data_7UY # _chem_comp.id 7UY _chem_comp.name "6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _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 465.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UY _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 5U3T _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 7UY C4 C1 C 0 1 Y N N -14.875 47.286 106.964 0.169 4.385 -0.867 C4 7UY 1 7UY C5 C2 C 0 1 Y N N -15.519 46.110 106.593 -0.612 3.468 -0.191 C5 7UY 2 7UY C6 C3 C 0 1 N N N -14.743 44.862 106.238 -0.428 3.267 1.291 C6 7UY 3 7UY C7 C4 C 0 1 N N N -18.923 44.722 106.214 -3.299 1.107 -0.987 C7 7UY 4 7UY C8 C5 C 0 1 N N N -19.323 43.410 105.558 -4.064 0.145 -0.076 C8 7UY 5 7UY C10 C6 C 0 1 N N N -19.392 40.943 105.743 -5.860 -1.590 0.009 C10 7UY 6 7UY C13 C7 C 0 1 N N N -13.273 44.415 108.183 -0.268 0.765 1.677 C13 7UY 7 7UY C15 C8 C 0 1 Y N N -12.275 45.466 104.631 2.572 1.061 1.114 C15 7UY 8 7UY C17 C9 C 0 1 Y N N -11.512 44.616 103.836 3.715 1.336 0.357 C17 7UY 9 7UY C20 C10 C 0 1 Y N N -12.881 46.733 102.671 3.022 -1.289 0.959 C20 7UY 10 7UY C21 C11 C 0 1 Y N N -12.026 46.090 100.395 5.014 -2.123 -0.285 C21 7UY 11 7UY C22 C12 C 0 1 Y N N -11.058 45.458 99.580 4.732 -3.466 -0.023 C22 7UY 12 7UY C24 C13 C 0 1 Y N N -11.127 45.819 98.237 5.616 -4.311 -0.548 C24 7UY 13 7UY C26 C14 C 0 1 N N N -14.363 44.921 109.128 0.046 0.198 3.063 C26 7UY 14 7UY O3 O1 O 0 1 N N N -11.206 45.291 106.681 2.236 3.165 2.067 O3 7UY 15 7UY C14 C15 C 0 1 N N N -12.291 45.216 106.114 1.724 2.167 1.599 C14 7UY 16 7UY C18 C16 C 0 1 Y N N -11.431 44.814 102.457 4.502 0.308 -0.094 C18 7UY 17 7UY C19 C17 C 0 1 Y N N -12.124 45.873 101.866 4.163 -1.013 0.203 C19 7UY 18 7UY C23 C18 C 0 1 Y N N -12.848 46.959 99.675 6.128 -1.924 -1.012 C23 7UY 19 7UY S S1 S 0 1 Y N N -12.413 46.933 98.002 6.860 -3.414 -1.407 S 7UY 20 7UY C16 C19 C 0 1 Y N N -12.960 46.524 104.049 2.231 -0.263 1.406 C16 7UY 21 7UY N N1 N 0 1 N N N -13.396 44.882 106.781 0.382 2.069 1.525 N 7UY 22 7UY C25 C20 C 0 1 N N N -13.205 42.883 108.234 0.254 -0.193 0.604 C25 7UY 23 7UY C3 C21 C 0 1 Y N N -15.625 48.410 107.297 0.000 4.570 -2.227 C3 7UY 24 7UY C2 C22 C 0 1 Y N N -17.011 48.356 107.264 -0.947 3.834 -2.915 C2 7UY 25 7UY C1 C23 C 0 1 Y N N -17.654 47.179 106.912 -1.728 2.912 -2.244 C1 7UY 26 7UY C C24 C 0 1 Y N N -16.903 46.052 106.569 -1.567 2.732 -0.878 C 7UY 27 7UY O O2 O 0 1 N N N -17.497 44.874 106.193 -2.336 1.829 -0.215 O 7UY 28 7UY C9 C25 C 0 1 N N N -18.882 42.219 106.393 -5.095 -0.628 -0.901 C9 7UY 29 7UY C11 C26 C 0 1 N N N -18.907 39.702 106.474 -6.891 -2.363 -0.816 C11 7UY 30 7UY C12 C27 