data_2WX # _chem_comp.id 2WX _chem_comp.name "N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 Cl N O4 S2" _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 486.003 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WX _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 4PX3 _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 2WX C18 C18 C 0 1 Y N N 40.197 -19.370 -13.987 3.188 0.445 0.966 C18 2WX 1 2WX C20 C20 C 0 1 Y N N 39.005 -19.181 -14.543 4.599 0.540 0.629 C20 2WX 2 2WX C21 C21 C 0 1 Y N N 38.019 -18.304 -14.060 5.646 1.179 1.329 C21 2WX 3 2WX C22 C22 C 0 1 Y N N 36.817 -18.164 -14.768 6.917 1.155 0.842 C22 2WX 4 2WX C23 C23 C 0 1 Y N N 36.667 -18.929 -15.955 7.205 0.502 -0.349 C23 2WX 5 2WX C24 C24 C 0 1 Y N N 37.648 -19.801 -16.463 6.205 -0.129 -1.051 C24 2WX 6 2WX C19 C19 C 0 1 Y N N 38.815 -19.920 -15.745 4.892 -0.116 -0.570 C19 2WX 7 2WX S2 S2 S 0 1 Y N N 40.194 -20.834 -16.004 3.424 -0.822 -1.233 S2 2WX 8 2WX C3 C3 C 0 1 Y N N 41.003 -20.239 -14.581 2.456 -0.231 0.104 C3 2WX 9 2WX C1 C1 C 0 1 N N R 42.377 -20.630 -14.009 0.973 -0.461 0.246 C1 2WX 10 2WX C2 C2 C 0 1 Y N N 43.433 -20.110 -14.936 0.228 0.519 -0.623 C2 2WX 11 2WX C4 C4 C 0 1 Y N N 44.039 -18.822 -14.800 -0.262 0.120 -1.853 C4 2WX 12 2WX C5 C5 C 0 1 Y N N 45.031 -18.358 -15.697 -0.945 1.019 -2.649 C5 2WX 13 2WX C6 C6 C 0 1 Y N N 45.388 -19.239 -16.731 -1.140 2.318 -2.217 C6 2WX 14 2WX C7 C7 C 0 1 Y N N 44.796 -20.508 -16.849 -0.652 2.718 -0.988 C7 2WX 15 2WX C8 C8 C 0 1 Y N N 43.816 -20.980 -15.946 0.027 1.816 -0.187 C8 2WX 16 2WX CL1 CL1 CL 0 0 N N N 43.058 -22.579 -16.035 0.641 2.318 1.358 CL1 2WX 17 2WX N1 N1 N 0 1 N N N 42.648 -20.046 -12.666 0.649 -1.828 -0.171 N1 2WX 18 2WX S1 S1 S 0 1 N N N 42.151 -20.861 -11.317 -0.554 -2.665 0.600 S1 2WX 19 2WX O1 O1 O 0 1 N N N 42.676 -19.977 -10.206 -0.645 -3.926 -0.049 O1 2WX 20 2WX O2 O2 O 0 1 N N N 42.742 -22.228 -11.355 -0.311 -2.525 1.993 O2 2WX 21 2WX C9 C9 C 0 1 Y N N 40.341 -20.925 -11.374 -2.068 -1.825 0.271 C9 2WX 22 2WX C10 C10 C 0 1 Y N N 39.730 -22.025 -12.005 -2.497 -0.820 1.120 C10 2WX 23 2WX C13 C13 C 0 1 Y N N 38.352 -22.075 -12.122 -3.686 -0.162 0.859 C13 2WX 24 2WX O4 O4 O 0 1 N N N 37.910 -23.209 -12.747 -4.122 0.829 1.689 O4 2WX 25 2WX C16 C16 C 0 1 N N N 37.153 -22.899 -13.928 -4.117 2.149 1.141 C16 2WX 26 2WX C17 C17 C 0 1 N N N 35.697 -22.442 -13.713 -5.388 2.408 0.347 C17 2WX 27 2WX C15 C15 C 0 1 N N N 35.604 -21.068 -13.003 -5.495 1.516 -0.880 C15 2WX 28 2WX O3 O3 O 0 1 N N N 36.164 -21.004 -11.655 -5.615 0.144 -0.500 O3 2WX 29 2WX C14 C14 C 0 1 Y N N 37.549 -21.041 -11.607 -4.443 -0.510 -0.251 C14 2WX 30 2WX C11 C11 C 0 1 Y N N 38.128 -19.925 -10.966 -4.011 -1.516 -1.098 C11 2WX 31 2WX C12 C12 C 0 1 Y N N 39.528 -19.868 -10.862 -2.819 -2.168 -0.836 C12 2WX 32 2WX H1 H1 H 0 1 N N N 40.495 -18.841 -13.094 2.773 0.892 1.858 H1 2WX 33 2WX H2 H2 H 0 1 N N N 38.186 -17.743 -13.152 5.437 1.690 2.257 H2 2WX 34 2WX H3 H3 H 0 1 N N N 36.037 -17.501 -14.425 7.708 1.648 1.387 H3 2WX 35 2WX H4 H4 H 0 1 N N N 35.741 -18.836 -16.503 8.217 0.490 -0.726 H4 2WX 36 2WX H5 H5 H 0 1 N N N 37.491 -20.353 -17.378 6.434 -0.635 -1.977 H5 2WX 37 2WX H6 H6 H 0 1 N N N 42.443 -21.727 -13.955 0.681 -0.320 1.286 H6 2WX 38 2WX H7 H7 H 0 1 N N N 43.730 -18.182 -13.987 -0.109 -0.894 -2.191 H7 2WX 39 2WX H8 H8 H 0 1 N N N 45.486 -17.384 -15.592 -1.327 0.707 -3.610 H8 2WX 40 2WX H9 H9 H 0 1 N N N 46.133 -18.935 -17.451 -1.673 3.020 -2.841 H9 2WX 41 2WX H10 H10 H 0 1 N N N 45.102 -21.149 -17.663 -0.804 3.732 -0.650 H10 2WX 42 2WX H11 H11 H 0 1 N N N 43.639 -19.934 -12.591 1.139 -2.242 -0.898 H11 2WX 43 2WX H12 H12 H 0 1 N N N 40.336 -22.829 -12.397 -1.906 -0.550 1.983 H12 2WX 44 2WX H13 H13 H 0 1 N N N 37.130 -23.801 -14.557 -4.048 2.874 1.952 H13 2WX 45 2WX H14 H14 H 0 1 N N N 37.680 -22.094 -14.461 -3.254 2.263 0.485 H14 2WX 46 2WX H15 H15 H 0 1 N N N 35.203 -22.367 -14.693 -6.249 2.230 0.990 H15 2WX 47 2WX H16 H16 H 0 1 N N N 35.179 -23.193 -13.098 -5.398 3.451 0.027 H16 2WX 48 2WX H17 H17 H 0 1 N N N 36.136 -20.332 -13.624 -6.372 1.806 -1.459 H17 2WX 49 2WX H18 H18 H 0 1 N N N 34.541 -20.794 -12.939 -4.603 1.642 -1.495 H18 2WX 50 2WX H19 H19 H 0 1 N N N 37.510 -19.135 -10.565 -4.600 -1.788 -1.962 H19 2WX 51 2WX H20 H20 H 0 1 N N N 39.994 -19.016 -10.390 -2.477 -2.951 -1.497 H20 2WX 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 2WX C7 C6 DOUB Y N 1 2WX C7 C8 SING Y N 2 2WX C6 C5 SING Y N 3 2WX C24 C23 DOUB Y N 4 2WX C24 C19 SING Y N 5 2WX CL1 C8 SING N N 6 2WX S2 C19 SING Y N 7 2WX S2 C3 SING Y N 8 2WX C23 C22 SING Y N 9 2WX C8 C2 DOUB Y N 10 2WX C19 C20 DOUB Y N 11 2WX C5 C4 DOUB Y N 12 2WX C2 C4 SING Y N 13 2WX C2 C1 SING N N 14 2WX C22 C21 DOUB Y N 15 2WX C3 C1 SING N N 16 2WX C3 C18 DOUB Y N 17 2WX C20 C21 SING Y N 18 2WX C20 C18 SING Y N 19 2WX C1 N1 SING N N 20 2WX C16 C17 SING N N 21 2WX C16 O4 SING N N 22 2WX C17 C15 SING N N 23 2WX C15 O3 SING N N 24 2WX O4 C13 SING N N 25 2WX N1 S1 SING N N 26 2WX C13 C10 DOUB Y N 27 2WX C13 C14 SING Y N 28 2WX C10 C9 SING Y N 29 2WX O3 C14 SING N N 30 2WX C14 C11 DOUB Y N 31 2WX C9 S1 SING N N 32 2WX C9 C12 DOUB Y N 33 2WX O2 S1 DOUB N N 34 2WX S1 O1 DOUB N N 35 2WX C11 C12 SING Y N 36 2WX C18 H1 SING N N 37 2WX C21 H2 SING N N 38 2WX C22 H3 SING N N 39 2WX C23 H4 SING N N 40 2WX C24 H5 SING N N 41 2WX C1 H6 SING N N 42 2WX C4 H7 SING N N 43 2WX C5 H8 SING N N 44 2WX C6 H9 SING N N 45 2WX C7 H10 SING N N 46 2WX N1 H11 SING N N 47 2WX C10 H12 SING N N 48 2WX C16 H13 SING N N 49 2WX C16 H14 SING N N 50 2WX C17 H15 SING N N 51 2WX C17 H16 SING N N 52 2WX C15 H17 SING N N 53 2WX C15 H18 SING N N 54 2WX C11 H19 SING N N 55 2WX C12 H20 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 2WX SMILES ACDLabs 12.01 "Clc1ccccc1C(c3sc2ccccc2c3)NS(=O)(=O)c5cc4OCCCOc4cc5" 2WX InChI InChI 1.03 "InChI=1S/C24H20ClNO4S2/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-22(16)31-23)26-32(27,28)17-10-11-20-21(15-17)30-13-5-12-29-20/h1-4,6-11,14-15,24,26H,5,12-13H2/t24-/m1/s1" 2WX InChIKey InChI 1.03 TYGYAUYMFQMBTE-XMMPIXPASA-N 2WX SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4" 2WX SMILES CACTVS 3.385 "Clc1ccccc1[CH](N[S](=O)(=O)c2ccc3OCCCOc3c2)c4sc5ccccc5c4" 2WX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cc(s2)[C@@H](c3ccccc3Cl)NS(=O)(=O)c4ccc5c(c4)OCCCO5" 2WX SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cc(s2)C(c3ccccc3Cl)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 2WX "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide" 2WX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)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 2WX "Create component" 2014-03-24 RCSB 2WX "Initial release" 2015-05-13 RCSB #