data_7UJ # _chem_comp.id 7UJ _chem_comp.name ;6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H33 N O4" _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 459.577 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UJ _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 5U3Q _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 7UJ C4 C1 C 0 1 Y N N 39.458 4.224 131.880 1.471 5.059 0.204 C4 7UJ 1 7UJ C5 C2 C 0 1 Y N N 40.136 3.063 132.227 1.551 3.771 -0.287 C5 7UJ 2 7UJ C6 C3 C 0 1 N N N 39.403 1.783 132.539 0.735 3.370 -1.488 C6 7UJ 3 7UJ C7 C4 C 0 1 N N N 43.548 1.855 132.770 3.340 0.679 0.529 C7 7UJ 4 7UJ C8 C5 C 0 1 N N N 43.999 0.569 133.420 3.296 -0.691 -0.151 C8 7UJ 5 7UJ C10 C6 C 0 1 N N N 44.270 -1.853 133.175 4.192 -3.023 -0.101 C10 7UJ 6 7UJ C13 C7 C 0 1 N N N 37.926 1.371 130.572 -1.626 3.226 -0.571 C13 7UJ 7 7UJ C15 C8 C 0 1 N N N 39.099 1.791 129.680 -2.097 4.251 -1.604 C15 7UJ 8 7UJ C17 C9 C 0 1 Y N N 36.868 2.192 134.177 -1.530 0.412 -0.745 C17 7UJ 9 7UJ C20 C10 C 0 1 Y N N 36.227 1.539 136.410 -2.976 -1.456 -1.180 C20 7UJ 10 7UJ C21 C11 C 0 1 Y N N 36.745 2.732 136.918 -3.746 -1.112 -0.069 C21 7UJ 11 7UJ C22 C12 C 0 1 Y N N 37.303 3.663 136.053 -3.402 -0.002 0.703 C22 7UJ 12 7UJ C24 C13 C 0 1 Y N N 37.497 4.016 138.932 -5.702 -1.586 1.402 C24 7UJ 13 7UJ C26 C14 C 0 1 Y N N 35.488 2.821 140.485 -6.381 -3.791 -0.136 C26 7UJ 14 7UJ C28 C15 C 0 1 Y N N 37.361 4.340 140.280 -6.804 -2.348 1.733 C28 7UJ 15 7UJ O3 O1 O 0 1 N N N 35.807 1.910 132.143 0.685 0.673 -1.437 O3 7UJ 16 7UJ C16 C16 C 0 1 N N N 36.914 1.929 132.684 -0.347 1.221 -1.101 C16 7UJ 17 7UJ C19 C17 C 0 1 Y N N 36.288 1.274 135.040 -1.876 -0.700 -1.517 C19 7UJ 18 7UJ C23 C18 C 0 1 Y N N 36.641 3.067 138.375 -4.931 -1.927 0.292 C23 7UJ 19 7UJ C25 C19 C 0 1 Y N N 35.623 2.488 139.124 -5.277 -3.037 -0.477 C25 7UJ 20 7UJ C27 C20 C 0 1 Y N N 36.369 3.742 141.026 -7.140 -3.451 0.969 C27 7UJ 21 7UJ C18 C21 C 0 1 Y N N 37.367 3.389 134.687 -2.302 0.756 0.368 C18 7UJ 22 7UJ N N1 N 0 1 N N N 38.045 1.737 132.002 -0.411 2.566 -1.055 N 7UJ 23 7UJ C14 C22 C 0 1 N N N 37.729 -0.136 130.529 -1.330 3.934 0.753 C14 7UJ 24 7UJ C3 C23 C 0 1 Y N N 40.179 5.379 131.577 2.225 5.430 1.304 C3 7UJ 25 7UJ C2 C24 C 0 1 Y N N 41.563 5.362 131.642 3.059 4.511 1.914 C2 7UJ 26 7UJ C1 C25 C 0 1 Y N N 42.236 4.203 131.977 3.142 3.221 1.426 C1 7UJ 27 7UJ C C26 C 0 1 Y N N 41.513 3.051 132.286 2.383 2.846 0.328 C 7UJ 28 7UJ O O2 O 0 1 N N N 42.121 1.886 132.644 2.463 1.577 -0.153 O 7UJ 29 7UJ C9 C27 C 0 1 N N N 43.560 -0.641 132.611 4.235 -1.653 0.580 C9 7UJ 30 7UJ C11 C28 C 0 1 N N N 43.765 -3.147 132.560 5.131 -3.985 0.630 C11 7UJ 31 7UJ C12 C29 C 0 1 N N N 44.753 -3.538 131.490 5.089 -5.334 -0.040 C12 7UJ 32 7UJ O1 O3 O 0 1 N N N 44.564 -3.024 130.372 4.380 -5.509 -1.003 O1 7UJ 33 7UJ O2 O4 O 0 1 N N N 45.711 -4.312 131.762 5.838 -6.342 0.433 O2 7UJ 34 7UJ H3 H1 H 0 1 N N N 38.379 4.233 131.845 0.824 5.780 -0.273 H3 7UJ 35 7UJ H4 H2 H 0 1 N N N 39.348 1.672 133.632 0.379 4.264 -2.000 H4 7UJ 36 7UJ H5 H3 