data_8Y5 # _chem_comp.id 8Y5 _chem_comp.name "~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 N3 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 517.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8Y5 _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 5NIB _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 8Y5 C1 C1 C 0 1 N N N -24.118 10.885 -17.878 4.983 5.060 1.238 C1 8Y5 1 8Y5 C2 C2 C 0 1 Y N N -25.003 12.436 -14.660 4.882 3.639 -2.190 C2 8Y5 2 8Y5 C3 C3 C 0 1 Y N N -30.060 7.090 -18.087 5.913 -4.228 0.586 C3 8Y5 3 8Y5 C7 C4 C 0 1 Y N N -28.057 -0.184 -14.439 -4.423 -0.408 -1.550 C7 8Y5 4 8Y5 C8 C5 C 0 1 Y N N -26.722 -1.121 -12.689 -4.845 -1.786 0.361 C8 8Y5 5 8Y5 C9 C6 C 0 1 Y N N -27.473 -1.047 -15.350 -5.478 0.411 -1.193 C9 8Y5 6 8Y5 C10 C7 C 0 1 Y N N -26.148 -2.007 -13.584 -5.904 -0.971 0.715 C10 8Y5 7 8Y5 C11 C8 C 0 1 Y N N -26.037 10.555 -16.426 5.559 2.838 0.379 C11 8Y5 8 8Y5 C12 C9 C 0 1 Y N N -28.901 4.735 -14.615 1.852 -2.656 -0.287 C12 8Y5 9 8Y5 C13 C10 C 0 1 Y N N -29.788 8.444 -18.034 6.890 -3.294 0.302 C13 8Y5 10 8Y5 C14 C11 C 0 1 Y N N -27.201 6.231 -14.240 2.493 -0.938 1.108 C14 8Y5 11 8Y5 C15 C12 C 0 1 Y N N -24.837 11.185 -16.688 5.103 4.137 0.150 C15 8Y5 12 8Y5 C16 C13 C 0 1 Y N N -28.838 6.863 -16.040 4.284 -2.494 0.376 C16 8Y5 13 8Y5 C19 C14 C 0 1 Y N N -26.731 10.867 -15.272 5.677 1.955 -0.675 C19 8Y5 14 8Y5 C20 C15 C 0 1 Y N N -26.539 -1.958 -14.910 -6.219 0.129 -0.060 C20 8Y5 15 8Y5 C21 C16 C 0 1 Y N N -28.627 8.239 -16.077 5.330 -1.607 0.096 C21 8Y5 16 8Y5 C22 C17 C 0 1 Y N N -28.211 4.102 -13.606 0.647 -2.092 -0.147 C22 8Y5 17 8Y5 C24 C18 C 0 1 N N N -24.163 -0.958 -16.728 -10.246 1.281 -0.125 C24 8Y5 18 8Y5 C27 C19 C 0 1 N N N -24.165 -2.421 -16.348 -9.000 0.454 -0.447 C27 8Y5 19 8Y5 N29 N1 N 0 1 Y N N -29.086 9.039 -17.058 6.580 -2.032 0.069 N29 8Y5 20 8Y5 C4 C20 C 0 1 Y N N -24.322 12.123 -15.815 4.764 4.533 -1.146 C4 8Y5 21 8Y5 C5 C21 C 0 1 Y N N -29.575 6.300 -17.066 4.585 -3.833 0.626 C5 8Y5 22 8Y5 C6 C22 C 0 1 Y N N -26.201 11.801 -14.403 5.334 2.352 -1.955 C6 8Y5 23 8Y5 C17 C23 C 0 1 Y N N -28.330 5.977 -15.003 2.879 -2.018 0.407 C17 8Y5 24 8Y5 C18 C24 C 0 1 Y N N -27.687 -0.225 -13.108 -4.108 -1.508 -0.775 C18 8Y5 25 8Y5 C23 C25 C 0 1 N N N -27.679 2.101 -12.334 -1.692 -1.905 -0.528 C23 8Y5 26 8Y5 C25 C26 C 0 1 N N N -28.278 