data_8RR # _chem_comp.id 8RR _chem_comp.name "2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F3 N O3 S Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-01 _chem_comp.pdbx_modified_date 2018-07-27 _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 500.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8RR _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 5Y7X _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 8RR C13 C1 C 0 1 Y N N -6.293 -22.758 35.978 0.156 -0.677 0.150 C13 8RR 1 8RR C17 C2 C 0 1 Y N N -8.564 -20.375 34.212 -4.255 -0.434 -0.092 C17 8RR 2 8RR C21 C3 C 0 1 N N N -9.765 -16.463 35.259 -8.275 -0.880 -0.649 C21 8RR 3 8RR C22 C4 C 0 1 N N N -9.946 -16.073 33.789 -9.778 -0.845 -0.756 C22 8RR 4 8RR C26 C5 C 0 1 N N N -11.820 -19.623 36.904 -6.888 2.660 1.254 C26 8RR 5 8RR C02 C6 C 0 1 N N N -5.092 -23.126 44.316 8.671 0.216 -0.166 C02 8RR 6 8RR C05 C7 C 0 1 Y N N -5.167 -22.887 42.812 7.179 0.024 -0.076 C05 8RR 7 8RR C06 C8 C 0 1 Y N N -4.433 -21.884 42.200 6.342 0.727 -0.926 C06 8RR 8 8RR C07 C9 C 0 1 Y N N -4.515 -21.699 40.822 4.976 0.557 -0.850 C07 8RR 9 8RR C08 C10 C 0 1 Y N N -5.348 -22.533 40.094 4.436 -0.328 0.089 C08 8RR 10 8RR C09 C11 C 0 1 Y N N -5.540 -22.430 38.587 2.978 -0.510 0.180 C09 8RR 11 8RR C11 C12 C 0 1 Y N N -5.408 -21.675 36.326 0.952 -1.369 0.987 C11 8RR 12 8RR C12 C13 C 0 1 N N N -4.880 -20.732 35.242 0.304 -2.300 1.978 C12 8RR 13 8RR C14 C14 C 0 1 N N N -6.839 -23.127 34.591 -1.346 -0.666 0.031 C14 8RR 14 8RR C16 C15 C 0 1 Y N N -9.181 -21.423 34.894 -3.739 0.700 0.523 C16 8RR 15 8RR C18 C16 C 0 1 Y N N -9.007 -19.066 34.409 -5.618 -0.563 -0.269 C18 8RR 16 8RR C19 C17 C 0 1 Y N N -10.062 -18.837 35.284 -6.472 0.440 0.167 C19 8RR 17 8RR C25 C18 C 0 1 Y N N -10.662 -19.889 35.944 -5.958 1.572 0.781 C25 8RR 18 8RR C27 C19 C 0 1 Y N N -10.225 -21.178 35.759 -4.595 1.703 0.959 C27 8RR 19 8RR C29 C20 C 0 1 Y N N -6.070 -23.533 40.713 5.288 -1.034 0.944 C29 8RR 20 8RR C30 C21 C 0 1 Y N N -5.981 -23.714 42.071 6.652 -0.857 0.852 C30 8RR 21 8RR F01 F1 F 0 1 N N N -5.728 -24.288 44.634 9.060 1.254 0.687 F01 8RR 22 8RR F03 F2 F 0 1 N N N -5.708 -22.124 45.006 9.316 -0.966 0.213 F03 8RR 23 8RR F04 F3 F 0 1 N N N -3.787 -23.218 44.678 9.021 0.537 -1.482 F04 8RR 24 8RR N10 N1 N 0 1 Y N N -5.036 -21.532 37.691 2.274 -1.278 0.986 N10 8RR 25 8RR O20 O1 O 0 1 N N N -10.581 -17.563 35.531 -7.815 0.312 -0.009 O20 8RR 26 8RR O23 O2 O 0 1 N N N -10.797 -16.648 33.052 -10.392 0.104 -0.327 O23 8RR 27 8RR O24 O3 O 0 1 N N N -9.222 -15.152 33.339 -10.434 -1.867 -1.327 O24 8RR 28 8RR S15 S1 S 0 1 N N N -8.655 -23.158 34.678 -1.999 0.865 0.751 S15 8RR 29 8RR SE SE1 SE 0 0 Y N N -6.642 -23.613 37.622 1.523 0.334 -0.875 SE 8RR 30 8RR H1 H1 H 0 1 N N N -7.747 -20.575 33.534 -3.589 -1.212 -0.435 H1 8RR 31 8RR H2 H2 H 0 1 N N N -8.713 -16.726 35.446 -7.972 -1.747 -0.063 H2 8RR 32 8RR H3 H3 H 0 1 N N N -10.052 -15.620 35.904 -7.841 -0.947 -1.647 H3 8RR 33 8RR H4 H4 H 0 1 N N N -12.771 -19.671 36.354 -7.187 2.460 2.282 H4 8RR 34 8RR