data_9LU # _chem_comp.id 9LU _chem_comp.name "6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-29 _chem_comp.pdbx_modified_date 2019-03-29 _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 444.522 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LU _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 5ZXI _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 9LU C4 C1 C 0 1 N N N -0.930 2.354 47.952 7.003 0.221 -0.778 C4 9LU 1 9LU C5 C2 C 0 1 N N N -0.231 1.020 47.680 6.025 0.649 0.318 C5 9LU 2 9LU C6 C3 C 0 1 N N N -1.014 -0.019 48.465 4.622 0.142 -0.023 C6 9LU 3 9LU C7 C4 C 0 1 N N N -0.557 -1.427 48.157 3.623 0.674 1.006 C7 9LU 4 9LU C10 C5 C 0 1 Y N N 0.913 -3.783 47.569 1.548 1.509 2.528 C10 9LU 5 9LU C13 C6 C 0 1 Y N N 3.547 -3.961 48.478 -1.073 1.029 1.777 C13 9LU 6 9LU C15 C7 C 0 1 N N N 3.466 -1.501 49.171 -0.333 -0.244 -0.247 C15 9LU 7 9LU C17 C8 C 0 1 Y N N 5.762 -1.396 48.175 0.070 -2.634 0.483 C17 9LU 8 9LU C21 C9 C 0 1 Y N N 5.756 -1.732 50.264 -2.031 -2.070 0.170 C21 9LU 9 9LU C22 C10 C 0 1 Y N N 5.332 -1.987 51.671 -3.250 -1.296 -0.143 C22 9LU 10 9LU C24 C11 C 0 1 Y N N 4.059 -3.225 53.273 -5.590 -1.239 -0.660 C24 9LU 11 9LU C26 C12 C 0 1 Y N N 4.375 -2.752 55.682 -6.750 0.929 -1.048 C26 9LU 12 9LU C28 C13 C 0 1 Y N N 3.434 -3.427 57.536 -8.158 2.580 -1.526 C28 9LU 13 9LU O1 O1 O 0 1 N N N -0.927 3.332 45.457 8.890 -0.062 -2.621 O1 9LU 14 9LU C2 C14 C 0 1 N N N 0.001 3.784 46.173 9.309 0.509 -1.642 C2 9LU 15 9LU C3 C15 C 0 1 N N N 0.060 3.453 47.635 8.378 0.831 -0.501 C3 9LU 16 9LU O8 O2 O 0 1 N N N 0.854 -1.474 48.234 2.299 0.298 0.624 O8 9LU 17 9LU C9 C16 C 0 1 Y N N 1.525 -2.681 48.122 1.278 0.781 1.379 C9 9LU 18 9LU C11 C17 C 0 1 Y N N 1.614 -5.017 47.513 0.508 1.994 3.297 C11 9LU 19 9LU C12 C18 C 0 1 Y N N 2.934 -5.090 47.935 -0.802 1.755 2.922 C12 9LU 20 9LU C14 C19 C 0 1 Y N N 2.841 -2.759 48.582 -0.037 0.547 1.002 C14 9LU 21 9LU N16 N1 N 0 1 Y N N 4.948 -1.559 49.223 -0.750 -1.599 0.121 N16 9LU 22 9LU C18 C20 C 0 1 N N N 5.462 -1.180 46.721 1.574 -2.593 0.582 C18 9LU 23 9LU C19 C21 C 0 1 Y N N 7.094 -1.467 48.530 -0.721 -3.695 0.739 C19 9LU 24 9LU N20 N2 N 0 1 Y N N 7.081 -1.705 49.872 -1.993 -3.330 0.542 N20 9LU 25 9LU C23 C22 C 0 1 Y N N 4.370 -2.982 51.948 -4.459 -1.958 -0.369 C23 9LU 26 9LU C25 C23 C 0 1 Y N N 4.705 -2.479 54.291 -5.533 0.155 -0.729 C25 9LU 27 9LU C27 C24 C 0 1 Y N N 3.363 -3.525 56.183 -6.813 2.274 -1.242 C27 9LU 28 9LU C29 C25 C 0 1 Y N N 4.443 -2.569 57.887 -8.843 1.420 -1.493 C29 9LU 29 