0.737 -12.128 -2.962 -2.404 -1.168 C25 8Y5 27 8Y5 C26 C27 C 0 1 N N N -28.035 10.207 -14.946 6.169 0.552 -0.429 C26 8Y5 28 8Y5 N28 N2 N 0 1 N N N -23.535 10.666 -18.856 4.888 5.792 2.102 N28 8Y5 29 8Y5 N30 N3 N 0 1 N N N -28.558 2.909 -13.015 -0.530 -2.554 -0.740 N30 8Y5 30 8Y5 O31 O1 O 0 1 N N N -26.563 2.397 -11.945 -1.716 -0.918 0.178 O31 8Y5 31 8Y5 O32 O2 O 0 1 N N N -26.602 -3.028 -17.283 -7.675 1.006 1.802 O32 8Y5 32 8Y5 O33 O3 O 0 1 N N N -25.561 -4.330 -15.352 -7.234 2.435 -0.169 O33 8Y5 33 8Y5 O34 O4 O 0 1 N N N -27.883 8.794 -15.040 5.058 -0.301 -0.150 O34 8Y5 34 8Y5 S35 S1 S 0 1 Y N N -26.826 4.997 -13.097 0.766 -0.682 0.897 S35 8Y5 35 8Y5 S36 S2 S 0 1 N N N -25.798 -3.089 -16.072 -7.563 1.173 0.395 S36 8Y5 36 8Y5 H1 H1 H 0 1 N N N -24.607 13.165 -13.968 4.615 3.942 -3.191 H1 8Y5 37 8Y5 H2 H2 H 0 1 N N N -30.632 6.666 -18.899 6.181 -5.258 0.771 H2 8Y5 38 8Y5 H3 H3 H 0 1 N N N -28.804 0.523 -14.769 -3.847 -0.190 -2.438 H3 8Y5 39 8Y5 H4 H4 H 0 1 N N N -26.413 -1.130 -11.654 -4.600 -2.646 0.967 H4 8Y5 40 8Y5 H5 H5 H 0 1 N N N -27.747 -1.006 -16.394 -5.725 1.270 -1.799 H5 8Y5 41 8Y5 H6 H6 H 0 1 N N N -25.409 -2.722 -13.254 -6.485 -1.194 1.598 H6 8Y5 42 8Y5 H7 H7 H 0 1 N N N -26.430 9.824 -17.117 5.820 2.524 1.379 H7 8Y5 43 8Y5 H8 H8 H 0 1 N N N -29.792 4.326 -15.069 2.015 -3.538 -0.888 H8 8Y5 44 8Y5 H9 H9 H 0 1 N N N -30.166 9.065 -18.832 7.925 -3.602 0.270 H9 8Y5 45 8Y5 H10 H10 H 0 1 N N N -26.607 7.126 -14.352 3.145 -0.317 1.705 H10 8Y5 46 8Y5 H11 H11 H 0 1 N N N -23.128 -0.620 -16.881 -10.417 1.278 0.951 H11 8Y5 47 8Y5 H12 H12 H 0 1 N N N -24.735 -0.820 -17.658 -10.100 2.306 -0.467 H12 8Y5 48 8Y5 H13 H13 H 0 1 N N N -24.626 -0.369 -15.922 -11.110 0.849 -0.631 H13 8Y5 49 8Y5 H14 H14 H 0 1 N N N -23.689 -2.991 -17.159 -9.146 -0.571 -0.105 H14 8Y5 50 8Y5 H15 H15 H 0 1 N N N -23.580 -2.541 -15.424 -8.830 0.457 -1.523 H15 8Y5 51 8Y5 H16 H16 H 0 1 N N N -23.385 12.611 -16.038 4.411 5.537 -1.330 H16 8Y5 52 8Y5 H17 H17 H 0 1 N N N -29.771 5.238 -17.068 3.803 -4.544 0.846 H17 8Y5 53 8Y5 H18 H18 H 0 1 N N N -26.739 12.041 -13.498 5.420 1.655 -2.775 H18 8Y5 54 8Y5 H19 H19 H 0 1 N N N -29.367 0.789 -12.278 -3.164 -3.421 -0.831 H19 8Y5 55 8Y5 H20 H20 H 0 1 N N N -28.064 0.394 -11.105 -2.850 -2.396 -2.252 H20 8Y5 56 8Y5 H21 H21 H 0 1 N N N -28.338 10.477 -13.924 6.692 0.191 -1.315 H21 8Y5 57 