data_D9N # _chem_comp.id D9N _chem_comp.name "methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-11 _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 550.646 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9N _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 6FGQ _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 D9N C1 C1 C 0 1 Y N N -27.140 -18.755 1.264 -5.290 -5.230 -0.297 C1 D9N 1 D9N C2 C2 C 0 1 Y N N -26.063 -18.920 0.418 -3.996 -4.736 -0.359 C2 D9N 2 D9N C3 C3 C 0 1 Y N N -29.930 -22.510 -2.688 -4.968 2.983 1.435 C3 D9N 3 D9N C7 C4 C 0 1 Y N N -19.089 -20.947 -0.353 5.222 -1.879 -0.124 C7 D9N 4 D9N C8 C5 C 0 1 Y N N -17.769 -21.504 -2.271 4.621 -0.302 1.574 C8 D9N 5 D9N C9 C6 C 0 1 Y N N -18.709 -22.120 0.254 6.209 -1.021 -0.571 C9 D9N 6 D9N C10 C7 C 0 1 Y N N -17.367 -22.677 -1.653 5.616 0.551 1.135 C10 D9N 7 D9N C11 C8 C 0 1 Y N N -23.758 -18.880 -1.303 -1.395 -3.230 0.453 C11 D9N 8 D9N C12 C9 C 0 1 Y N N -28.388 -18.618 0.695 -6.347 -4.349 -0.168 C12 D9N 9 D9N C13 C10 C 0 1 Y N N -25.061 -19.642 -3.044 -2.121 -1.766 -1.171 C13 D9N 10 D9N C14 C11 C 0 1 Y N N -26.258 -18.947 -0.952 -3.809 -3.355 -0.282 C14 D9N 11 D9N C15 C12 C 0 1 Y N N -25.078 -19.130 -1.760 -2.445 -2.774 -0.343 C15 D9N 12 D9N C16 C13 C 0 1 Y N N -31.125 -22.572 -3.375 -4.887 3.742 0.266 C16 D9N 13 D9N C19 C14 C 0 1 Y N N -17.850 -22.975 -0.395 6.406 0.194 0.058 C19 D9N 14 D9N C20 C15 C 0 1 Y N N -27.554 -18.808 -1.432 -4.930 -2.528 -0.146 C20 D9N 15 D9N C21 C16 C 0 1 Y N N -22.783 -19.196 -2.220 -0.235 -2.589 0.271 C21 D9N 16 D9N C22 C17 C 0 1 N N N -31.817 -23.857 -3.479 -4.519 5.172 0.334 C22 D9N 17 D9N C24 C18 C 0 1 N N N -19.851 -25.501 -0.428 10.314 1.704 0.027 C24 D9N 18 D9N C27 C19 C 0 1 N N N -29.158 -18.817 -3.130 -5.952 -0.394 0.070 C27 D9N 19 D9N N29 N1 N 0 1 Y N N -28.617 -18.639 -0.625 -6.144 -3.047 -0.097 N29 D9N 20 D9N C4 C20 C 0 1 Y N N -31.677 -21.460 -3.978 -5.153 3.145 -0.968 C4 D9N 21 D9N C5 C21 C 0 1 Y N N -29.281 -21.294 -2.610 -5.311 1.649 1.364 C5 D9N 22 D9N C6 C22 C 0 1 Y N N -31.017 -20.250 -3.881 -5.495 1.809 -1.024 C6 D9N 23 D9N C17 C23 C 0 1 Y N N -18.621 -20.634 -1.614 4.428 -1.520 0.949 C17 D9N 24 D9N C18 C24 C 0 1 Y N N -29.814 -20.162 -3.207 -5.579 1.064 0.139 C18 D9N 25 D9N C23 C25 C 0 1 N N N -20.482 -19.626 -2.779 2.063 -2.152 0.690 C23 D9N 26 D9N C25 C26 C 0 1 N N N -32.602 -24.963 -1.649 -4.075 7.299 -0.654 C25 D9N 27 D9N C26 C27 C 0 1 N N N -19.080 -19.381 -2.277 3.343 -2.450 1.428 C26 D9N 28 D9N C28 C28 C 0 1 N