data_8Y2 # _chem_comp.id 8Y2 _chem_comp.name "2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 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 2017-03-23 _chem_comp.pdbx_modified_date 2018-08-17 _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 492.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8Y2 _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 5NI8 _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 8Y2 C1 C1 C 0 1 Y N N -24.038 11.822 -13.723 4.746 -5.175 0.287 C1 8Y2 1 8Y2 C2 C2 C 0 1 Y N N -25.158 12.424 -14.262 5.083 -4.627 -0.937 C2 8Y2 2 8Y2 C3 C3 C 0 1 Y N N -23.811 10.477 -13.940 4.928 -4.444 1.446 C3 8Y2 3 8Y2 C7 C4 C 0 1 Y N N -24.702 9.748 -14.704 5.450 -3.166 1.381 C7 8Y2 4 8Y2 C8 C5 C 0 1 Y N N -28.170 -0.132 -14.450 -4.132 0.155 1.558 C8 8Y2 5 8Y2 C9 C6 C 0 1 Y N N -26.737 -1.027 -12.746 -4.507 1.809 -0.131 C9 8Y2 6 8Y2 C10 C7 C 0 1 Y N N -27.640 -1.010 -15.372 -5.239 -0.546 1.117 C10 8Y2 7 8Y2 C11 C8 C 0 1 Y N N -26.200 -1.913 -13.660 -5.617 1.111 -0.569 C11 8Y2 8 8Y2 C12 C9 C 0 1 Y N N -28.894 4.822 -14.663 2.239 2.211 0.463 C12 8Y2 9 8Y2 C13 C10 C 0 1 Y N N -29.951 8.415 -18.100 7.298 2.637 -0.146 C13 8Y2 10 8Y2 C14 C11 C 0 1 Y N N -27.149 6.292 -14.388 2.759 0.659 -1.160 C14 8Y2 11 8Y2 C15 C12 C 0 1 Y N N -28.809 6.896 -16.156 4.648 2.002 -0.268 C15 8Y2 12 8Y2 C16 C13 C 0 1 Y N N -28.297 6.036 -15.108 3.218 1.614 -0.331 C16 8Y2 13 8Y2 C19 C14 C 0 1 Y N N -26.668 -1.896 -14.961 -5.982 -0.068 0.054 C19 8Y2 14 8Y2 C20 C15 C 0 1 Y N N -28.595 8.267 -16.259 5.644 1.027 -0.130 C20 8Y2 15 8Y2 C21 C16 C 0 1 Y N N -28.209 4.188 -13.653 1.002 1.739 0.275 C21 8Y2 16 8Y2 C22 C17 C 0 1 N N N -27.676 2.157 -12.369 -1.337 1.629 0.686 C22 8Y2 17 8Y2 C24 C18 C 0 1 N N N -28.308 0.809 -12.163 -2.565 2.102 1.421 C24 8Y2 18 8Y2 C4 C19 C 0 1 Y N N -30.222 7.062 -18.088 6.374 3.654 -0.283 C4 8Y2 19 8Y2 C5 C20 C 0 1 Y N N -29.636 6.307 -17.098 5.024 3.343 -0.346 C5 8Y2 20 8Y2 C6 C21 C 0 1 Y N N -26.055 11.692 -15.016 5.606 -3.349 -1.001 C6 8Y2 21 8Y2 C17 C22 C 0 1 Y N N -27.729 -0.149 -13.141 -3.768 1.334 0.936 C17 8Y2 22 8Y2 C18 C23 C 0 1 Y N N -25.826 10.349 -15.239 5.792 -2.619 0.158 C18 8Y2 23 8Y2 C23 C24 C 0 1 N N N -24.421 -0.929 -16.978 -10.067 -0.996 0.059 C23 8Y2 24 8Y2 C25 C25 C 0 1 N N N -26.762 9.549 -16.083 6.363 -1.226 0.089 C25 8Y2 25 8Y2 C26 C26 C 0 1 N N N -24.366 -2.379 -16.524 -8.770 -0.291 0.461 C26 8Y2 26 8Y2 N27 N1 N 0 1 Y N N -29.150 9.034 -17.217 6.918 1.374 -0.074 N27 8Y2 27 8Y2 N28 N2 N 0 1 N N N -28.553 3.011 -13.010 -0.137 2.177 0.957 N28 8Y2 28 8Y2 O29 O1 O 0 1 N N N -26.541 2.373 -11.979 -1.430 0.754 -0.150 O29 8Y2 29 8Y2 O30 O2 O 0 1 N N N -25.780 -4.266 -15.391 -7.518 -0.594 -1.876 O30 8Y2 30 8Y2 O31 O3 O 0 1 N N N -26.777 -3.030 -17.351 -7.127 -2.307 -0.134 O31 8Y2 31 8Y2 O32 O4 O 0 1 N N N -27.801 8.934 -15.325 5.299 -0.282 -0.052 O32 8Y2 32 8Y2 S33 S1 S 0 1 Y N N -26.816 5.090 -13.207 1.021 0.486 -0.958 S33 8Y2 33 8Y2 S34 S2 S 0 1 N N N -25.979 -3.038 -16.137 -7.392 -0.962 -0.509 S34 8Y2 34 8Y2 H1 H1 H 0 1 N N N -23.342 12.401 -13.134 4.338 -6.174 0.337 H1 8Y2 35 8Y2 H2 H2 H 0 1 N N N -25.334 13.476 -14.093 4.937 -5.197 -1.842 H2 8Y2 36 8Y2 H3 H3 H 0 1 N N N -22.942 9.998 -13.515 4.661 -4.871 2.401 H3 8Y2 37 8Y2 H4 H4 H 0 1 N N N -24.519 8.699 -14.885 5.592 -2.594 2.287 H4 8Y2 38 8Y2 H5 H5 H 0 1 N N N -28.932 0.571 -14.752 -3.555 -0.217 2.392 H5 8Y2 39 8Y2 H6 H6 H 0 1 N N N -26.383 -1.020 -11.726 -4.223 2.731 -0.618 H6 8Y2 40 8Y2 H7 H7 H 0 1 N N N -27.980 -1.003 -16.397 -5.524 -1.468 1.604 H7 8Y2 41 8Y2 H8 H8 H 0 1 N N N -25.428 -2.607 -13.363 -6.200 1.487 -1.397 H8 8Y2 42 8Y2 H9 H9 H 0 1 N N N -29.809 4.432 -15.084 2.464 2.990 1.177 H9 8Y2 43 8Y2 H10 H10 H 0 1 N N N -30.413 9.015 -18.870 8.350 2.878 -0.101 H10 8Y2 44 8Y2 H11 H11 H 0 1 N N N -26.524 7.158 -14.550 3.365 0.090 -1.849 H11 8Y2 45 8Y2 H12 H12 H 0 1 N N N -29.395 0.883 -12.318 -2.435 1.935 2.490 H12 8Y2 46 8Y2 H13 H13 H 0 1 N N N -28.106 0.459 -11.140 -2.713 3.165 1.234 H13 8Y2 47 8Y2 H14 H14 H 0 1 N N N -30.869 6.613 -18.827 6.699 4.682 -0.340 H14 8Y2 48 8Y2 H15 H15 H 0 1 N N N -29.823 5.244 -17.055 4.282 4.120 -0.454 H15 8Y2 49 8Y2 H16 H16 H 0 1 N N N -26.932 12.168 -15.429 5.870 -2.921 -1.957 H16 8Y2 50 8Y2 H17 H17 H 0 1 N N N -23.404 -0.576 -17.202 -10.256 -0.832 -1.002 H17 8Y2 51 8Y2 H18 H18 H 0 1 N N N -25.044 -0.851 -17.881 -9.974 -2.065 0.251 H18 8Y2 52 8Y2 H19 H19 H 0 1 N N N -24.856 -0.311 -16.179 -10.895 -0.592 0.642 H19 8Y2 53 8Y2 H20 H20 H 0 1 N N N -26.188 8.763 -16.596 6.918 -1.015 1.003 H20 8Y2 54 8Y2 H21 H21 H 0 1 N N N -27.219 10.215 -16.830 7.031 -1.150 -0.769 H21 8Y2 55 8Y2 H22 H22 H 0 1 N N N -23.922 -2.984 -17.329 -8.863 0.778 0.269 H22 8Y2 56 8Y2 H23 H23 H 0 1 N N N -23.734 -2.443 -15.626 -8.581 -0.455 1.522 H23 8Y2 57 8Y2 H24 H24 H 0 1 N N N -29.520 2.757 -13.009 -0.063 2.877 1.625 H24 8Y2 58 # 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 8Y2 C13 C4 DOUB Y N 1 8Y2 C13 N27 SING Y N 2 8Y2 C4 C5 SING Y N 3 8Y2 O31 S34 DOUB N N 4 8Y2 N27 C20 DOUB Y N 5 8Y2 C5 C15 DOUB Y N 6 8Y2 C23 C26 SING N N 7 8Y2 C26 S34 SING N N 8 8Y2 C20 C15 SING Y N 9 8Y2 C20 O32 SING N N 10 8Y2 C15 C16 SING N N 11 8Y2 S34 O30 DOUB N N 12 8Y2 S34 C19 SING N N 13 8Y2 C25 O32 SING N N 14 8Y2 C25 C18 SING N N 15 8Y2 C10 C19 DOUB Y N 16 8Y2 C10 C8 SING Y N 17 8Y2 C18 C6 DOUB Y N 18 8Y2 C18 C7 SING Y N 19 8Y2 C16 C12 SING Y N 20 8Y2 C16 C14 DOUB Y N 21 8Y2 C6 C2 SING Y N 22 8Y2 C19 C11 SING Y N 23 8Y2 C7 C3 DOUB Y N 24 8Y2 C12 C21 DOUB Y N 25 8Y2 C8 C17 DOUB Y N 26 8Y2 C14 S33 SING Y N 27 8Y2 C2 C1 DOUB Y N 28 8Y2 C3 C1 SING Y N 29 8Y2 C11 C9 DOUB Y N 30 8Y2 C21 S33 SING Y N 31 8Y2 C21 N28 SING N N 32 8Y2 C17 C9 SING Y N 33 8Y2 C17 C24 SING N N 34 8Y2 N28 C22 SING N N 35 8Y2 C22 C24 SING N N 36 8Y2 C22 O29 DOUB N N 37 8Y2 C1 H1 SING N N 38 8Y2 C2 H2 SING N N 39 8Y2 C3 H3 SING N N 40 8Y2 C7 H4 SING N N 41 8Y2 C8 H5 SING N N 42 8Y2 C9 H6 SING N N 43 8Y2 C10 H7 SING N N 44 8Y2 C11 H8 SING N N 45 8Y2 C12 H9 SING N N 46 8Y2 C13 H10 SING N N 47 8Y2 C14 H11 SING N N 48 8Y2 C24 H12 SING N N 49 8Y2 C24 H13 SING N N 50 8Y2 C4 H14 SING N N 51 8Y2 C5 H15 SING N N 52 8Y2 C6 H16 SING N N 53 8Y2 C23 H17 SING N N 54 8Y2 C23 H18 SING N N 55 8Y2 C23 H19 SING N N 56 8Y2 C25 H20 SING N N 57 8Y2 C25 H21 SING N N 58 8Y2 C26 H22 SING N N 59 8Y2 C26 H23 SING N N 60 8Y2 N28 H24 SING N N 61 # 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 8Y2 InChI InChI 1.03 "InChI=1S/C26H24N2O4S2/c1-2-34(30,31)22-12-10-19(11-13-22)15-24(29)28-25-16-21(18-33-25)23-9-6-14-27-26(23)32-17-20-7-4-3-5-8-20/h3-14,16,18H,2,15,17H2,1H3,(H,28,29)" 8Y2 InChIKey InChI 1.03 RHPSXPWLHPRNOB-UHFFFAOYSA-N 8Y2 SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1" 8Y2 SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1" 8Y2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccccc4" 8Y2 SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccccc4" # 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 8Y2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-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 8Y2 "Create component" 2017-03-23 EBI 8Y2 "Initial release" 2018-08-22 RCSB #