C 0 1 N N N -19.911 39.314 107.530 -7.644 -3.310 0.081 C12 7UY 31 7UY O1 O3 O 0 1 N N N -19.670 39.701 108.681 -8.605 -4.097 -0.429 O1 7UY 32 7UY O2 O4 O 0 1 N N N -20.923 38.635 107.230 -7.384 -3.362 1.260 O2 7UY 33 7UY H3 H1 H 0 1 N N N -13.796 47.327 106.993 0.910 4.961 -0.333 H3 7UY 34 7UY H5 H2 H 0 1 N N N -15.275 43.987 106.641 0.077 4.135 1.715 H5 7UY 35 7UY H4 H3 H 0 1 N N N -14.682 44.782 105.143 -1.402 3.146 1.765 H4 7UY 36 7UY H6 H4 H 0 1 N N N -19.385 45.557 105.667 -2.789 0.541 -1.766 H6 7UY 37 7UY H7 H5 H 0 1 N N N -19.273 44.728 107.257 -3.998 1.808 -1.444 H7 7UY 38 7UY H8 H6 H 0 1 N N N -20.417 43.384 105.446 -3.365 -0.556 0.382 H8 7UY 39 7UY H9 H7 H 0 1 N N N -18.851 43.347 104.566 -4.574 0.711 0.704 H9 7UY 40 7UY H13 H8 H 0 1 N N N -20.492 40.954 105.752 -5.161 -2.291 0.467 H13 7UY 41 7UY H12 H9 H 0 1 N N N -19.034 40.906 104.703 -6.370 -1.024 0.789 H12 7UY 42 7UY H16 H10 H 0 1 N N N -12.314 44.789 108.572 -1.346 0.881 1.568 H16 7UY 43 7UY H18 H11 H 0 1 N N N -10.977 43.795 104.291 3.977 2.358 0.126 H18 7UY 44 7UY H20 H12 H 0 1 N N N -13.407 47.563 102.223 2.759 -2.312 1.185 H20 7UY 45 7UY H21 H13 H 0 1 N N N -10.331 44.758 99.965 3.876 -3.788 0.551 H21 7UY 46 7UY H23 H14 H 0 1 N N N -10.471 45.454 97.461 5.576 -5.387 -0.459 H23 7UY 47 7UY H28 H15 H 0 1 N N N -14.187 44.523 110.138 0.884 0.743 3.498 H28 7UY 48 7UY H27 H16 H 0 1 N N N -14.341 46.020 109.158 -0.828 0.303 3.705 H27 7UY 49 7UY H29 H17 H 0 1 N N N -15.346 44.584 108.768 0.307 -0.857 2.974 H29 7UY 50 7UY H19 H18 H 0 1 N N N -10.834 44.150 101.849 5.385 0.520 -0.678 H19 7UY 51 7UY H22 H19 H 0 1 N N N -13.639 47.559 100.100 6.505 -0.956 -1.308 H22 7UY 52 7UY H17 H20 H 0 1 N N N -13.554 47.185 104.662 1.348 -0.477 1.991 H17 7UY 53 7UY H26 H21 H 0 1 N N N -13.114 42.554 109.280 0.510 -1.148 1.063 H26 7UY 54 7UY H25 H22 H 0 1 N N N -14.121 42.461 107.795 -0.517 -0.348 -0.151 H25 7UY 55 7UY H24 H23 H 0 1 N N N -12.331 42.536 107.663 1.140 0.234 0.135 H24 7UY 56 7UY H2 H24 H 0 1 N N N -15.128 49.325 107.581 0.609 5.290 -2.753 H2 7UY 57 7UY H1 H25 H 0 1 N N N -17.590 49.233 107.513 -1.078 3.980 -3.977 H1 7UY 58 7UY H H26 H 0 1 N N N -18.733 47.134 106.903 -2.468 2.339 -2.782 H 7UY 59 7UY H11 H27 H 0 1 N N N -17.784 42.192 106.446 -5.793 0.073 -1.358 H11 7UY 60 7UY H10 H28 H 0 1 N N N -19.296 42.307 107.408 -4.585 -1.194 -1.681 H10 7UY 61 7UY H14 H29 H 0 1 N N N -18.792 38.876 105.757 -7.589 -1.662 -1.273 H14 7UY 62 7UY H15 H30 H 0 1 N N N -17.938 39.912 106.950 -6.381 -2.929 -1.596 H15 7UY 63 7UY H30 H31 H 0 1 N N N -20.357 39.404 109.266 -9.061 -4.688 0.185 H30 7UY 64 # 