N N -18.378 -25.808 -0.214 9.138 0.816 0.437 C28 D9N 29 D9N N30 N2 N 0 1 N N N -21.429 -19.035 -1.992 0.951 -2.865 0.955 N30 D9N 30 D9N O31 O1 O 0 1 N N N -31.515 -24.719 -4.295 -4.287 5.689 1.408 O31 D9N 31 D9N O32 O2 O 0 1 N N N -20.697 -20.341 -3.745 2.035 -1.271 -0.144 O32 D9N 32 D9N O33 O3 O 0 1 N N N -17.635 -24.368 1.832 7.826 0.952 -1.883 O33 D9N 33 D9N O34 O4 O 0 1 N N N -16.014 -24.730 -0.102 7.212 2.576 -0.121 O34 D9N 34 D9N O35 O5 O 0 1 N N N -27.764 -18.865 -2.817 -4.768 -1.183 -0.068 O35 D9N 35 D9N O36 O6 O 0 1 N N N -32.811 -23.878 -2.553 -4.442 5.902 -0.796 O36 D9N 36 D9N S37 S1 S 0 1 Y N N -23.470 -19.799 -3.694 -0.427 -1.347 -0.960 S37 D9N 37 D9N S38 S2 S 0 1 N N N -17.347 -24.487 0.417 7.665 1.287 -0.511 S38 D9N 38 D9N H1 H1 H 0 1 N N N -27.010 -18.734 2.336 -5.471 -6.293 -0.354 H1 D9N 39 D9N H2 H2 H 0 1 N N N -25.068 -19.028 0.824 -3.154 -5.404 -0.463 H2 D9N 40 D9N H3 H3 H 0 1 N N N -29.513 -23.391 -2.223 -4.759 3.438 2.391 H3 D9N 41 D9N H4 H4 H 0 1 N N N -19.756 -20.268 0.158 5.068 -2.828 -0.616 H4 D9N 42 D9N H5 H5 H 0 1 N N N -17.418 -21.269 -3.265 4.003 -0.024 2.415 H5 D9N 43 D9N H6 H6 H 0 1 N N N -19.083 -22.369 1.236 6.827 -1.300 -1.412 H6 D9N 44 D9N H7 H7 H 0 1 N N N -16.684 -23.350 -2.150 5.767 1.502 1.624 H7 D9N 45 D9N H8 H8 H 0 1 N N N -23.539 -18.478 -0.325 -1.510 -4.035 1.164 H8 D9N 46 D9N H9 H9 H 0 1 N N N -29.233 -18.486 1.354 -7.355 -4.733 -0.124 H9 D9N 47 D9N H10 H10 H 0 1 N N N -25.954 -19.916 -3.586 -2.799 -1.285 -1.860 H10 D9N 48 D9N H11 H11 H 0 1 N N N -20.360 -26.396 -0.816 10.070 2.747 0.231 H11 D9N 49 D9N H12 H12 H 0 1 N N N -20.307 -25.206 0.529 11.199 1.421 0.597 H12 D9N 50 D9N H13 H13 H 0 1 N N N -19.953 -24.679 -1.152 10.512 1.578 -1.037 H13 D9N 51 D9N H14 H14 H 0 1 N N N -29.277 -18.319 -4.103 -6.474 -0.680 0.983 H14 D9N 52 D9N H15 H15 H 0 1 N N N -29.667 -18.228 -2.352 -6.603 -0.563 -0.789 H15 D9N 53 D9N H16 H16 H 0 1 N N N -32.610 -21.534 -4.517 -5.093 3.727 -1.875 H16 D9N 54 D9N H17 H17 H 0 1 N N N -28.345 -21.224 -2.076 -5.371 1.059 2.267 H17 D9N 55 D9N H18 H18 H 0 1 N N N -31.444 -19.368 -4.335 -5.701 1.346 -1.977 H18 D9N 56 D9N H19 H19 H 0 1 N N N -33.408 -24.978 -0.900 -4.049 7.770 -1.637 H19 D9N 57 D9N H20 H20 H 0 1 N N N -32.603 -25.911 -2.207 -4.810 7.806 -0.028 H20 D9N 58 D9N H21 H21 H 0 1 N N N -31.634 -24.837 -1.143 -3.091 7.372 -0.190 H21 D9N 59 D9N H22 H22 H 0 1 N N N -18.416 -19.136 -3.119 3.640 -3.481 1.240 H22 D9N 60 D9N H23 H23 H 0 1 N N N -19.078 -18.551 -1.555 3.187 -2.306 2.497 H23 D9N 