data_9RF # _chem_comp.id 9RF _chem_comp.name "{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 F3 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 440.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RF _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 6A6P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9RF C10 C1 C 0 1 Y N N -5.191 4.365 39.356 -2.939 0.229 0.628 C10 9RF 1 9RF C13 C2 C 0 1 Y N N -5.954 3.071 41.355 -5.307 -0.002 1.367 C13 9RF 2 9RF C15 C3 C 0 1 Y N N -5.192 3.614 43.553 -7.102 0.137 -0.211 C15 9RF 3 9RF C20 C4 C 0 1 Y N N -4.416 4.642 43.040 -6.197 0.338 -1.238 C20 9RF 4 9RF C21 C5 C 0 1 Y N N -4.428 4.887 41.681 -4.843 0.361 -0.973 C21 9RF 5 9RF C22 C6 C 0 1 Y N N -7.816 6.554 34.460 3.898 0.406 0.222 C22 9RF 6 9RF C24 C7 C 0 1 Y N N -9.575 7.823 35.528 6.127 -0.396 -0.144 C24 9RF 7 9RF C26 C8 C 0 1 N N N -9.608 10.157 35.350 7.887 1.204 -0.127 C26 9RF 8 9RF C01 C9 C 0 1 N N N -11.127 6.793 37.199 6.598 -2.828 -0.530 C01 9RF 9 9RF C02 C10 C 0 1 Y N N -9.959 6.713 36.231 5.645 -1.691 -0.266 C02 9RF 10 9RF C03 C11 C 0 1 Y N N -9.283 5.523 36.059 4.292 -1.939 -0.144 C03 9RF 11 9RF C04 C12 C 0 1 Y N N -8.223 5.444 35.178 3.414 -0.891 0.101 C04 9RF 12 9RF C06 C13 C 0 1 N N N -5.638 4.270 35.331 0.997 0.445 0.562 C06 9RF 13 9RF C07 C14 C 0 1 Y N N -5.413 4.462 36.827 -0.498 0.343 0.721 C07 9RF 14 9RF C12 C15 C 0 1 Y N N -5.189 4.096 40.846 -4.389 0.195 0.336 C12 9RF 15 9RF C14 C16 C 0 1 Y N N -5.961 2.834 42.712 -6.658 -0.033 1.088 C14 9RF 16 9RF C16 C17 C 0 1 N N N -5.219 3.332 45.047 -8.579 0.103 -0.509 C16 9RF 17 9RF C23 C18 C 0 1 Y N N -8.507 7.741 34.633 5.251 0.651 0.100 C23 9RF 18 9RF C27 C19 C 0 1 N N N -9.865 10.507 33.879 9.383 1.278 -0.289 C27 9RF 19 9RF F17 F1 F 0 1 N N N -5.701 4.412 45.714 -9.290 0.566 0.603 F17 9RF 20 9RF F18 F2 F 0 1 N N N -3.955 3.047 45.453 -8.852 0.921 -1.611 F18 9RF 21 9RF F19 F3 F 0 1 N N N -6.079 2.306 45.331 -8.967 -1.210 -0.796 F19 9RF 22 9RF N08 N1 N 0 1 Y N N -4.814 5.504 37.402 -1.125 0.150 1.836 N08 9RF 23 9RF N09 N2 N 0 1 Y N N -4.683 5.441 38.778 -2.385 0.089 1.802 N09 9RF 24 9RF O25 O1 O 0 1 N N N -10.298 9.000 35.732 7.460 -0.153 -0.264 O25 9RF 25 9RF O28 O2 O 0 1 N N N -10.663 9.817 33.182 10.019 0.272 -0.500 O28 9RF 26 9RF O29 O3 O 0 1 N N N -9.267 11.512 33.401 10.010 2.462 -0.199 O29 9RF 27 9RF S05 S1 S 0 1 N N N -7.369 3.863 34.998 1.687 -1.205 0.257 S05 9RF 28 9RF S11 S2 S 0 1 Y N N -5.840 3.374 38.090 -1.644 0.460 -0.547 S11 9RF 29 9RF H131 H1 H 0 0 N N N -6.546 2.456 40.694 -4.961 -0.135 2.382 H131 9RF 30 9RF H201 H2 H 0 0 N N N -3.808 5.246 43.697 -6.551 0.470 -2.250 H201 9RF 31 9RF H211 H3 H 0 0 N N N -3.842 5.697 41.273 -4.137 0.517 -1.776 H211 9RF 32 9RF H221 H4 H 0 0 N N N -6.979 6.496 33.780 3.215 1.222 0.408 H221 9RF 33 9RF H262 H5 H 0 0 N N N -8.530 9.994 35.495 7.609 1.574 0.860 H262 9RF 34 9RF H261 H6 H 0 0 N N N -9.940 10.995 35.980 7.408 