9LU O30 O3 O 0 1 Y N N 5.022 -2.110 56.722 -7.989 0.424 -1.204 O30 9LU 30 9LU C31 C26 C 0 1 Y N N 5.646 -1.544 53.999 -4.325 0.818 -0.496 C31 9LU 31 9LU C32 C27 C 0 1 Y N N 5.966 -1.295 52.671 -3.194 0.099 -0.207 C32 9LU 32 9LU O33 O4 O 0 1 N N N 0.911 4.553 45.744 10.604 0.856 -1.570 O33 9LU 33 9LU H1 H1 H 0 1 N N N -1.232 2.412 49.008 7.083 -0.867 -0.789 H1 9LU 34 9LU H2 H2 H 0 1 N N N -1.818 2.451 47.311 6.639 0.568 -1.745 H2 9LU 35 9LU H3 H3 H 0 1 N N N -0.254 0.787 46.605 6.341 0.227 1.272 H3 9LU 36 9LU H4 H4 H 0 1 N N N 0.813 1.056 48.025 6.011 1.737 0.388 H4 9LU 37 9LU H5 H5 H 0 1 N N N -0.877 0.171 49.540 4.341 0.492 -1.017 H5 9LU 38 9LU H6 H6 H 0 1 N N N -2.080 0.072 48.209 4.615 -0.948 -0.007 H6 9LU 39 9LU H7 H7 H 0 1 N N N -0.882 -1.708 47.144 3.852 0.253 1.985 H7 9LU 40 9LU H8 H8 H 0 1 N N N -0.991 -2.125 48.888 3.693 1.761 1.053 H8 9LU 41 9LU H9 H9 H 0 1 N N N -0.092 -3.710 47.181 2.570 1.693 2.824 H9 9LU 42 9LU H10 H10 H 0 1 N N N 4.570 -4.016 48.819 -2.097 0.847 1.484 H10 9LU 43 9LU H11 H11 H 0 1 N N N 3.170 -0.640 48.553 -1.133 0.244 -0.804 H11 9LU 44 9LU H12 H12 H 0 1 N N N 3.084 -1.366 50.194 0.562 -0.295 -0.866 H12 9LU 45 9LU H13 H13 H 0 1 N N N 3.329 -3.978 53.531 -6.524 -1.752 -0.840 H13 9LU 46 9LU H14 H14 H 0 1 N N N 2.791 -3.947 58.231 -8.565 3.559 -1.732 H14 9LU 47 9LU H15 H15 H 0 1 N N N 1.075 3.116 47.892 8.283 1.912 -0.404 H15 9LU 48 9LU H16 H16 H 0 1 N N N -0.189 4.349 48.223 8.780 0.416 0.424 H16 9LU 49 9LU H17 H17 H 0 1 N N N 1.118 -5.901 47.141 0.717 2.561 4.193 H17 9LU 50 9LU H18 H18 H 0 1 N N N 3.483 -6.015 47.844 -1.613 2.135 3.525 H18 9LU 51 9LU H19 H19 H 0 1 N N N 5.382 -2.153 46.214 2.008 -2.779 -0.400 H19 9LU 52 9LU H20 H20 H 0 1 N N N 4.512 -0.635 46.620 1.887 -1.611 0.937 H20 9LU 53 9LU H21 H21 H 0 1 N N N 6.272 -0.594 46.263 1.913 -3.358 1.280 H21 9LU 54 9LU H22 H22 H 0 1 N N N 7.955 -1.358 47.887 -0.385 -4.674 1.049 H22 9LU 55 9LU H23 H23 H 0 1 N N N 3.893 -3.535 51.152 -4.503 -3.036 -0.315 H23 9LU 56 9LU H24 H24 H 0 1 N N N 2.648 -4.100 55.614 -5.991 2.972 -1.187 H24 9LU 57 9LU H25 H25 H 0 1 N N N 4.732 -2.301 58.892 -9.903 1.309 -1.669 H25 9LU 58 9LU H26 H26 H 0 1 N N N 6.140 -1.000 54.791 -4.281 1.896 -0.551 H26 9LU 59 9LU H27 H27 H 0 1 N N N 6.714 -0.556 52.425 -2.260 0.611 -0.028 H27 9LU 60 9LU H28 H28 H 0 1 N N N 0.774 4.722 44.819 11.162 0.629 -2.326 H28 9LU 61 # # 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 9LU O1 C2 DOUB N N 1 9LU O33 C2 SING N N 2 9LU C2 C3 SING N N 3 9LU C18 C17 SING N N 4 9LU