data_7TY # _chem_comp.id 7TY _chem_comp.name "6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H33 N O5" _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 475.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TY _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 5U3V _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 7TY C4 C1 C 0 1 Y N N 27.804 2.978 227.339 -0.488 5.187 0.662 C4 7TY 1 7TY C5 C2 C 0 1 Y N N 28.469 1.833 227.715 -0.684 3.825 0.772 C5 7TY 2 7TY C6 C3 C 0 1 N N N 27.727 0.625 228.135 0.418 2.944 1.301 C6 7TY 3 7TY C7 C4 C 0 1 N N N 31.812 0.478 228.411 -3.367 1.423 0.095 C7 7TY 4 7TY C8 C5 C 0 1 N N N 32.134 -0.890 228.982 -3.400 -0.095 0.286 C8 7TY 5 7TY C10 C6 C 0 1 N N N 32.389 -3.277 228.419 -4.796 -2.152 0.042 C10 7TY 6 7TY C13 C7 C 0 1 N N N 26.137 0.308 226.232 2.260 2.947 -0.445 C13 7TY 7 7TY C15 C8 C 0 1 Y N N 25.279 1.031 229.826 1.539 -0.089 -0.146 C15 7TY 8 7TY C17 C9 C 0 1 Y N N 24.547 0.194 230.653 2.921 0.026 -0.320 C17 7TY 9 7TY C20 C10 C 0 1 Y N N 25.817 2.393 231.715 1.778 -2.445 0.256 C20 7TY 10 7TY C21 C11 C 0 1 Y N N 25.010 1.861 234.026 4.023 -3.526 0.204 C21 7TY 11 7TY C22 C12 C 0 1 Y N N 24.128 1.297 234.922 5.481 -3.585 0.047 C22 7TY 12 7TY C24 C13 C 0 1 Y N N 24.344 1.877 236.167 5.823 -4.870 0.239 C24 7TY 13 7TY C26 C14 C 0 1 N N N 26.170 -1.615 224.758 4.314 2.247 -1.559 C26 7TY 14 7TY C28 C15 C 0 1 N N N 27.384 0.403 225.369 3.418 3.050 0.563 C28 7TY 15 7TY O3 O1 O 0 1 N N N 24.164 0.447 227.860 -0.420 1.006 -0.788 O3 7TY 16 7TY C14 C16 C 0 1 N N N 25.268 0.695 228.363 0.677 1.102 -0.273 C14 7TY 17 7TY C18 C17 C 0 1 Y N N 24.461 0.441 232.023 3.724 -1.086 -0.206 C18 7TY 18 7TY C19 C18 C 0 1 Y N N 25.100 1.556 232.556 3.158 -2.329 0.082 C19 7TY 19 7TY C23 C19 C 0 1 Y N N 25.749 2.826 234.713 3.630 -4.798 0.478 C23 7TY 20 7TY O4 O2 O 0 1 Y N N 25.366 2.803 236.033 4.716 -5.583 0.495 O4 7TY 21 7TY C16 C20 C 0 1 Y N N 25.921 2.145 230.339 0.974 -1.334 0.144 C16 7TY 22 7TY N N1 N 0 1 N N N 26.365 0.594 227.644 1.106 2.296 0.181 N 7TY 23 7TY C27 C21 C 0 1 N N N 27.034 -0.483 224.200 4.596 2.254 -0.035 C27 7TY 24 7TY C25 C22 C 0 1 N N N 25.643 -1.141 226.091 2.774 2.092 -1.622 C25 7TY 25 7TY C3 C23 C 0 1 Y N N 28.574 4.073 226.974 -1.501 5.997 0.182 C3 7TY 26 7TY C2 C24 C 0 1 Y N N 29.972 3.968 226.954 -2.713 5.445 -0.189 C2 7TY 27 7TY C1 C25 C 0 1 Y N N 30.618 2.807 227.327 -2.915 4.082 -0.081 C1 7TY 28 7TY C C26 C 0 1 Y N N 29.852 1.736 227.724 -1.898 3.267 0.395 C 7TY 29 7TY O O3 O 0 1 N N N 30.412 0.556 228.121 -2.093 1.927 0.502 O 7TY 30 7TY C9 C27 C 0 1 N N N 31.825 -1.965 227.929 -4.764 -0.635 -0.149 C9 7TY 31 7TY C11 C28 C 0 1 N N N 31.848 -4.491 227.686 -6.160 -2.692 -0.393 C11 