data_7T1 # _chem_comp.id 7T1 _chem_comp.name "{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F3 N O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-05 _chem_comp.pdbx_modified_date 2017-03-17 _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 453.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7T1 _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 5U46 _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 7T1 C4 C1 C 0 1 Y N N 42.240 0.363 136.513 -5.329 -0.121 1.255 C4 7T1 1 7T1 C5 C2 C 0 1 Y N N 43.297 1.109 136.004 -4.399 0.172 0.257 C5 7T1 2 7T1 C6 C3 C 0 1 N N N 41.961 1.650 140.057 -8.580 0.165 -0.640 C6 7T1 3 7T1 C7 C4 C 0 1 Y N N 43.707 0.863 134.587 -2.953 0.176 0.567 C7 7T1 4 7T1 C8 C5 C 0 1 Y N N 43.912 -0.041 132.464 -1.121 -0.025 1.823 C8 7T1 5 7T1 C10 C6 C 0 1 N N N 43.632 -1.017 131.352 -0.397 -0.294 3.117 C10 7T1 6 7T1 C13 C7 C 0 1 Y N N 48.737 -0.269 133.098 4.314 -1.909 -0.407 C13 7T1 7 7T1 C15 C8 C 0 1 Y N N 47.974 -2.362 131.445 5.277 0.645 0.085 C15 7T1 8 7T1 C17 C9 C 0 1 Y N N 49.150 -1.564 133.385 5.665 -1.648 -0.522 C17 7T1 9 7T1 C20 C10 C 0 1 N N N 49.180 -5.423 130.999 9.403 1.313 -0.299 C20 7T1 10 7T1 O2 O1 O 0 1 N N N 48.630 -6.322 130.325 10.035 0.335 -0.620 O2 7T1 11 7T1 O1 O2 O 0 1 N N N 50.200 -4.816 130.609 10.031 2.483 -0.099 O1 7T1 12 7T1 C19 C11 C 0 1 N N N 48.592 -5.074 132.349 7.909 1.221 -0.124 C19 7T1 13 7T1 O O3 O 0 1 N N N 49.197 -3.889 132.868 7.480 -0.116 -0.391 O 7T1 14 7T1 C16 C12 C 0 1 Y N N 48.769 -2.617 132.564 6.149 -0.371 -0.277 C16 7T1 15 7T1 C18 C13 C 0 1 N N N 50.013 -1.793 134.602 6.614 -2.751 -0.914 C18 7T1 16 7T1 C14 C14 C 0 1 Y N N 47.561 -1.063 131.161 3.924 0.389 0.189 C14 7T1 17 7T1 C12 C15 C 0 1 Y N N 47.940 -0.014 131.990 3.438 -0.891 -0.051 C12 7T1 18 7T1 S1 S1 S 0 1 N N N 47.451 1.576 131.655 1.712 -1.218 0.082 S1 7T1 19 7T1 C11 C16 C 0 1 N N N 45.737 1.644 131.246 1.025 0.396 0.542 C11 7T1 20 7T1 C9 C17 C 0 1 Y N N 44.862 1.107 132.359 -0.470 0.280 0.696 C9 7T1 21 7T1 S S2 S 0 1 Y N N 44.858 1.948 133.870 -1.662 0.525 -0.579 S 7T1 22 7T1 N N1 N 0 1 Y N N 43.333 -0.107 133.705 -2.430 -0.073 1.734 N 7T1 23 7T1 C C18 C 0 1 Y N N 43.927 2.044 136.824 -4.839 0.462 -1.035 C 7T1 24 7T1 C3 C19 C 0 1 Y N N 41.812 0.540 137.822 -6.676 -0.123 0.959 C3 7T1 25 7T1 C2 C20 C 0 1 Y N N 42.435 1.473 138.640 -7.106 0.170 -0.323 C2 7T1 26 7T1 C1 C21 C 0 1 Y N N 43.496 2.222 138.139 -6.189 0.457 -1.318 C1 7T1 27 7T1 F F1 F 0 1 N N N 42.346 2.817 140.538 -9.231 -0.757 0.187 F 7T1 28 7T1 F1 F2 F 0 1 N N N 40.643 1.582 140.084 -9.108 1.441 -0.421 F1 7T1 29 7T1 F2 F3 F 0 1 N N N 42.456 0.689 140.812 -8.768 -0.195 -1.978 F2 7T1 30 7T1 H3 H1 H 0 1 N N N 41.746 -0.362 135.883 -4.994 -0.350 2.256 H3 7T1 31 7T1 H5 H2 H 0 1 N N N 42.906 -1.768 131.697 -0.169 -1.357 3.192 H5 7T1 32 7T1 H6 H3 H 0 1 N N N 43.219 -0.478 130.487 0.531 0.279 3.141 H6 7T1 33 7T1 H4 H4 H 0 1 N N N 44.567 -1.518 131.060 -1.028 0.003 3.955 H4 7T1 34 7T1 H9 H5 H 0 1 N N N 49.038 0.545 133.741 3.937 -2.903 -0.598 