data_D32 # _chem_comp.id D32 _chem_comp.name "(2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 F3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-07 _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 516.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D32 _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 3GZ9 _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 D32 O22 O22 O 0 1 N N N 38.621 77.797 -5.120 6.929 -5.205 -0.412 O22 D32 1 D32 C17 C17 C 0 1 N N N 38.072 76.780 -5.582 7.171 -3.895 -0.243 C17 D32 2 D32 O21 O21 O 0 1 N N N 38.747 76.104 -6.348 8.305 -3.480 -0.280 O21 D32 3 D32 C14 C14 C 0 1 N N N 36.620 76.459 -5.370 6.027 -2.942 -0.007 C14 D32 4 D32 O11 O11 O 0 1 N N N 36.307 75.227 -6.072 6.536 -1.615 0.141 O11 D32 5 D32 C5 C5 C 0 1 Y N N 36.656 74.003 -5.479 5.628 -0.627 0.362 C5 D32 6 D32 C10 C10 C 0 1 Y N N 37.594 73.793 -4.487 4.276 -0.931 0.434 C10 D32 7 D32 C8 C8 C 0 1 Y N N 37.894 72.470 -3.942 3.354 0.071 0.657 C8 D32 8 D32 C2 C2 C 0 1 Y N N 36.012 72.889 -5.974 6.055 0.683 0.521 C2 D32 9 D32 C6 C6 C 0 1 N N N 35.032 73.079 -7.109 7.524 1.011 0.449 C6 D32 10 D32 C1 C1 C 0 1 Y N N 36.315 71.614 -5.519 5.134 1.687 0.745 C1 D32 11 D32 C4 C4 C 0 1 N N N 35.561 70.504 -6.181 5.597 3.111 0.918 C4 D32 12 D32 C3 C3 C 0 1 Y N N 37.223 71.375 -4.490 3.780 1.385 0.811 C3 D32 13 D32 S7 S7 S 0 1 N N N 37.516 69.758 -3.951 2.603 2.665 1.097 S7 D32 14 D32 C13 C13 C 0 1 Y N N 36.517 69.557 -2.569 1.060 1.829 0.935 C13 D32 15 D32 C16 C16 C 0 1 Y N N 35.915 70.632 -1.937 0.325 1.501 2.066 C16 D32 16 D32 C20 C20 C 0 1 Y N N 35.071 70.492 -0.794 -0.885 0.845 1.936 C20 D32 17 D32 C15 C15 C 0 1 Y N N 36.307 68.307 -2.090 0.572 1.501 -0.329 C15 D32 18 D32 O1 O1 O 0 1 N N N 36.944 67.232 -2.727 1.286 1.825 -1.440 O1 D32 19 D32 C7 C7 C 0 1 N N N 36.617 65.997 -2.084 0.724 1.457 -2.701 C7 D32 20 D32 C11 C11 C 0 1 N N N 37.611 65.778 -1.039 1.626 1.883 -3.784 C11 D32 21 D32 C19 C19 C 0 1 N N N 38.525 65.505 -0.168 2.346 2.224 -4.647 C19 D32 22 D32 C18 C18 C 0 1 Y N N 35.478 68.154 -0.941 -0.641 0.844 -0.449 C18 D32 23 D32 C23 C23 C 0 1 Y N N 34.877 69.233 -0.267 -1.365 0.515 0.682 C23 D32 24 D32 C24 C24 C 0 1 N N N 34.007 69.096 0.976 -2.685 -0.200 0.548 C24 D32 25 D32 O25 O25 O 0 1 N N N 32.924 70.010 0.818 -3.737 0.760 0.436 O25 D32 26 D32 C26 C26 C 0 1 Y N N 31.657 69.687 0.304 -5.001 0.278 0.307 C26 D32 27 D32 C28 C28 C 0 1 Y N N 30.525 70.217 0.926 -6.071 1.154 0.194 C28 D32 28 D32 C30 C30 C 0 