data_2WY # _chem_comp.id 2WY _chem_comp.name "N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-24 _chem_comp.pdbx_modified_date 2015-05-08 _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 435.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WY _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 4PX2 _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 2WY C7 C7 C 0 1 Y N N -36.596 25.134 13.629 -3.703 0.058 -1.299 C7 2WY 1 2WY C1 C1 C 0 1 Y N N -35.826 24.186 14.173 -4.993 0.306 -0.645 C1 2WY 2 2WY C6 C6 C 0 1 Y N N -34.561 23.719 13.762 -6.288 0.541 -1.102 C6 2WY 3 2WY C5 C5 C 0 1 Y N N -33.957 22.734 14.562 -7.305 0.742 -0.194 C5 2WY 4 2WY C4 C4 C 0 1 Y N N -34.652 22.291 15.724 -7.042 0.711 1.168 C4 2WY 5 2WY C3 C3 C 0 1 Y N N -35.903 22.774 16.148 -5.765 0.480 1.633 C3 2WY 6 2WY C2 C2 C 0 1 Y N N -36.465 23.728 15.345 -4.726 0.275 0.735 C2 2WY 7 2WY O1 O1 O 0 1 Y N N -37.635 24.403 15.448 -3.408 0.032 0.882 O1 2WY 8 2WY C8 C8 C 0 1 Y N N -37.687 25.261 14.353 -2.807 -0.095 -0.314 C8 2WY 9 2WY C9 C9 C 0 1 N N R -38.829 26.215 13.993 -1.340 -0.370 -0.518 C9 2WY 10 2WY C10 C10 C 0 1 Y N N -38.893 27.485 14.883 -0.562 0.911 -0.359 C10 2WY 11 2WY C11 C11 C 0 1 Y N N -38.205 28.683 14.486 -0.258 1.383 0.904 C11 2WY 12 2WY C12 C12 C 0 1 Y N N -38.220 29.889 15.224 0.456 2.558 1.049 C12 2WY 13 2WY C13 C13 C 0 1 Y N N -39.029 29.861 16.381 0.865 3.261 -0.068 C13 2WY 14 2WY C14 C14 C 0 1 Y N N -39.713 28.707 16.767 0.562 2.789 -1.332 C14 2WY 15 2WY C15 C15 C 0 1 Y N N -39.675 27.512 16.043 -0.148 1.611 -1.477 C15 2WY 16 2WY N1 N1 N 0 1 N N N -38.665 26.732 12.577 -0.883 -1.344 0.476 N1 2WY 17 2WY S1 S1 S 0 1 N N N -39.048 25.886 11.145 0.273 -2.460 0.072 S1 2WY 18 2WY O4 O4 O 0 1 N N N -40.539 25.870 10.945 0.519 -3.225 1.243 O4 2WY 19 2WY O5 O5 O 0 1 N N N -38.391 26.694 10.081 -0.139 -3.035 -1.161 O5 2WY 20 2WY C16 C16 C 0 1 Y N N -38.241 24.269 11.255 1.758 -1.573 -0.265 C16 2WY 21 2WY C17 C17 C 0 1 Y N N -38.882 23.199 11.908 2.654 -1.317 0.757 C17 2WY 22 2WY C18 C18 C 0 1 Y N N -38.231 21.986 12.052 3.820 -0.620 0.489 C18 2WY 23 2WY O2 O2 O 0 1 N N N -39.022 21.048 12.678 4.714 -0.362 1.487 O2 2WY 24 2WY C23 C23 C 0 1 N N N -38.489 20.326 13.826 4.844 1.009 1.870 C23 2WY 25 2WY C22 C22 C 0 1 N N N -37.196 19.450 13.675 5.823 1.732 0.958 C22 2WY 26 2WY C24 C24 C 0 1 N N N -35.979 20.202 13.031 5.328 1.810 -0.477 C24 2WY 27 2WY O3 O3 O 0 1 N N N -36.168 20.632 11.615 5.238 0.506 -1.054 O3 2WY 28 2WY C19 C19 C 0 1 Y N N -36.921 21.807 11.546 4.086 -0.180 -0.800 C19 2WY 29 2WY C21 C21 C 0 1 Y N N -36.252 22.864 10.887 3.187 -0.439 -1.821 C21 2WY 30 2WY C20 C20 C 0 1 Y N N -36.918 24.092 10.756 2.026 -1.140 -1.550 C20 2WY 31 2WY H1 H1 H 0 1 N N N -36.361 25.702 12.741 -3.514 0.006 -2.361 H1 2WY 32 2WY H2 H2 H 0 1 N N N -34.079 24.100 12.874 -6.494 0.566 -2.162 H2 2WY 33 2WY H3 H3 H 0 1 N N N -32.992 22.324 14.303 -8.310 0.925 -0.543 H3 2WY 34 2WY H4 H4 H 0 1 N N N -34.183 21.526 16.325 -7.846 0.870 1.871 H4 2WY 35 2WY H5 H5 H 0 1 N N N -36.386 22.416 17.045 -5.573 0.459 2.696 H5 2WY 36 2WY H6 H6 H 0 1 N N N -39.785 25.677 14.074 -1.181 -0.770 -1.519 H6 2WY 37 2WY H7 H7 H 0 1 N N N -37.641 28.661 13.565 -0.577 0.834 1.777 H7 2WY 38 2WY H8 H8 H 0 1 N N N -37.658 30.762 14.927 0.693 2.927 2.036 H8 2WY 39 2WY H9 H9 H 0 1 N N N -39.121 30.754 16.982 1.422 4.180 0.045 H9 2WY 40 2WY H10 H10 H 0 1 N N N -40.302 28.739 17.672 0.881 3.338 -2.205 H10 2WY 41 2WY H11 H11 H 0 1 N N N -40.228 26.643 16.367 -0.382 1.240 -2.464 H11 2WY 42 2WY H12 H12 H 0 1 N N N -37.695 26.962 12.493 -1.258 -1.337 1.370 H12 2WY 43 2WY H13 H13 H 0 1 N N N -39.882 23.325 12.297 2.446 -1.659 1.760 H13 2WY 44 2WY H14 H14 H 0 1 N N N -38.274 21.077 14.601 3.870 1.493 1.806 H14 2WY 45 2WY H15 H15 H 0 1 N N N -39.287 19.655 14.177 5.205 1.062 2.897 H15 2WY 46 2WY H16 H16 H 0 1 N N N -37.439 18.583 13.043 5.975 2.744 1.335 H16 2WY 47 2WY H17 H17 H 0 1 N N N -36.896 19.103 14.675 6.776 1.204 0.974 H17 2WY 48 2WY H18 H18 H 0 1 N N N -35.108 19.532 13.068 4.343 2.278 -0.492 H18 2WY 49 2WY H19 H19 H 0 1 N N N -35.777 21.100 13.634 6.021 2.414 -1.063 H19 2WY 50 2WY H20 H20 H 0 1 N N N -35.255 22.730 10.495 3.393 -0.097 -2.824 H20 2WY 51 2WY H21 H21 H 0 1 N N N -36.420 24.917 10.269 1.322 -1.344 -2.344 H21 2WY 52 # 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 2WY O5 S1 DOUB N N 1 2WY C20 C21 DOUB Y N 2 2WY C20 C16 SING Y N 3 2WY C21 C19 SING Y N 4 2WY O4 S1 DOUB N N 5 2WY S1 C16 SING N N 6 2WY S1 N1 SING N N 7 2WY C16 C17 DOUB Y N 8 2WY C19 O3 SING N N 9 2WY C19 C18 DOUB Y N 10 2WY O3 C24 SING N N 11 2WY C17 C18 SING Y N 12 2WY C18 O2 SING N N 13 2WY N1 C9 SING N N 14 2WY O2 C23 SING N N 15 2WY C24 C22 SING N N 16 2WY C7 C1 SING Y N 17 2WY C7 C8 DOUB Y N 18 2WY C22 C23 SING N N 19 2WY C6 C1 DOUB Y N 20 2WY C6 C5 SING Y N 21 2WY C9 C8 SING N N 22 2WY C9 C10 SING N N 23 2WY C1 C2 SING Y N 24 2WY C8 O1 SING Y N 25 2WY C11 C10 DOUB Y N 26 2WY C11 C12 SING Y N 27 2WY C5 C4 DOUB Y N 28 2WY C10 C15 SING Y N 29 2WY C12 C13 DOUB Y N 30 2WY C2 O1 SING Y N 31 2WY C2 C3 DOUB Y N 32 2WY C4 C3 SING Y N 33 2WY C15 C14 DOUB Y N 34 2WY C13 C14 SING Y N 35 2WY C7 H1 SING N N 36 2WY C6 H2 SING N N 37 2WY C5 H3 SING N N 38 2WY C4 H4 SING N N 39 2WY C3 H5 SING N N 40 2WY C9 H6 SING N N 41 2WY C11 H7 SING N N 42 2WY C12 H8 SING N N 43 2WY C13 H9 SING N N 44 2WY C14 H10 SING N N 45 2WY C15 H11 SING N N 46 2WY N1 H12 SING N N 47 2WY C17 H13 SING N N 48 2WY C23 H14 SING N N 49 2WY C23 H15 SING N N 50 2WY C22 H16 SING N N 51 2WY C22 H17 SING N N 52 2WY C24 H18 SING N N 53 2WY C24 H19 SING N N 54 2WY C21 H20 SING N N 55 2WY C20 H21 SING N N 56 # 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 2WY SMILES ACDLabs 12.01 "O=S(=O)(c2cc1OCCCOc1cc2)NC(c4oc3ccccc3c4)c5ccccc5" 2WY InChI InChI 1.03 "InChI=1S/C24H21NO5S/c26-31(27,19-11-12-21-22(16-19)29-14-6-13-28-21)25-24(17-7-2-1-3-8-17)23-15-18-9-4-5-10-20(18)30-23/h1-5,7-12,15-16,24-25H,6,13-14H2/t24-/m1/s1" 2WY InChIKey InChI 1.03 KMUUQMAWJDDNPP-XMMPIXPASA-N 2WY SMILES_CANONICAL CACTVS 3.385 "O=[S](=O)(N[C@@H](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4" 2WY SMILES CACTVS 3.385 "O=[S](=O)(N[CH](c1oc2ccccc2c1)c3ccccc3)c4ccc5OCCCOc5c4" 2WY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@H](c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCCCO5" 2WY SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c(c4)OCCCO5" # 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 2WY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide" 2WY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2WY "Create component" 2014-03-24 RCSB 2WY "Initial release" 2015-05-13 RCSB #