7TY 32 7TY C12 C29 C 0 1 N N N 32.824 -4.840 226.590 -6.192 -4.187 -0.205 C12 7TY 33 7TY O1 O4 O 0 1 N N N 32.764 -4.212 225.514 -5.224 -4.762 0.233 O1 7TY 34 7TY O2 O5 O 0 1 N N N 33.706 -5.696 226.842 -7.297 -4.880 -0.523 O2 7TY 35 7TY H3 H1 H 0 1 N N N 26.725 3.022 227.329 0.457 5.622 0.955 H3 7TY 36 7TY H5 H2 H 0 1 N N N 27.703 0.594 229.234 1.129 3.550 1.862 H5 7TY 37 7TY H4 H3 H 0 1 N N N 28.256 -0.261 227.754 -0.007 2.183 1.955 H4 7TY 38 7TY H7 H4 H 0 1 N N N 32.387 0.634 227.487 -3.534 1.660 -0.956 H7 7TY 39 7TY H6 H5 H 0 1 N N N 32.078 1.253 229.144 -4.149 1.882 0.700 H6 7TY 40 7TY H8 H6 H 0 1 N N N 31.522 -1.067 229.879 -2.618 -0.554 -0.318 H8 7TY 41 7TY H9 H7 H 0 1 N N N 33.200 -0.934 229.251 -3.234 -0.333 1.337 H9 7TY 42 7TY H13 H8 H 0 1 N N N 32.147 -3.381 229.487 -4.014 -2.612 -0.562 H13 7TY 43 7TY H12 H9 H 0 1 N N N 33.481 -3.254 228.291 -4.630 -2.390 1.093 H12 7TY 44 7TY H16 H10 H 0 1 N N N 25.369 0.986 225.831 1.982 3.940 -0.798 H16 7TY 45 7TY H18 H11 H 0 1 N N N 24.037 -0.660 230.232 3.359 0.988 -0.544 H18 7TY 46 7TY H20 H12 H 0 1 N N N 26.309 3.260 232.131 1.341 -3.407 0.479 H20 7TY 47 7TY H21 H13 H 0 1 N N N 23.396 0.536 234.696 6.145 -2.763 -0.177 H21 7TY 48 7TY H23 H14 H 0 1 N N N 23.810 1.647 237.077 6.827 -5.265 0.195 H23 7TY 49 7TY H26 H15 H 0 1 N N N 25.335 -1.827 224.074 4.627 3.188 -2.012 H26 7TY 50 7TY H27 H16 H 0 1 N N N 26.775 -2.524 224.891 4.808 1.404 -2.042 H27 7TY 51 7TY H30 H17 H 0 1 N N N 28.268 0.026 225.904 3.702 4.094 0.699 H30 7TY 52 7TY H31 H18 H 0 1 N N N 27.566 1.438 225.044 3.121 2.617 1.519 H31 7TY 53 7TY H19 H19 H 0 1 N N N 23.904 -0.227 232.664 4.792 -0.997 -0.340 H19 7TY 54 7TY H22 H20 H 0 1 N N N 26.494 3.478 234.281 2.614 -5.122 0.652 H22 7TY 55 7TY H17 H21 H 0 1 N N N 26.486 2.805 229.697 -0.094 -1.424 0.279 H17 7TY 56 7TY H28 H22 H 0 1 N N N 27.949 -0.891 223.745 4.606 1.237 0.355 H28 7TY 57 7TY H29 H23 H 0 1 N N N 26.472 0.087 223.445 5.541 2.755 0.176 H29 7TY 58 7TY H25 H24 H 0 1 N N N 24.544 -1.176 226.105 2.490 1.048 -1.487 H25 7TY 59 7TY H24 H25 H 0 1 N N N 26.040 -1.764 226.906 2.391 2.474 -2.568 H24 7TY 60 7TY H2 H26 H 0 1 N N N 28.097 5.004 226.706 -1.345 7.062 0.097 H2 7TY 61 7TY H1 H27 H 0 1 N N N 30.559 4.818 226.638 -3.503 6.079 -0.563 H1 7TY 62 7TY H H28 H 0 1 N N N 31.696 2.741 227.308 -3.862 3.651 -0.370 H 7TY 63 7TY H11 H29 H 0 1 N N N 32.292 -1.693 226.971 -5.546 -0.176 0.456 H11 7TY 64 7TY H10 H30 H 0 1 N N N 30.737 -2.054 227.795 -4.930 -0.397 -1.199 H10 7TY 65 7TY H15 H31 H 0 1 N N N 30.865 -4.258 227.251 -6.942 -2.233 0.212 H15 7TY 66 7TY H14 H32 H 0 1 N N N 31.750 -5.336 228.383 -6.327 -2.455 -1.444 H14 7TY 67 7TY H32 H33 H 0 1 N N N 34.293 -5.775 226.099 -7.270 -5.837 -0.384 