H9 7T1 35 7T1 H11 H6 H 0 1 N N N 47.679 -3.175 130.798 5.655 1.638 0.275 H11 7T1 36 7T1 H17 H7 H 0 1 N N N 50.460 -5.147 129.758 10.990 2.493 -0.224 H17 7T1 37 7T1 H16 H8 H 0 1 N N N 47.510 -4.910 132.241 7.646 1.490 0.899 H16 7T1 38 7T1 H15 H9 H 0 1 N N N 48.769 -5.906 133.047 7.419 1.905 -0.817 H15 7T1 39 7T1 H12 H10 H 0 1 N N N 51.073 -1.706 134.322 6.713 -2.777 -1.999 H12 7T1 40 7T1 H14 H11 H 0 1 N N N 49.773 -1.041 135.368 7.590 -2.567 -0.465 H14 7T1 41 7T1 H13 H12 H 0 1 N N N 49.821 -2.799 135.003 6.227 -3.706 -0.561 H13 7T1 42 7T1 H10 H13 H 0 1 N N N 46.945 -0.870 130.295 3.245 1.180 0.470 H10 7T1 43 7T1 H7 H14 H 0 1 N N N 45.460 2.691 131.052 1.463 0.722 1.485 H7 7T1 44 7T1 H8 H15 H 0 1 N N N 45.565 1.045 130.340 1.255 1.124 -0.236 H8 7T1 45 7T1 H H16 H 0 1 N N N 44.749 2.631 136.441 -4.124 0.690 -1.812 H 7T1 46 7T1 H2 H17 H 0 1 N N N 40.992 -0.050 138.205 -7.397 -0.354 1.730 H2 7T1 47 7T1 H1 H18 H 0 1 N N N 43.989 2.945 138.772 -6.531 0.681 -2.318 H1 7T1 48 # 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 7T1 O2 C20 DOUB N N 1 7T1 O1 C20 SING N N 2 7T1 C20 C19 SING N N 3 7T1 C14 C15 DOUB Y N 4 7T1 C14 C12 SING Y N 5 7T1 C11 S1 SING N N 6 7T1 C11 C9 SING N N 7 7T1 C10 C8 SING N N 8 7T1 C15 C16 SING Y N 9 7T1 S1 C12 SING N N 10 7T1 C12 C13 DOUB Y N 11 7T1 C19 O SING N N 12 7T1 C9 C8 DOUB Y N 13 7T1 C9 S SING Y N 14 7T1 C8 N SING Y N 15 7T1 C16 O SING N N 16 7T1 C16 C17 DOUB Y N 17 7T1 C13 C17 SING Y N 18 7T1 C17 C18 SING N N 19 7T1 N C7 DOUB Y N 20 7T1 S C7 SING Y N 21 7T1 C7 C5 SING N N 22 7T1 C5 C4 DOUB Y N 23 7T1 C5 C SING Y N 24 7T1 C4 C3 SING Y N 25 7T1 C C1 DOUB Y N 26 7T1 C3 C2 DOUB Y N 27 7T1 C1 C2 SING Y N 28 7T1 C2 C6 SING N N 29 7T1 C6 F1 SING N N 30 7T1 C6 F SING N N 31 7T1 C6 F2 SING N N 32 7T1 C4 H3 SING N N 33 7T1 C10 H5 SING N N 34 7T1 C10 H6 SING N N 35 7T1 C10 H4 SING N N 36 7T1 C13 H9 SING N N 37 7T1 C15 H11 SING N N 38 7T1 O1 H17 SING N N 39 7T1 C19 H16 SING N N 40 7T1 C19 H15 SING N N 41 7T1 C18 H12 SING N N 42 7T1 C18 H14 SING N N 43 7T1 C18 H13 SING N N 44 7T1 C14 H10 SING N N 45 7T1 C11 H7 SING N N 46 7T1 C11 H8 SING N N 47 7T1 C H SING N N 48 7T1 C3 H2 SING N N 49 7T1 C1 H1 SING N N 50 # 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 7T1 SMILES ACDLabs 12.01 "c1cc(C(F)(F)F)ccc1c2sc(c(n2)C)CSc3cc(C)c(cc3)OCC(=O)O" 7T1 InChI InChI 1.03 "InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)" 7T1 InChIKey InChI 1.03 YDBLKRPLXZNVNB-UHFFFAOYSA-N 7T1 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O" 7T1 SMILES CACTVS 3.385 "Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O" 7T1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(cc3)C(F)(F)F)C" 7T1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(cc3)C(F)(F)F)C" # 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 7T1 "SYSTEMATIC NAME" ACDLabs 12.01 "{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid" 7T1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7T1 "Create component" 2016-12-05 RCSB 7T1 "Initial release" 2017-03-22 RCSB #