data_GWE # _chem_comp.id GWE _chem_comp.name "N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 Cl F4 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 546.919 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWE _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 3DLG _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 GWE C1 C1 C 0 1 Y N N -2.220 -34.568 22.675 -2.742 1.789 0.360 C1 GWE 1 GWE C2 C2 C 0 1 Y N N -2.073 -34.765 24.169 -3.747 1.059 1.013 C2 GWE 2 GWE C3 C3 C 0 1 Y N N -1.438 -35.895 24.624 -5.085 1.428 0.850 C3 GWE 3 GWE C4 C4 C 0 1 Y N N -0.896 -36.912 23.697 -5.409 2.504 0.052 C4 GWE 4 GWE C5 C5 C 0 1 Y N N -1.015 -36.747 22.354 -4.413 3.223 -0.591 C5 GWE 5 GWE C6 C6 C 0 1 Y N N -1.701 -35.532 21.816 -3.087 2.869 -0.439 C6 GWE 6 GWE CL1 CL1 CL 0 0 N N N -0.127 -38.310 24.356 -7.072 2.962 -0.149 CL1 GWE 7 GWE C7 C7 C 0 1 N N N -2.591 -33.710 25.110 -3.393 -0.091 1.864 C7 GWE 8 GWE O1 O1 O 0 1 N N N -3.699 -33.231 24.908 -3.426 0.016 3.075 O1 GWE 9 GWE C8 C8 C 0 1 Y N N -1.805 -33.172 26.307 -2.997 -1.374 1.246 C8 GWE 10 GWE C9 C9 C 0 1 Y N N -2.492 -32.571 27.400 -2.766 -2.496 2.045 C9 GWE 11 GWE C10 C10 C 0 1 Y N N -1.748 -32.044 28.498 -2.398 -3.692 1.461 C10 GWE 12 GWE C11 C11 C 0 1 Y N N -0.335 -32.134 28.511 -2.257 -3.779 0.084 C11 GWE 13 GWE C12 C12 C 0 1 Y N N 0.349 -32.734 27.428 -2.485 -2.671 -0.711 C12 GWE 14 GWE C13 C13 C 0 1 Y N N -0.386 -33.244 26.348 -2.859 -1.472 -0.140 C13 GWE 15 GWE C14 C14 C 0 1 N N N 1.872 -32.834 27.396 -2.329 -2.774 -2.207 C14 GWE 16 GWE F1 F1 F 0 1 N N N 2.388 -32.846 28.648 -1.952 -4.078 -2.547 F1 GWE 17 GWE F2 F2 F 0 1 N N N 2.362 -31.766 26.713 -3.546 -2.464 -2.825 F2 GWE 18 GWE F3 F3 F 0 1 N N N 2.264 -33.972 26.761 -1.346 -1.877 -2.636 F3 GWE 19 GWE F4 F4 F 0 1 N N N -2.368 -31.446 29.505 -2.173 -4.779 2.231 F4 GWE 20 GWE O2 O2 O 0 1 N N N -2.889 -33.448 22.250 -1.439 1.444 0.514 O2 GWE 21 GWE C15 C15 C 0 1 N N N -3.418 -33.330 20.892 -0.472 2.234 -0.181 C15 GWE 22 GWE C16 C16 C 0 1 N N N -4.823 -33.891 20.967 0.909 1.706 0.108 C16 GWE 23 GWE O3 O3 O 0 1 N N N -5.320 -34.312 19.923 1.051 0.748 0.838 O3 GWE 24 GWE N1 N1 N 0 1 N N N -5.469 -33.900 22.194 1.986 2.299 -0.444 N1 GWE 25 GWE C17 C17 C 0 1 Y N N -6.550 -34.659 22.585 3.259 1.749 -0.257 C17 GWE 26 GWE C18 C18 C 0 1 Y N N -7.309 -34.194 23.804 4.210 1.837 -1.266 C18 GWE 27 GWE C19 C19 C 0 1 Y N N -8.376 -34.906 24.226 5.465 1.293 -1.080 C19 GWE 28 GWE C20 C20 C 0 1 Y N N -8.818 -36.148 23.513 5.777 0.662 0.111 C20 GWE 29 GWE C21 C21 C 0 1 Y N N -8.147 -36.571 22.427 4.833 0.572 1.117 C21 GWE 30 GWE C22 C22 C 0 1 Y N N -6.976 -35.802 21.946 3.577 1.119 0.938 C22 GWE 31 GWE C23 C23 C 0 1 N N N -6.906 -32.974 24.591 3.871 2.524 -2.564 C23 GWE 32 GWE S1 S1 S 0 1 N N N -10.209 -37.058 24.114 7.424 -0.049 0.352 S1 GWE 33 GWE N2 N2 N 0 1 N N N -9.679 -38.476 24.724 9.016 -0.737 0.584 N2 GWE 34 GWE O4 O4 O 0 1 N N N -11.285 -37.361 22.860 7.183 -1.049 -0.951 O4 GWE 35 GWE O5 O5 O 0 1 N N N -10.953 -36.189 25.344 6.986 -0.548 1.873 O5 GWE 36 GWE H3 H3 H 0 1 N N N -1.332 -36.045 25.688 -5.864 0.870 1.349 H3 GWE 37 GWE H5 H5 H 0 1 N N N -0.616 -37.489 21.678 -4.676 4.065 -1.215 H5 GWE 38 GWE H6 H6 H 0 1 N N N -1.795 -35.401 20.748 -2.317 3.434 -0.943 H6 GWE 39 GWE H9 H9 H 0 1 N N N -3.571 -32.514 27.398 -2.875 -2.428 3.118 H9 GWE 40 GWE H11 H11 H 0 1 N N N 0.222 -31.744 29.350 -1.968 -4.716 -0.369 H11 GWE 41 GWE H13 H13 H 0 1 N N N 0.141 -33.704 25.525 -3.041 -0.609 -0.764 H13 GWE 42 GWE H15 H15 H 0 1 N N N -3.430 -32.280 20.564 -0.664 2.183 -1.253 H15 GWE 43 GWE H15A H15A H 0 0 N N N -2.798 -33.871 20.161 -0.543 3.270 0.152 H15A GWE 44 GWE HN1 HN1 H 0 1 N N N -5.103 -33.275 22.884 1.879 3.106 -0.970 HN1 GWE 45 GWE H19 H19 H 0 1 N N N -8.923 -34.573 25.096 6.205 1.361 -1.864 H19 GWE 46 GWE H21 H21 H 0 1 N N N -8.460 -37.466 21.909 5.079 0.078 2.045 H21 GWE 47 GWE H22 H22 H 0 1 N N N -6.443 -36.146 21.072 2.842 1.054 1.727 H22 GWE 48 GWE H23 H23 H 0 1 N N N -6.808 -33.239 25.654 4.118 3.583 -2.490 H23 GWE 49 GWE H23A H23A H 0 0 N N N -5.942 -32.598 24.216 4.444 2.074 -3.374 H23A GWE 50 GWE H23B H23B H 0 0 N N N -7.674 -32.194 24.477 2.806 2.413 -2.767 H23B GWE 51 GWE HNS HNS H 0 1 N N N -9.571 -39.139 23.983 9.573 -0.653 -0.253 HNS GWE 52 GWE HNSA HNSA H 0 0 N N N -8.799 -38.336 25.177 9.482 -0.312 1.372 HNSA GWE 53 GWE H18 H18 H 0 1 N N N -12.168 -37.418 23.206 6.322 -0.939 -1.378 H18 GWE 54 GWE H191 H191 H 0 0 N N N -11.093 -36.756 26.093 7.686 -1.014 2.351 H191 GWE 55 # 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 GWE C1 C2 SING Y N 1 GWE C2 C3 DOUB Y N 2 GWE C2 C7 SING N N 3 GWE C3 H3 SING N N 4 GWE C4 C3 SING Y N 5 GWE C4 CL1 SING N N 6 GWE C5 C4 DOUB Y N 7 GWE C5 H5 SING N N 8 GWE C6 C1 DOUB Y N 9 GWE C6 C5 SING Y N 10 GWE C6 H6 SING N N 11 GWE C7 C8 SING N N 12 GWE O1 C7 DOUB N N 13 GWE C8 C13 DOUB Y N 14 GWE C8 C9 SING Y N 15 GWE C9 C10 DOUB Y N 16 GWE C9 H9 SING N N 17 GWE C10 C11 SING Y N 18 GWE C10 F4 SING N N 19 GWE C11 H11 SING N N 20 GWE C12 C11 DOUB Y N 21 GWE C13 C12 SING Y N 22 GWE C13 H13 SING N N 23 GWE C14 C12 SING N N 24 GWE C14 F1 SING N N 25 GWE F2 C14 SING N N 26 GWE F3 C14 SING N N 27 GWE O2 C1 SING N N 28 GWE C15 O2 SING N N 29 GWE C15 C16 SING N N 30 GWE C15 H15 SING N N 31 GWE C15 H15A SING N N 32 GWE C16 N1 SING N N 33 GWE O3 C16 DOUB N N 34 GWE N1 C17 SING N N 35 GWE N1 HN1 SING N N 36 GWE C17 C18 SING Y N 37 GWE C18 C19 DOUB Y N 38 GWE C18 C23 SING N N 39 GWE C19 H19 SING N N 40 GWE C20 C19 SING Y N 41 GWE C20 S1 SING N N 42 GWE C21 C20 DOUB Y N 43 GWE C21 H21 SING N N 44 GWE C22 C17 DOUB Y N 45 GWE C22 C21 SING Y N 46 GWE C22 H22 SING N N 47 GWE C23 H23 SING N N 48 GWE C23 H23A SING N N 49 GWE C23 H23B SING N N 50 GWE S1 N2 SING N N 51 GWE S1 O5 SING N N 52 GWE N2 HNS SING N N 53 GWE N2 HNSA SING N N 54 GWE O4 S1 SING N N 55 GWE O4 H18 SING N N 56 GWE O5 H191 SING N N 57 # 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 GWE SMILES ACDLabs 10.04 "Clc2cc(c(OCC(=O)Nc1ccc(cc1C)S(O)(O)N)cc2)C(=O)c3cc(F)cc(c3)C(F)(F)F" GWE SMILES_CANONICAL CACTVS 3.341 "Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(F)cc(c3)C(F)(F)F)[S](N)(O)O" GWE SMILES CACTVS 3.341 "Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(F)cc(c3)C(F)(F)F)[S](N)(O)O" GWE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)F)C(F)(F)F)Cl)S(N)(O)O" GWE SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)F)C(F)(F)F)Cl)S(N)(O)O" GWE InChI InChI 1.03 "InChI=1S/C23H19ClF4N2O5S/c1-12-6-17(36(29,33)34)3-4-19(12)30-21(31)11-35-20-5-2-15(24)10-18(20)22(32)13-7-14(23(26,27)28)9-16(25)8-13/h2-10,33-34H,11,29H2,1H3,(H,30,31)" GWE InChIKey InChI 1.03 RXLXGVALXIAUEE-UHFFFAOYSA-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 GWE "SYSTEMATIC NAME" ACDLabs 10.04 "N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GWE "Create component" 2008-07-03 RCSB GWE "Modify descriptor" 2011-06-04 RCSB #