C1 SING Y N 21 EF5 C3 S4 SING Y N 22 EF5 C31 C32 DOUB Y N 23 EF5 C31 C30 SING Y N 24 EF5 C25 C26 DOUB Y N 25 EF5 C32 C20 SING Y N 26 EF5 C22 C1 SING N N 27 EF5 C22 C27 DOUB Y N 28 EF5 C1 C5 DOUB Y N 29 EF5 S4 C5 SING Y N 30 EF5 C5 C19 SING N N 31 EF5 C30 C29 DOUB Y N 32 EF5 C26 C27 SING Y N 33 EF5 C20 C19 SING N N 34 EF5 C20 C28 DOUB Y N 35 EF5 C19 O21 DOUB N N 36 EF5 C29 C28 SING Y N 37 EF5 C11 H1 SING N N 38 EF5 C12 H2 SING N N 39 EF5 C14 H3 SING N N 40 EF5 C15 H4 SING N N 41 EF5 C23 H5 SING N N 42 EF5 C24 H6 SING N N 43 EF5 C25 H7 SING N N 44 EF5 C26 H8 SING N N 45 EF5 C27 H9 SING N N 46 EF5 C28 H10 SING N N 47 EF5 C29 H11 SING N N 48 EF5 C30 H12 SING N N 49 EF5 N6 H13 SING N N 50 EF5 C9 H14 SING N N 51 EF5 C9 H15 SING N N 52 EF5 C31 H16 SING N N 53 EF5 C32 H17 SING N N 54 EF5 C33 H18 SING N N 55 EF5 C33 H19 SING N N 56 EF5 C34 H20 SING N N 57 EF5 C34 H21 SING N N 58 EF5 C34 H22 SING N N 59 # 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 EF5 InChI InChI 1.03 "InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)" EF5 InChIKey InChI 1.03 MDMLFHGEDDZHNU-UHFFFAOYSA-N EF5 SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1" EF5 SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1" EF5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4" EF5 SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4" # 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 EF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]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 EF5 "Create component" 2018-03-16 EBI EF5 "Initial release" 2018-07-18 RCSB #