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 7UY S C24 SING Y N 1 7UY S C23 SING Y N 2 7UY C24 C22 DOUB Y N 3 7UY C22 C21 SING Y N 4 7UY C23 C21 DOUB Y N 5 7UY C21 C19 SING N N 6 7UY C19 C18 DOUB Y N 7 7UY C19 C20 SING Y N 8 7UY C18 C17 SING Y N 9 7UY C20 C16 DOUB Y N 10 7UY C17 C15 DOUB Y N 11 7UY C16 C15 SING Y N 12 7UY C15 C14 SING N N 13 7UY C8 C7 SING N N 14 7UY C8 C9 SING N N 15 7UY C10 C9 SING N N 16 7UY C10 C11 SING N N 17 7UY C14 O3 DOUB N N 18 7UY C14 N SING N N 19 7UY O C7 SING N N 20 7UY O C SING N N 21 7UY C6 C5 SING N N 22 7UY C6 N SING N N 23 7UY C11 C12 SING N N 24 7UY C C5 DOUB Y N 25 7UY C C1 SING Y N 26 7UY C5 C4 SING Y N 27 7UY N C13 SING N N 28 7UY C1 C2 DOUB Y N 29 7UY C4 C3 DOUB Y N 30 7UY O2 C12 DOUB N N 31 7UY C2 C3 SING Y N 32 7UY C12 O1 SING N N 33 7UY C13 C25 SING N N 34 7UY C13 C26 SING N N 35 7UY C4 H3 SING N N 36 7UY C6 H5 SING N N 37 7UY C6 H4 SING N N 38 7UY C7 H6 SING N N 39 7UY C7 H7 SING N N 40 7UY C8 H8 SING N N 41 7UY C8 H9 SING N N 42 7UY C10 H13 SING N N 43 7UY C10 H12 SING N N 44 7UY C13 H16 SING N N 45 7UY C17 H18 SING N N 46 7UY C20 H20 SING N N 47 7UY C22 H21 SING N N 48 7UY C24 H23 SING N N 49 7UY C26 H28 SING N N 50 7UY C26 H27 SING N N 51 7UY C26 H29 SING N N 52 7UY C18 H19 SING N N 53 7UY C23 H22 SING N N 54 7UY C16 H17 SING N N 55 7UY C25 H26 SING N N 56 7UY C25 H25 SING N N 57 7UY C25 H24 SING N N 58 7UY C3 H2 SING N N 59 7UY C2 H1 SING N N 60 7UY C1 H SING N N 61 7UY C9 H11 SING N N 62 7UY C9 H10 SING N N 63 7UY C11 H14 SING N N 64 7UY C11 H15 SING N N 65 7UY O1 H30 SING N N 66 # 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 7UY SMILES ACDLabs 12.01 "c1cccc(c1CN(C(C)C)C(c2ccc(cc2)c3ccsc3)=O)OCCCCCC(O)=O" 7UY InChI InChI 1.03 "InChI=1S/C27H31NO4S/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-33-19-24)18-23-8-5-6-9-25(23)32-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)" 7UY InChIKey InChI 1.03 LOGOGDCJQQSNJV-UHFFFAOYSA-N 7UY SMILES_CANONICAL CACTVS 3.385 "CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3" 7UY SMILES CACTVS 3.385 "CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3" 7UY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccsc3" 7UY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccsc3" # 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 7UY "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" 7UY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[propan-2-yl-(4-thiophen-3-ylphenyl)carbonyl-amino]methyl]phenoxy]hexanoic 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 7UY "Create component" 2016-12-06 RCSB 7UY "Initial release" 2017-03-22 RCSB #