61 D9N H24 H24 H 0 1 N N N -18.315 -26.645 0.497 9.382 -0.227 0.234 H24 D9N 62 D9N H25 H25 H 0 1 N N N -17.961 -26.118 -1.183 8.941 0.942 1.501 H25 D9N 63 D9N H26 H26 H 0 1 N N N -21.133 -18.466 -1.225 0.974 -3.569 1.622 H26 D9N 64 # 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 D9N O31 C22 DOUB N N 1 D9N C4 C6 DOUB Y N 2 D9N C4 C16 SING Y N 3 D9N C6 C18 SING Y N 4 D9N O32 C23 DOUB N N 5 D9N S37 C13 SING Y N 6 D9N S37 C21 SING Y N 7 D9N C22 C16 SING N N 8 D9N C22 O36 SING N N 9 D9N C16 C3 DOUB Y N 10 D9N C18 C27 SING N N 11 D9N C18 C5 DOUB Y N 12 D9N C27 O35 SING N N 13 D9N C13 C15 DOUB Y N 14 D9N O35 C20 SING N N 15 D9N C23 C26 SING N N 16 D9N C23 N30 SING N N 17 D9N C3 C5 SING Y N 18 D9N O36 C25 SING N N 19 D9N C26 C17 SING N N 20 D9N C8 C10 DOUB Y N 21 D9N C8 C17 SING Y N 22 D9N C21 N30 SING N N 23 D9N C21 C11 DOUB Y N 24 D9N C15 C11 SING Y N 25 D9N C15 C14 SING N N 26 D9N C10 C19 SING Y N 27 D9N C17 C7 DOUB Y N 28 D9N C20 C14 DOUB Y N 29 D9N C20 N29 SING Y N 30 D9N C14 C2 SING Y N 31 D9N N29 C12 DOUB Y N 32 D9N C24 C28 SING N N 33 D9N C19 C9 DOUB Y N 34 D9N C19 S38 SING N N 35 D9N C7 C9 SING Y N 36 D9N C28 S38 SING N N 37 D9N O34 S38 DOUB N N 38 D9N S38 O33 DOUB N N 39 D9N C2 C1 DOUB Y N 40 D9N C12 C1 SING Y N 41 D9N C1 H1 SING N N 42 D9N C2 H2 SING N N 43 D9N C3 H3 SING N N 44 D9N C7 H4 SING N N 45 D9N C8 H5 SING N N 46 D9N C9 H6 SING N N 47 D9N C10 H7 SING N N 48 D9N C11 H8 SING N N 49 D9N C12 H9 SING N N 50 D9N C13 H10 SING N N 51 D9N C24 H11 SING N N 52 D9N C24 H12 SING N N 53 D9N C24 H13 SING N N 54 D9N C27 H14 SING N N 55 D9N C27 H15 SING N N 56 D9N C4 H16 SING N N 57 D9N C5 H17 SING N N 58 D9N C6 H18 SING N N 59 D9N C25 H19 SING N N 60 D9N C25 H20 SING N N 61 D9N C25 H21 SING N N 62 D9N C26 H22 SING N N 63 D9N C26 H23 SING N N 64 D9N C28 H24 SING N N 65 D9N C28 H25 SING N N 66 D9N N30 H26 SING N N 67 # 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 D9N InChI InChI 1.03 "InChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)" D9N InChIKey InChI 1.03 QOZJVJXEWQEQGR-UHFFFAOYSA-N D9N SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1" D9N SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1" D9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccc(cc4)C(=O)OC" D9N SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccc(cc4)C(=O)OC" # 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 D9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D9N "Create component" 2018-01-11 RCSB D9N "Initial release" 2018-08-22 RCSB #