data_7U7 # _chem_comp.id 7U7 _chem_comp.name "6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 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 447.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7U7 _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 5U3Y _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 7U7 C4 C1 C 0 1 Y N N -17.203 1.599 131.553 4.622 -0.984 -1.382 C4 7U7 1 7U7 C5 C2 C 0 1 Y N N -17.918 2.787 131.693 3.417 -0.965 -0.706 C5 7U7 2 7U7 C6 C3 C 0 1 N N N -17.290 4.015 132.313 3.382 -0.626 0.762 C6 7U7 3 7U7 C7 C4 C 0 1 N N N -21.232 4.233 130.963 -0.131 -1.368 -1.503 C7 7U7 4 7U7 C8 C5 C 0 1 N N N -21.787 5.548 131.483 -1.340 -1.535 -0.581 C8 7U7 5 7U7 C10 C6 C 0 1 N N N -21.909 7.982 131.042 -3.836 -1.585 -0.487 C10 7U7 6 7U7 C13 C7 C 0 1 N N N -15.248 4.069 130.915 2.595 -2.868 1.653 C13 7U7 7 7U7 C15 C8 C 0 1 Y N N -15.428 3.402 134.665 0.867 0.496 1.402 C15 7U7 8 7U7 C17 C9 C 0 1 Y N N -14.893 4.120 135.725 1.640 1.137 0.429 C17 7U7 9 7U7 C20 C10 C 0 1 Y N N -16.694 2.073 136.228 -0.535 2.428 1.582 C20 7U7 10 7U7 C21 C11 C 0 1 Y N N -16.562 2.458 138.682 -0.096 4.442 0.186 C21 7U7 11 7U7 C22 C12 C 0 1 N N N -16.078 4.562 129.729 2.379 -3.404 3.069 C22 7U7 12 7U7 C24 C13 C 0 1 Y N N -16.188 3.125 139.837 0.508 5.140 -0.814 C24 7U7 13 7U7 C26 C14 C 0 1 Y N N -17.464 1.394 140.420 -1.080 6.401 0.080 C26 7U7 14 7U7 N N1 N 0 1 N N N -15.835 3.932 132.254 2.361 -1.440 1.427 N 7U7 15 7U7 C C15 C 0 1 Y N N -19.231 2.860 131.263 2.240 -1.257 -1.379 C 7U7 16 7U7 O O1 O 0 1 N N N -19.896 4.049 131.420 1.054 -1.238 -0.716 O 7U7 17 7U7 C1 C16 C 0 1 Y N N -19.835 1.743 130.690 2.276 -1.567 -2.731 C1 7U7 18 7U7 O1 O2 O 0 1 N N N -20.005 10.183 128.901 -7.544 -1.872 -0.919 O1 7U7 19 7U7 C2 C17 C 0 1 Y N N -19.123 0.563 130.554 3.483 -1.585 -3.403 C2 7U7 20 7U7 O2 O3 O 0 1 N N N -21.854 9.079 128.491 -6.156 -1.690 0.792 O2 7U7 21 7U7 C3 C18 C 0 1 Y N N -17.808 0.486 130.986 4.654 -1.288 -2.730 C3 7U7 22 7U7 O3 O4 O 0 1 N N N -13.785 3.809 133.079 0.443 -1.494 2.546 O3 7U7 23 7U7 O4 O5 O 0 1 Y N N -17.337 1.389 139.044 -1.058 5.221 0.719 O4 7U7 24 7U7 C9 C19 C 0 1 N N N -21.017 6.751 130.955 -2.622 -1.542 -1.416 C9 7U7 25 7U7 C11 C20 C 0 1 N N N -21.149 9.273 130.765 -5.113 -1.717 -1.321 C11 7U7 26 7U7 C12 C21 C 0 1 N N N -20.993 9.521 129.281 -6.309 -1.759 -0.405 C12 7U7 27 7U7 C14 C22 C 0 1 N N N -14.988 3.735 133.266 1.206 -0.875 1.830 C14 7U7 28 7U7 C16 C23 C 0 1 Y N N -16.322 2.369 134.923 -0.224 1.158 1.974 C16 7U7 29 7U7 C18 C24 