8Y5 H22 H22 H 0 1 N N N -28.804 10.542 -15.657 6.852 0.550 0.421 H22 8Y5 58 8Y5 H23 H23 H 0 1 N N N -29.510 2.611 -13.085 -0.512 -3.343 -1.304 H23 8Y5 59 # 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 8Y5 N28 C1 TRIP N N 1 8Y5 C3 C13 DOUB Y N 2 8Y5 C3 C5 SING Y N 3 8Y5 C13 N29 SING Y N 4 8Y5 C1 C15 SING N N 5 8Y5 O32 S36 DOUB N N 6 8Y5 C5 C16 DOUB Y N 7 8Y5 N29 C21 DOUB Y N 8 8Y5 C24 C27 SING N N 9 8Y5 C15 C11 DOUB Y N 10 8Y5 C15 C4 SING Y N 11 8Y5 C11 C19 SING Y N 12 8Y5 C27 S36 SING N N 13 8Y5 C21 C16 SING Y N 14 8Y5 C21 O34 SING N N 15 8Y5 S36 O33 DOUB N N 16 8Y5 S36 C20 SING N N 17 8Y5 C16 C17 SING N N 18 8Y5 C4 C2 DOUB Y N 19 8Y5 C9 C20 DOUB Y N 20 8Y5 C9 C7 SING Y N 21 8Y5 C19 C26 SING N N 22 8Y5 C19 C6 DOUB Y N 23 8Y5 O34 C26 SING N N 24 8Y5 C17 C12 SING Y N 25 8Y5 C17 C14 DOUB Y N 26 8Y5 C20 C10 SING Y N 27 8Y5 C2 C6 SING Y N 28 8Y5 C12 C22 DOUB Y N 29 8Y5 C7 C18 DOUB Y N 30 8Y5 C14 S35 SING Y N 31 8Y5 C22 S35 SING Y N 32 8Y5 C22 N30 SING N N 33 8Y5 C10 C8 DOUB Y N 34 8Y5 C18 C8 SING Y N 35 8Y5 C18 C25 SING N N 36 8Y5 N30 C23 SING N N 37 8Y5 C23 C25 SING N N 38 8Y5 C23 O31 DOUB N N 39 8Y5 C2 H1 SING N N 40 8Y5 C3 H2 SING N N 41 8Y5 C7 H3 SING N N 42 8Y5 C8 H4 SING N N 43 8Y5 C9 H5 SING N N 44 8Y5 C10 H6 SING N N 45 8Y5 C11 H7 SING N N 46 8Y5 C12 H8 SING N N 47 8Y5 C13 H9 SING N N 48 8Y5 C14 H10 SING N N 49 8Y5 C24 H11 SING N N 50 8Y5 C24 H12 SING N N 51 8Y5 C24 H13 SING N N 52 8Y5 C27 H14 SING N N 53 8Y5 C27 H15 SING N N 54 8Y5 C4 H16 SING N N 55 8Y5 C5 H17 SING N N 56 8Y5 C6 H18 SING N N 57 8Y5 C25 H19 SING N N 58 8Y5 C25 H20 SING N N 59 8Y5 C26 H21 SING N N 60 8Y5 C26 H22 SING N N 61 8Y5 N30 H23 SING N N 62 # 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 8Y5 InChI InChI 1.03 "InChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31)" 8Y5 InChIKey InChI 1.03 JXRNAZFJZOAFOB-UHFFFAOYSA-N 8Y5 SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1" 8Y5 SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1" 8Y5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N" 8Y5 SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N" # 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 8Y5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)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 8Y5 "Create component" 2017-03-23 EBI 8Y5 "Initial release" 2018-08-22 RCSB #