1 Y N N 29.280 69.897 0.488 -7.355 0.661 0.062 C30 D32 29 D32 C27 C27 C 0 1 Y N N 31.499 68.786 -0.746 -5.223 -1.092 0.282 C27 D32 30 D32 C29 C29 C 0 1 Y N N 30.234 68.454 -1.181 -6.509 -1.579 0.150 C29 D32 31 D32 C31 C31 C 0 1 Y N N 29.132 69.043 -0.588 -7.574 -0.704 0.043 C31 D32 32 D32 C32 C32 C 0 1 N N N 27.757 68.621 -1.047 -8.976 -1.239 -0.101 C32 D32 33 D32 F34 F34 F 0 1 N N N 27.016 68.168 -0.037 -9.543 -1.408 1.167 F34 D32 34 D32 F35 F35 F 0 1 N N N 27.837 67.569 -1.814 -9.746 -0.336 -0.840 F35 D32 35 D32 F33 F33 F 0 1 N N N 27.172 69.583 -1.700 -8.939 -2.471 -0.762 F33 D32 36 D32 HO22 HO22 H 0 0 N N N 39.504 77.864 -5.463 7.695 -5.777 -0.561 HO22 D32 37 D32 H14 H14 H 0 1 N N N 36.421 76.335 -4.295 5.345 -2.977 -0.857 H14 D32 38 D32 H14A H14A H 0 0 N N N 35.996 77.278 -5.756 5.495 -3.231 0.899 H14A D32 39 D32 H10 H10 H 0 1 N N N 38.130 74.645 -4.096 3.946 -1.952 0.314 H10 D32 40 D32 H8 H8 H 0 1 N N N 38.610 72.344 -3.143 2.301 -0.166 0.712 H8 D32 41 D32 H6 H6 H 0 1 N N N 34.009 73.125 -6.707 7.795 1.240 -0.582 H6 D32 42 D32 H6A H6A H 0 1 N N N 35.261 74.016 -7.638 7.735 1.874 1.081 H6A D32 43 D32 H6B H6B H 0 1 N N N 35.113 72.234 -7.808 8.104 0.156 0.795 H6B D32 44 D32 H4 H4 H 0 1 N N N 35.376 70.763 -7.234 5.626 3.604 -0.053 H4 D32 45 D32 H4A H4A H 0 1 N N N 36.152 69.578 -6.130 4.907 3.641 1.574 H4A D32 46 D32 H4B H4B H 0 1 N N N 34.600 70.355 -5.666 6.595 3.117 1.359 H4B D32 47 D32 H16 H16 H 0 1 N N N 36.092 71.623 -2.327 0.698 1.757 3.046 H16 D32 48 D32 H20 H20 H 0 1 N N N 34.595 71.354 -0.352 -1.456 0.590 2.816 H20 D32 49 D32 H7 H7 H 0 1 N N N 35.610 66.052 -1.645 0.596 0.375 -2.741 H7 D32 50 D32 H7A H7A H 0 1 N N N 36.623 65.168 -2.807 -0.244 1.942 -2.823 H7A D32 51 D32 H19 H19 H 0 1 N N N 39.275 65.281 0.547 2.990 2.528 -5.418 H19 D32 52 D32 H18 H18 H 0 1 N N N 35.302 67.156 -0.567 -1.021 0.589 -1.427 H18 D32 53 D32 H24 H24 H 0 1 N N N 33.630 68.067 1.070 -2.669 -0.827 -0.344 H24 D32 54 D32 H24A H24A H 0 0 N N N 34.582 69.318 1.887 -2.852 -0.822 1.427 H24A D32 55 D32 H28 H28 H 0 1 N N N 30.641 70.888 1.764 -5.901 2.220 0.210 H28 D32 56 D32 H30 H30 H 0 1 N N N 28.410 70.308 0.978 -8.188 1.342 -0.026 H30 D32 57 D32 H27 H27 H 0 1 N N N 32.366 68.348 -1.218 -4.392 -1.776 0.365 H27 D32 58 D32 H29 H29 H 0 1 N N N 30.104 67.739 -1.980 -6.682 -2.645 0.130 H29 D32 59 # 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 D32 C17 O22 SING N N 1 D32 O22 HO22 SING N N 2 D32 O21 C17 DOUB N N 3 D32 C17 C14 SING N N 4 