C 0 1 Y N N -15.261 3.825 137.032 1.330 2.408 0.037 C18 7U7 30 7U7 C19 C25 C 0 1 Y N N -16.168 2.802 137.286 0.239 3.069 0.609 C19 7U7 31 7U7 C23 C26 C 0 1 N N N -15.277 5.553 130.562 1.379 -3.744 1.961 C23 7U7 32 7U7 C25 C27 C 0 1 Y N N -16.751 2.467 140.911 -0.129 6.394 -0.875 C25 7U7 33 7U7 H3 H1 H 0 1 N N N -16.177 1.544 131.886 5.539 -0.756 -0.859 H3 7U7 34 7U7 H4 H2 H 0 1 N N N -17.624 4.908 131.764 4.356 -0.832 1.206 H4 7U7 35 7U7 H5 H3 H 0 1 N N N -17.606 4.091 133.364 3.143 0.430 0.886 H5 7U7 36 7U7 H6 H4 H 0 1 N N N -21.242 4.244 129.863 -0.044 -2.241 -2.150 H6 7U7 37 7U7 H7 H5 H 0 1 N N N -21.858 3.405 131.327 -0.261 -0.474 -2.114 H7 7U7 38 7U7 H8 H6 H 0 1 N N N -21.730 5.546 132.582 -1.255 -2.476 -0.038 H8 7U7 39 7U7 H9 H7 H 0 1 N N N -22.838 5.636 131.171 -1.373 -0.708 0.128 H9 7U7 40 7U7 H12 H8 H 0 1 N N N -22.339 8.036 132.053 -3.751 -2.440 0.184 H12 7U7 41 7U7 H13 H9 H 0 1 N N N -22.719 7.884 130.304 -3.878 -0.666 0.099 H13 7U7 42 7U7 H16 H10 H 0 1 N N N -14.326 3.514 130.688 3.398 -3.312 1.064 H16 7U7 43 7U7 H18 H11 H 0 1 N N N -14.186 4.913 135.533 2.483 0.626 -0.013 H18 7U7 44 7U7 H20 H12 H 0 1 N N N -17.394 1.274 136.420 -1.377 2.939 2.025 H20 7U7 45 7U7 H21 H13 H 0 1 N N N -17.176 4.557 129.786 3.039 -4.201 3.413 H21 7U7 46 7U7 H22 H14 H 0 1 N N N -15.763 4.326 128.702 2.062 -2.694 3.833 H22 7U7 47 7U7 H25 H15 H 0 1 N N N -15.565 4.006 139.888 1.319 4.797 -1.440 H25 7U7 48 7U7 H27 H16 H 0 1 N N N -18.024 0.682 141.008 -1.749 7.221 0.296 H27 7U7 49 7U7 H H17 H 0 1 N N N -20.859 1.797 130.352 1.361 -1.795 -3.257 H 7U7 50 7U7 H28 H18 H 0 1 N N N -20.032 10.280 127.956 -8.280 -1.895 -0.292 H28 7U7 51 7U7 H1 H19 H 0 1 N N N -19.594 -0.301 130.109 3.511 -1.827 -4.455 H1 7U7 52 7U7 H2 H20 H 0 1 N N N -17.256 -0.437 130.882 5.597 -1.303 -3.257 H2 7U7 53 7U7 H10 H21 H 0 1 N N N -20.730 6.576 129.908 -2.663 -0.639 -2.026 H10 7U7 54 7U7 H11 H22 H 0 1 N N N -20.113 6.906 131.562 -2.629 -2.418 -2.064 H11 7U7 55 7U7 H15 H23 H 0 1 N N N -20.151 9.205 131.222 -5.198 -0.862 -1.991 H15 7U7 56 7U7 H14 H24 H 0 1 N N N -21.700 10.114 131.211 -5.071 -2.635 -1.906 H14 7U7 57 7U7 H17 H25 H 0 1 N N N -16.729 1.794 134.105 -0.821 0.663 2.726 H17 7U7 58 7U7 H19 H26 H 0 1 N N N -14.842 4.391 137.851 1.927 2.902 -0.715 H19 7U7 59 7U7 H23 H27 H 0 1 N N N -14.384 6.034 130.136 0.405 -3.257 1.996 H23 7U7 60 7U7 H24 H28 H 0 1 N N N -15.797 6.264 131.220 1.382 -4.763 1.576 H24 7U7 61 7U7 H26 H29 H 0 1 N N N -16.651 2.743 141.950 0.102 7.198 -1.558 H26 7U7 62 # 