H32 7TY 68 # 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 7TY C27 C26 SING N N 1 7TY C27 C28 SING N N 2 7TY C26 C25 SING N N 3 7TY C28 C13 SING N N 4 7TY O1 C12 DOUB N N 5 7TY C25 C13 SING N N 6 7TY C13 N SING N N 7 7TY C12 O2 SING N N 8 7TY C12 C11 SING N N 9 7TY C2 C3 DOUB Y N 10 7TY C2 C1 SING Y N 11 7TY C3 C4 SING Y N 12 7TY C1 C DOUB Y N 13 7TY C4 C5 DOUB Y N 14 7TY N C6 SING N N 15 7TY N C14 SING N N 16 7TY C11 C10 SING N N 17 7TY C5 C SING Y N 18 7TY C5 C6 SING N N 19 7TY C O SING N N 20 7TY O3 C14 DOUB N N 21 7TY C9 C10 SING N N 22 7TY C9 C8 SING N N 23 7TY O C7 SING N N 24 7TY C14 C15 SING N N 25 7TY C7 C8 SING N N 26 7TY C15 C16 DOUB Y N 27 7TY C15 C17 SING Y N 28 7TY C16 C20 SING Y N 29 7TY C17 C18 DOUB Y N 30 7TY C20 C19 DOUB Y N 31 7TY C18 C19 SING Y N 32 7TY C19 C21 SING N N 33 7TY C21 C23 DOUB Y N 34 7TY C21 C22 SING Y N 35 7TY C23 O4 SING Y N 36 7TY C22 C24 DOUB Y N 37 7TY O4 C24 SING Y N 38 7TY C4 H3 SING N N 39 7TY C6 H5 SING N N 40 7TY C6 H4 SING N N 41 7TY C7 H7 SING N N 42 7TY C7 H6 SING N N 43 7TY C8 H8 SING N N 44 7TY C8 H9 SING N N 45 7TY C10 H13 SING N N 46 7TY C10 H12 SING N N 47 7TY C13 H16 SING N N 48 7TY C17 H18 SING N N 49 7TY C20 H20 SING N N 50 7TY C22 H21 SING N N 51 7TY C24 H23 SING N N 52 7TY C26 H26 SING N N 53 7TY C26 H27 SING N N 54 7TY C28 H30 SING N N 55 7TY C28 H31 SING N N 56 7TY C18 H19 SING N N 57 7TY C23 H22 SING N N 58 7TY C16 H17 SING N N 59 7TY C27 H28 SING N N 60 7TY C27 H29 SING N N 61 7TY C25 H25 SING N N 62 7TY C25 H24 SING N N 63 7TY C3 H2 SING N N 64 7TY C2 H1 SING N N 65 7TY C1 H SING N N 66 7TY C9 H11 SING N N 67 7TY C9 H10 SING N N 68 7TY C11 H15 SING N N 69 7TY C11 H14 SING N N 70 7TY O2 H32 SING N N 71 # 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 7TY SMILES ACDLabs 12.01 "c1c(c(ccc1)OCCCCCC(O)=O)CN(C2CCCC2)C(c4ccc(c3cocc3)cc4)=O" 7TY InChI InChI 1.03 "InChI=1S/C29H33NO5/c31-28(32)12-2-1-7-18-35-27-11-6-3-8-24(27)20-30(26-9-4-5-10-26)29(33)23-15-13-22(14-16-23)25-17-19-34-21-25/h3,6,8,11,13-17,19,21,26H,1-2,4-5,7,9-10,12,18,20H2,(H,31,32)" 7TY InChIKey InChI 1.03 NAVKABWFOLEGSI-UHFFFAOYSA-N 7TY SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4" 7TY SMILES CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4" 7TY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O" 7TY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O" # 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 7TY "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" 7TY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[cyclopentyl-[4-(furan-3-yl)phenyl]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 7TY "Create component" 2016-12-06 RCSB 7TY "Initial release" 2017-03-22 RCSB #