C11 C10 DOUB Y N 5 9LU C11 C12 SING Y N 6 9LU C10 C9 SING Y N 7 9LU C3 C4 SING N N 8 9LU C5 C4 SING N N 9 9LU C5 C6 SING N N 10 9LU C12 C13 DOUB Y N 11 9LU C9 O8 SING N N 12 9LU C9 C14 DOUB Y N 13 9LU C7 O8 SING N N 14 9LU C7 C6 SING N N 15 9LU C17 C19 DOUB Y N 16 9LU C17 N16 SING Y N 17 9LU C13 C14 SING Y N 18 9LU C19 N20 SING Y N 19 9LU C14 C15 SING N N 20 9LU C15 N16 SING N N 21 9LU N16 C21 SING Y N 22 9LU N20 C21 DOUB Y N 23 9LU C21 C22 SING N N 24 9LU C22 C23 DOUB Y N 25 9LU C22 C32 SING Y N 26 9LU C23 C24 SING Y N 27 9LU C32 C31 DOUB Y N 28 9LU C24 C25 DOUB Y N 29 9LU C31 C25 SING Y N 30 9LU C25 C26 SING N N 31 9LU C26 C27 DOUB Y N 32 9LU C26 O30 SING Y N 33 9LU C27 C28 SING Y N 34 9LU O30 C29 SING Y N 35 9LU C28 C29 DOUB Y N 36 9LU C4 H1 SING N N 37 9LU C4 H2 SING N N 38 9LU C5 H3 SING N N 39 9LU C5 H4 SING N N 40 9LU C6 H5 SING N N 41 9LU C6 H6 SING N N 42 9LU C7 H7 SING N N 43 9LU C7 H8 SING N N 44 9LU C10 H9 SING N N 45 9LU C13 H10 SING N N 46 9LU C15 H11 SING N N 47 9LU C15 H12 SING N N 48 9LU C24 H13 SING N N 49 9LU C28 H14 SING N N 50 9LU C3 H15 SING N N 51 9LU C3 H16 SING N N 52 9LU C11 H17 SING N N 53 9LU C12 H18 SING N N 54 9LU C18 H19 SING N N 55 9LU C18 H20 SING N N 56 9LU C18 H21 SING N N 57 9LU C19 H22 SING N N 58 9LU C23 H23 SING N N 59 9LU C27 H24 SING N N 60 9LU C29 H25 SING N N 61 9LU C31 H26 SING N N 62 9LU C32 H27 SING N N 63 9LU O33 H28 SING N N 64 # # 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 9LU SMILES ACDLabs 12.01 "C(CCCOc4ccccc4Cn3c(cnc3c2ccc(c1ccco1)cc2)C)CC(=O)O" 9LU InChI InChI 1.03 "InChI=1S/C27H28N2O4/c1-20-18-28-27(22-14-12-21(13-15-22)24-10-7-17-33-24)29(20)19-23-8-4-5-9-25(23)32-16-6-2-3-11-26(30)31/h4-5,7-10,12-15,17-18H,2-3,6,11,16,19H2,1H3,(H,30,31)" 9LU InChIKey InChI 1.03 PZVNGYWXLMIOJJ-UHFFFAOYSA-N 9LU SMILES_CANONICAL CACTVS 3.385 "Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3)c4occc4" 9LU SMILES CACTVS 3.385 "Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3)c4occc4" 9LU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(n1Cc2ccccc2OCCCCCC(=O)O)c3ccc(cc3)c4ccco4" 9LU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnc(n1Cc2ccccc2OCCCCCC(=O)O)c3ccc(cc3)c4ccco4" # # 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 9LU "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid" 9LU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-imidazol-1-yl]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 9LU "Create component" 2018-05-29 RCSB 9LU "Initial release" 2019-04-03 RCSB ##