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 7U7 O2 C12 DOUB N N 1 7U7 O1 C12 SING N N 2 7U7 C12 C11 SING N N 3 7U7 C22 C23 SING N N 4 7U7 C22 C13 SING N N 5 7U7 C2 C1 DOUB Y N 6 7U7 C2 C3 SING Y N 7 7U7 C23 C13 SING N N 8 7U7 C1 C SING Y N 9 7U7 C11 C10 SING N N 10 7U7 C13 N SING N N 11 7U7 C9 C10 SING N N 12 7U7 C9 C8 SING N N 13 7U7 C7 O SING N N 14 7U7 C7 C8 SING N N 15 7U7 C3 C4 DOUB Y N 16 7U7 C O SING N N 17 7U7 C C5 DOUB Y N 18 7U7 C4 C5 SING Y N 19 7U7 C5 C6 SING N N 20 7U7 N C6 SING N N 21 7U7 N C14 SING N N 22 7U7 O3 C14 DOUB N N 23 7U7 C14 C15 SING N N 24 7U7 C15 C16 DOUB Y N 25 7U7 C15 C17 SING Y N 26 7U7 C16 C20 SING Y N 27 7U7 C17 C18 DOUB Y N 28 7U7 C20 C19 DOUB Y N 29 7U7 C18 C19 SING Y N 30 7U7 C19 C21 SING N N 31 7U7 C21 O4 SING Y N 32 7U7 C21 C24 DOUB Y N 33 7U7 O4 C26 SING Y N 34 7U7 C24 C25 SING Y N 35 7U7 C26 C25 DOUB Y N 36 7U7 C4 H3 SING N N 37 7U7 C6 H4 SING N N 38 7U7 C6 H5 SING N N 39 7U7 C7 H6 SING N N 40 7U7 C7 H7 SING N N 41 7U7 C8 H8 SING N N 42 7U7 C8 H9 SING N N 43 7U7 C10 H12 SING N N 44 7U7 C10 H13 SING N N 45 7U7 C13 H16 SING N N 46 7U7 C17 H18 SING N N 47 7U7 C20 H20 SING N N 48 7U7 C22 H21 SING N N 49 7U7 C22 H22 SING N N 50 7U7 C24 H25 SING N N 51 7U7 C26 H27 SING N N 52 7U7 C1 H SING N N 53 7U7 O1 H28 SING N N 54 7U7 C2 H1 SING N N 55 7U7 C3 H2 SING N N 56 7U7 C9 H10 SING N N 57 7U7 C9 H11 SING N N 58 7U7 C11 H15 SING N N 59 7U7 C11 H14 SING N N 60 7U7 C16 H17 SING N N 61 7U7 C18 H19 SING N N 62 7U7 C23 H23 SING N N 63 7U7 C23 H24 SING N N 64 7U7 C25 H26 SING N N 65 # 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 7U7 SMILES ACDLabs 12.01 "c4c(CN(C1CC1)C(c3ccc(c2occc2)cc3)=O)c(OCCCCCC(O)=O)ccc4" 7U7 InChI InChI 1.03 "InChI=1S/C27H29NO5/c29-26(30)10-2-1-5-17-32-25-8-4-3-7-22(25)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)24-9-6-18-33-24/h3-4,6-9,11-14,18,23H,1-2,5,10,15-17,19H2,(H,29,30)" 7U7 InChIKey InChI 1.03 CQKNIDGIDMCYLZ-UHFFFAOYSA-N 7U7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4occc4" 7U7 SMILES CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4occc4" 7U7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O" 7U7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccco4)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 7U7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" 7U7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[cyclopropyl-[4-(furan-2-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 7U7 "Create component" 2016-12-06 RCSB 7U7 "Initial release" 2017-03-22 RCSB #