H5 H5 H 0 1 N N N -11.818 -20.382 37.700 -6.377 3.621 1.204 H5 8RR 35 8RR H6 H6 H 0 1 N N N -11.704 -18.624 37.350 -7.772 2.685 0.616 H6 8RR 36 8RR H7 H7 H 0 1 N N N -3.796 -21.244 42.793 6.761 1.410 -1.651 H7 8RR 37 8RR H8 H8 H 0 1 N N N -3.943 -20.924 40.333 4.324 1.107 -1.514 H8 8RR 38 8RR H9 H9 H 0 1 N N N -4.212 -19.986 35.698 0.200 -3.290 1.533 H9 8RR 39 8RR H10 H10 H 0 1 N N N -4.324 -21.312 34.491 0.923 -2.367 2.873 H10 8RR 40 8RR H11 H11 H 0 1 N N N -5.725 -20.220 34.758 -0.681 -1.917 2.246 H11 8RR 41 8RR H12 H12 H 0 1 N N N -6.464 -24.118 34.296 -1.628 -0.723 -1.020 H12 8RR 42 8RR H13 H13 H 0 1 N N N -6.515 -22.378 33.853 -1.759 -1.523 0.564 H13 8RR 43 8RR H14 H14 H 0 1 N N N -8.537 -18.244 33.889 -6.019 -1.444 -0.748 H14 8RR 44 8RR H15 H15 H 0 1 N N N -10.696 -21.993 36.288 -4.195 2.585 1.438 H15 8RR 45 8RR H16 H16 H 0 1 N N N -6.708 -24.177 40.126 4.878 -1.719 1.671 H16 8RR 46 8RR H17 H17 H 0 1 N N N -6.545 -24.498 42.554 7.311 -1.402 1.511 H17 8RR 47 8RR H18 H18 H 0 1 N N N -9.433 -15.001 32.425 -11.398 -1.799 -1.372 H18 8RR 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 8RR O23 C22 DOUB N N 1 8RR O24 C22 SING N N 2 8RR C22 C21 SING N N 3 8RR C17 C18 DOUB Y N 4 8RR C17 C16 SING Y N 5 8RR C18 C19 SING Y N 6 8RR C14 S15 SING N N 7 8RR C14 C13 SING N N 8 8RR S15 C16 SING N N 9 8RR C16 C27 DOUB Y N 10 8RR C12 C11 SING N N 11 8RR C21 O20 SING N N 12 8RR C19 O20 SING N N 13 8RR C19 C25 DOUB Y N 14 8RR C27 C25 SING Y N 15 8RR C25 C26 SING N N 16 8RR C13 C11 DOUB Y N 17 8RR C13 SE SING Y N 18 8RR C11 N10 SING Y N 19 8RR SE C09 SING Y N 20 8RR N10 C09 DOUB Y N 21 8RR C09 C08 SING N N 22 8RR C08 C29 DOUB Y N 23 8RR C08 C07 SING Y N 24 8RR C29 C30 SING Y N 25 8RR C07 C06 DOUB Y N 26 8RR C30 C05 DOUB Y N 27 8RR C06 C05 SING Y N 28 8RR C05 C02 SING N N 29 8RR C02 F01 SING N N 30 8RR C02 F04 SING N N 31 8RR C02 F03 SING N N 32 8RR C17 H1 SING N N 33 8RR C21 H2 SING N N 34 8RR C21 H3 SING N N 35 8RR C26 H4 SING N N 36 8RR C26 H5 SING N N 37 8RR C26 H6 SING N N 38 8RR C06 H7 SING N N 39 8RR C07 H8 SING N N 40 8RR C12 H9 SING N N 41 8RR C12 H10 SING N N 42 8RR C12 H11 SING N N 43 8RR C14 H12 SING N N 44 8RR C14 H13 SING N N 45 8RR C18 H14 SING N N 46 8RR C27 H15 SING N N 47 8RR C29 H16 SING N N 48 8RR C30 H17 SING N N 49 8RR O24 H18 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 8RR InChI InChI 1.03 "InChI=1S/C21H18F3NO3SSe/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)" 8RR InChIKey InChI 1.03 FLCJPWUNOIWRCO-UHFFFAOYSA-N 8RR SMILES_CANONICAL CACTVS 3.385 "Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O" 8RR SMILES CACTVS 3.385 "Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O" 8RR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C" 8RR SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)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 8RR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-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 8RR "Create component" 2017-09-01 PDBJ 8RR "Initial release" 2018-08-01 RCSB #