1.814 -0.892 H261 9RF 35 9RF H012 H7 H 0 0 N N N -12.060 6.553 36.669 6.944 -3.240 0.418 H012 9RF 36 9RF H013 H8 H 0 0 N N N -10.975 6.074 38.017 6.088 -3.605 -1.100 H013 9RF 37 9RF H011 H9 H 0 0 N N N -11.191 7.810 37.613 7.452 -2.461 -1.100 H011 9RF 38 9RF H031 H10 H 0 0 N N N -9.585 4.648 36.616 3.917 -2.947 -0.239 H031 9RF 39 9RF H062 H11 H 0 0 N N N -4.998 3.451 34.971 1.230 1.097 -0.279 H062 9RF 40 9RF H061 H12 H 0 0 N N N -5.377 5.199 34.803 1.432 0.857 1.473 H061 9RF 41 9RF H141 H13 H 0 0 N N N -6.568 2.038 43.118 -7.369 -0.189 1.885 H141 9RF 42 9RF H231 H14 H 0 0 N N N -8.216 8.615 34.068 5.628 1.659 0.195 H231 9RF 43 9RF H1 H15 H 0 1 N N N -9.520 11.629 32.493 10.971 2.459 -0.310 H1 9RF 44 # # 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 9RF O28 C27 DOUB N N 1 9RF O29 C27 SING N N 2 9RF C27 C26 SING N N 3 9RF C22 C23 SING Y N 4 9RF C22 C04 DOUB Y N 5 9RF C23 C24 DOUB Y N 6 9RF S05 C04 SING N N 7 9RF S05 C06 SING N N 8 9RF C04 C03 SING Y N 9 9RF C06 C07 SING N N 10 9RF C26 O25 SING N N 11 9RF C24 O25 SING N N 12 9RF C24 C02 SING Y N 13 9RF C03 C02 DOUB Y N 14 9RF C02 C01 SING N N 15 9RF C07 N08 DOUB Y N 16 9RF C07 S11 SING Y N 17 9RF N08 N09 SING Y N 18 9RF S11 C10 SING Y N 19 9RF N09 C10 DOUB Y N 20 9RF C10 C12 SING N N 21 9RF C12 C13 DOUB Y N 22 9RF C12 C21 SING Y N 23 9RF C13 C14 SING Y N 24 9RF C21 C20 DOUB Y N 25 9RF C14 C15 DOUB Y N 26 9RF C20 C15 SING Y N 27 9RF C15 C16 SING N N 28 9RF C16 F19 SING N N 29 9RF C16 F18 SING N N 30 9RF C16 F17 SING N N 31 9RF C13 H131 SING N N 32 9RF C20 H201 SING N N 33 9RF C21 H211 SING N N 34 9RF C22 H221 SING N N 35 9RF C26 H262 SING N N 36 9RF C26 H261 SING N N 37 9RF C01 H012 SING N N 38 9RF C01 H013 SING N N 39 9RF C01 H011 SING N N 40 9RF C03 H031 SING N N 41 9RF C06 H062 SING N N 42 9RF C06 H061 SING N N 43 9RF C14 H141 SING N N 44 9RF C23 H231 SING N N 45 9RF O29 H1 SING N N 46 # # 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 9RF SMILES ACDLabs 12.01 "c3(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O)O)c(C)c2)s3" 9RF InChI InChI 1.03 "InChI=1S/C19H15F3N2O3S2/c1-11-8-14(6-7-15(11)27-9-17(25)26)28-10-16-23-24-18(29-16)12-2-4-13(5-3-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)" 9RF InChIKey InChI 1.03 NLJZRFBMZSIDNW-UHFFFAOYSA-N 9RF SMILES_CANONICAL CACTVS 3.385 "Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O" 9RF SMILES CACTVS 3.385 "Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O" 9RF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F" 9RF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F" # # 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 9RF "SYSTEMATIC NAME" ACDLabs 12.01 "{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid" 9RF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-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 9RF "Create component" 2018-06-29 PDBJ 9RF "Initial release" 2019-07-10 RCSB ##