data_89L # _chem_comp.id 89L _chem_comp.name "(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-22 _chem_comp.pdbx_modified_date 2018-05-18 _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 433.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89L _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 5XMX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 89L C4 C1 C 0 1 Y N N 4.616 -3.061 51.843 -2.014 0.438 -0.552 C4 89L 1 89L C5 C2 C 0 1 Y N N 4.243 -3.294 53.169 -3.229 0.989 -0.847 C5 89L 2 89L C6 C3 C 0 1 Y N N 4.781 -2.476 54.201 -4.339 0.702 -0.046 C6 89L 3 89L C7 C4 C 0 1 Y N N 4.409 -2.692 55.608 -5.651 1.296 -0.365 C7 89L 4 89L C8 C5 C 0 1 Y N N 3.545 -3.689 56.066 -6.806 1.101 0.329 C8 89L 5 89L C10 C6 C 0 1 Y N N 4.336 -2.607 57.818 -7.213 2.467 -1.370 C10 89L 6 89L C13 C7 C 0 1 Y N N 5.957 -1.184 52.591 -2.993 -0.708 1.344 C13 89L 7 89L C15 C8 C 0 1 N N N 5.796 -1.246 47.888 -1.714 -3.068 1.494 C15 89L 8 89L C17 C9 C 0 1 Y N N 3.021 -2.727 48.666 1.447 -3.509 0.640 C17 89L 9 89L C20 C10 C 0 1 Y N N 1.625 -4.819 47.492 2.653 -4.805 -1.488 C20 89L 10 89L C21 C11 C 0 1 Y N N 1.103 -3.501 47.503 2.721 -3.428 -1.394 C21 89L 11 89L C22 C12 C 0 1 Y N N 1.784 -2.482 48.131 2.118 -2.776 -0.328 C22 89L 12 89L C24 C13 C 0 1 N N N 0.035 -0.847 47.692 2.889 -0.733 -1.267 C24 89L 13 89L C26 C14 C 0 1 N N N -0.873 1.284 48.349 3.948 1.462 -1.122 C26 89L 14 89L C28 C15 C 0 1 N N N -1.097 2.754 48.257 3.915 2.944 -0.850 C28 89L 15 89L O1 O1 O 0 1 N N N 7.196 -1.732 50.086 0.449 -0.376 0.671 O1 89L 16 89L C2 C16 C 0 1 N N N 5.951 -1.714 50.215 -0.570 -1.011 0.865 C2 89L 17 89L C3 C17 C 0 1 Y N N 5.458 -2.001 51.574 -1.882 -0.416 0.547 C3 89L 18 89L C9 C18 C 0 1 Y N N 3.479 -3.582 57.408 -7.802 1.855 -0.322 C9 89L 19 89L O11 O2 O 0 1 Y N N 4.954 -2.050 56.701 -5.914 2.131 -1.389 O11 89L 20 89L C12 C19 C 0 1 Y N N 5.635 -1.408 53.902 -4.206 -0.148 1.056 C12 89L 21 89L N14 N1 N 0 1 N N N 5.137 -1.489 49.199 -0.500 -2.258 1.371 N14 89L 22 89L C16 C20 C 0 1 N N N 3.688 -1.499 49.311 0.791 -2.804 1.799 C16 89L 23 89L C18 C21 C 0 1 Y N N 3.561 -4.027 48.642 1.377 -4.885 0.538 C18 89L 24 89L C19 C22 C 0 1 Y N N 2.868 -5.087 48.028 1.979 -5.532 -0.525 C19 89L 25 89L O23 O3 O 0 1 N N N 1.300 -1.170 48.223 2.183 -1.422 -0.234 O23 89L 26 89L C25 C23 C 0 1 N N N -0.097 0.631 47.507 2.856 0.749 -0.996 C25 89L 27 89L C27 C24 C 0 1 N N N -1.569 0.558 49.464 5.236 0.801 -1.538 C27 89L 28 89L C29 C25 C 0 1 N N N 0.061 3.492 47.645 4.346 3.208 0.594 C29 89L 29 89L C30 C26 C 0 1 N N N -0.145 3.871 46.223 4.313 4.690 0.865 C30 89L 30 89L O32 O4 O 0 1 N N N 0.777 4.620 45.789 4.655 5.158 2.076 O32 89L 31 89L O31 O5 O 0 1 N N N -1.099 3.441 45.512 3.979 5.457 -0.007 O31 89L 32 89L H1 H1 H 0 1 N N N 4.254 -3.695 51.047 -1.157 0.660 -1.170 H1 89L 33 89L H2 H2 H 0 1 N N N 3.552 -4.089 53.409 -3.332 1.645 -1.698 H2 89L 34 89L H3 H3 H 0 1 N N N 3.025 -4.413 55.456 -6.935 0.487 1.207 H3 89L 35 89L H4 H4 H 0 1 N N N 4.509 -2.313 58.843 -7.705 3.121 -2.074 H4 89L 36 89L H5 H5 H 0 1 N N N 6.609 -0.361 52.338 -2.890 -1.364 2.195 H5 89L 37 89L H6 H6 H 0 1 N N N 6.888 -1.278 48.014 -2.128 -2.954 2.496 H6 89L 38 89L H7 H7 H 0 1 N N N 5.487 -2.022 47.173 -2.447 -2.737 0.758 H7 89L 39 89L H8 H8 H 0 1 N N N 5.500 -0.257 47.507 -1.471 -4.116 1.318 H8 89L 40 89L H9 H9 H 0 1 N N N 1.044 -5.621 47.060 3.122 -5.312 -2.318 H9 89L 41 89L H10 H10 H 0 1 N N N 0.162 -3.294 47.014 3.247 -2.860 -2.147 H10 89L 42 89L H11 H11 H 0 1 N N N -0.747 -1.196 48.383 3.924 -1.075 -1.291 H11 89L 43 89L H12 H12 H 0 1 N N N -0.086 -1.345 46.719 2.417 -0.937 -2.228 H12 89L 44 89L H13 H13 H 0 1 N N N -1.265 3.146 49.271 4.596 3.454 -1.531 H13 89L 45 89L H14 H14 H 0 1 N N N -1.991 2.934 47.641 2.903 3.319 -1.001 H14 89L 46 89L H15 H15 H 0 1 N N N 2.848 -4.174 58.054 -8.841 1.928 -0.036 H15 89L 47 89L H16 H16 H 0 1 N N N 6.029 -0.778 54.685 -5.064 -0.373 1.672 H16 89L 48 89L H17 H17 H 0 1 N N N 3.297 -0.595 48.821 0.634 -3.512 2.613 H17 89L 49 89L H18 H18 H 0 1 N N N 3.423 -1.482 50.378 1.433 -1.993 2.142 H18 89L 50 89L H19 H19 H 0 1 N N N 4.521 -4.213 49.101 0.851 -5.456 1.290 H19 89L 51 89L H20 H20 H 0 1 N N N 3.295 -6.078 47.978 1.927 -6.608 -0.600 H20 89L 52 89L H21 H21 H 0 1 N N N 0.424 1.145 46.713 1.933 1.223 -0.697 H21 89L 53 89L H22 H22 H 0 1 N N N -2.165 1.272 50.052 5.775 0.466 -0.652 H22 89L 54 89L H23 H23 H 0 1 N N N -2.232 -0.212 49.042 5.016 -0.056 -2.175 H23 89L 55 89L H24 H24 H 0 1 N N N -0.821 0.082 50.115 5.850 1.515 -2.089 H24 89L 56 89L H25 H25 H 0 1 N N N 0.951 2.849 47.706 3.665 2.699 1.275 H25 89L 57 89L H26 H26 H 0 1 N N N 0.231 4.410 48.226 5.358 2.833 0.745 H26 89L 58 89L H27 H27 H 0 1 N N N 0.634 4.798 44.867 4.618 6.116 2.203 H27 89L 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 89L O31 C30 DOUB N N 1 89L O32 C30 SING N N 2 89L C30 C29 SING N N 3 89L C20 C21 DOUB Y N 4 89L C20 C19 SING Y N 5 89L C21 C22 SING Y N 6 89L C25 C24 SING N N 7 89L C25 C26 DOUB N E 8 89L C29 C28 SING N N 9 89L C24 O23 SING N N 10 89L C15 N14 SING N N 11 89L C19 C18 DOUB Y N 12 89L C22 O23 SING N N 13 89L C22 C17 DOUB Y N 14 89L C28 C26 SING N N 15 89L C26 C27 SING N N 16 89L C18 C17 SING Y N 17 89L C17 C16 SING N N 18 89L N14 C16 SING N N 19 89L N14 C2 SING N N 20 89L O1 C2 DOUB N N 21 89L C2 C3 SING N N 22 89L C3 C4 DOUB Y N 23 89L C3 C13 SING Y N 24 89L C4 C5 SING Y N 25 89L C13 C12 DOUB Y N 26 89L C5 C6 DOUB Y N 27 89L C12 C6 SING Y N 28 89L C6 C7 SING N N 29 89L C7 C8 DOUB Y N 30 89L C7 O11 SING Y N 31 89L C8 C9 SING Y N 32 89L O11 C10 SING Y N 33 89L C9 C10 DOUB Y N 34 89L C4 H1 SING N N 35 89L C5 H2 SING N N 36 89L C8 H3 SING N N 37 89L C10 H4 SING N N 38 89L C13 H5 SING N N 39 89L C15 H6 SING N N 40 89L C15 H7 SING N N 41 89L C15 H8 SING N N 42 89L C20 H9 SING N N 43 89L C21 H10 SING N N 44 89L C24 H11 SING N N 45 89L C24 H12 SING N N 46 89L C28 H13 SING N N 47 89L C28 H14 SING N N 48 89L C9 H15 SING N N 49 89L C12 H16 SING N N 50 89L C16 H17 SING N N 51 89L C16 H18 SING N N 52 89L C18 H19 SING N N 53 89L C19 H20 SING N N 54 89L C25 H21 SING N N 55 89L C27 H22 SING N N 56 89L C27 H23 SING N N 57 89L C27 H24 SING N N 58 89L C29 H25 SING N N 59 89L C29 H26 SING N N 60 89L O32 H27 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 89L InChI InChI 1.03 "InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+" 89L InChIKey InChI 1.03 WZFMWAHUFRLQRH-XDJHFCHBSA-N 89L SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2ccc(cc2)c3occc3" 89L SMILES CACTVS 3.385 "CN(Cc1ccccc1OCC=C(C)CCC(O)=O)C(=O)c2ccc(cc2)c3occc3" 89L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=C\COc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)/CCC(=O)O" 89L SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCOc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)CCC(=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 89L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic 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 89L "Create component" 2017-05-22 PDBJ 89L "Initial release" 2018-05-23 RCSB #