D32 O11 C14 SING N N 5 D32 C14 H14 SING N N 6 D32 C14 H14A SING N N 7 D32 O11 C5 SING N N 8 D32 C2 C5 DOUB Y N 9 D32 C5 C10 SING Y N 10 D32 C10 C8 DOUB Y N 11 D32 C10 H10 SING N N 12 D32 C3 C8 SING Y N 13 D32 C8 H8 SING N N 14 D32 C6 C2 SING N N 15 D32 C2 C1 SING Y N 16 D32 C6 H6 SING N N 17 D32 C6 H6A SING N N 18 D32 C6 H6B SING N N 19 D32 C4 C1 SING N N 20 D32 C1 C3 DOUB Y N 21 D32 C4 H4 SING N N 22 D32 C4 H4A SING N N 23 D32 C4 H4B SING N N 24 D32 C3 S7 SING N N 25 D32 S7 C13 SING N N 26 D32 C13 C15 DOUB Y N 27 D32 C13 C16 SING Y N 28 D32 C16 C20 DOUB Y N 29 D32 C16 H16 SING N N 30 D32 C20 C23 SING Y N 31 D32 C20 H20 SING N N 32 D32 O1 C15 SING N N 33 D32 C15 C18 SING Y N 34 D32 O1 C7 SING N N 35 D32 C7 C11 SING N N 36 D32 C7 H7 SING N N 37 D32 C7 H7A SING N N 38 D32 C11 C19 TRIP N N 39 D32 C19 H19 SING N N 40 D32 C18 C23 DOUB Y N 41 D32 C18 H18 SING N N 42 D32 C23 C24 SING N N 43 D32 O25 C24 SING N N 44 D32 C24 H24 SING N N 45 D32 C24 H24A SING N N 46 D32 C26 O25 SING N N 47 D32 C27 C26 DOUB Y N 48 D32 C26 C28 SING Y N 49 D32 C30 C28 DOUB Y N 50 D32 C28 H28 SING N N 51 D32 C31 C30 SING Y N 52 D32 C30 H30 SING N N 53 D32 C29 C27 SING Y N 54 D32 C27 H27 SING N N 55 D32 C29 C31 DOUB Y N 56 D32 C29 H29 SING N N 57 D32 C32 C31 SING N N 58 D32 F35 C32 SING N N 59 D32 F33 C32 SING N N 60 D32 C32 F34 SING N N 61 # 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 D32 SMILES ACDLabs 10.04 "FC(F)(F)c3ccc(OCc2ccc(Sc1c(c(c(OCC(=O)O)cc1)C)C)c(OCC#C)c2)cc3" D32 SMILES_CANONICAL CACTVS 3.341 "Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O" D32 SMILES CACTVS 3.341 "Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O" D32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C" D32 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C" D32 InChI InChI 1.03 "InChI=1S/C27H23F3O5S/c1-4-13-33-23-14-19(15-34-21-8-6-20(7-9-21)27(28,29)30)5-11-25(23)36-24-12-10-22(17(2)18(24)3)35-16-26(31)32/h1,5-12,14H,13,15-16H2,2-3H3,(H,31,32)" D32 InChIKey InChI 1.03 RMMWVBYHCKSFMW-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 D32 "SYSTEMATIC NAME" ACDLabs 10.04 "(2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid" D32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2,3-dimethyl-4-[2-prop-2-ynoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-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 D32 "Create component" 2009-04-07 RCSB D32 "Modify aromatic_flag" 2011-06-04 RCSB D32 "Modify descriptor" 2011-06-04 RCSB #