H 0 1 N N N 39.973 0.944 132.114 1.353 2.784 -2.168 H5 7UJ 37 7UJ H7 H4 H 0 1 N N N 44.000 1.932 131.770 3.022 0.579 1.567 H7 7UJ 38 7UJ H6 H5 H 0 1 N N N 43.874 2.705 133.387 4.357 1.069 0.496 H6 7UJ 39 7UJ H8 H6 H 0 1 N N N 43.562 0.504 134.428 2.279 -1.081 -0.118 H8 7UJ 40 7UJ H9 H7 H 0 1 N N N 45.096 0.571 133.495 3.614 -0.592 -1.189 H9 7UJ 41 7UJ H13 H8 H 0 1 N N N 44.104 -1.888 134.262 3.175 -3.413 -0.068 H13 7UJ 42 7UJ H12 H9 H 0 1 N N N 45.347 -1.760 132.972 4.510 -2.924 -1.139 H12 7UJ 43 7UJ H16 H10 H 0 1 N N N 37.016 1.841 130.170 -2.407 2.480 -0.417 H16 7UJ 44 7UJ H20 H11 H 0 1 N N N 39.223 2.883 129.726 -2.308 3.746 -2.546 H20 7UJ 45 7UJ H21 H12 H 0 1 N N N 40.020 1.302 130.031 -3.001 4.741 -1.243 H21 7UJ 46 7UJ H22 H13 H 0 1 N N N 38.897 1.489 128.642 -1.316 4.996 -1.758 H22 7UJ 47 7UJ H25 H14 H 0 1 N N N 35.778 0.819 137.078 -3.243 -2.316 -1.777 H25 7UJ 48 7UJ H26 H15 H 0 1 N N N 37.687 4.597 136.437 -3.999 0.264 1.562 H26 7UJ 49 7UJ H27 H16 H 0 1 N N N 38.254 4.493 138.327 -5.441 -0.725 1.999 H27 7UJ 50 7UJ H29 H17 H 0 1 N N N 34.717 2.370 141.092 -6.649 -4.653 -0.729 H29 7UJ 51 7UJ H31 H18 H 0 1 N N N 38.029 5.055 140.737 -7.405 -2.083 2.591 H31 7UJ 52 7UJ H24 H19 H 0 1 N N N 35.882 0.352 134.651 -1.280 -0.966 -2.377 H24 7UJ 53 7UJ H28 H20 H 0 1 N N N 34.941 1.788 138.665 -4.683 -3.306 -1.338 H28 7UJ 54 7UJ H30 H21 H 0 1 N N N 36.275 4.001 142.070 -8.004 -4.045 1.232 H30 7UJ 55 7UJ H23 H22 H 0 1 N N N 37.808 4.112 134.017 -2.036 1.615 0.966 H23 7UJ 56 7UJ H18 H23 H 0 1 N N N 36.883 -0.414 131.175 -0.558 4.688 0.596 H18 7UJ 57 7UJ H17 H24 H 0 1 N N N 37.519 -0.449 129.496 -2.237 4.413 1.120 H17 7UJ 58 7UJ H19 H25 H 0 1 N N N 38.642 -0.635 130.885 -0.982 3.205 1.485 H19 7UJ 59 7UJ H2 H26 H 0 1 N N N 39.661 6.283 131.293 2.161 6.438 1.686 H2 7UJ 60 7UJ H1 H27 H 0 1 N N N 42.120 6.262 131.429 3.646 4.803 2.772 H1 7UJ 61 7UJ H H28 H 0 1 N N N 43.316 4.189 132.000 3.794 2.504 1.903 H 7UJ 62 7UJ H10 H29 H 0 1 N N N 43.833 -0.505 131.554 5.253 -1.263 0.547 H10 7UJ 63 7UJ H11 H30 H 0 1 N N N 42.471 -0.772 132.694 3.918 -1.753 1.617 H11 7UJ 64 7UJ H14 H31 H 0 1 N N N 42.770 -2.993 132.118 6.148 -3.595 0.597 H14 7UJ 65 7UJ H15 H32 H 0 1 N N N 43.707 -3.933 133.327 4.814 -4.084 1.668 H15 7UJ 66 7UJ H32 H33 H 0 1 N N N 46.250 -4.433 130.989 5.777 -7.189 -0.030 H32 7UJ 67 # 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 7UJ C15 C13 SING N N 1 7UJ O1 C12 DOUB N N 2 7UJ C14 C13 SING N N 3 7UJ C13 N SING N N 4 7UJ C12 O2 SING N N 5 7UJ C12 C11 SING N N 6 7UJ C3 C2 DOUB Y N 7 7UJ C3 C4 SING Y N 8 7UJ C2 C1 SING Y N 9 7UJ C4 C5 DOUB Y N 10 7UJ C1 C DOUB Y N 11 7UJ N C6 SING N N 12 7UJ N C16 SING N N 13 7UJ O3 C16 DOUB N N 14 7UJ C5 C SING Y N 15 7UJ C5 C6 SING N N 16 7UJ C O SING N N 17 7UJ C11 C10 SING N N 18 7UJ C9 C10 SING N N 19 7UJ C9 C8 SING N N 20 7UJ O C7 SING N N 21 7UJ C16 C17 SING N N 22 7UJ C7 C8 SING N N 23 7UJ C17 C18 DOUB Y N 24 7UJ C17 C19 SING Y N 25 7UJ C18 C22 SING Y N 26 7UJ C19 C20 DOUB Y N 27 7UJ C22 C21 DOUB Y N 28 7UJ C20 C21 SING Y N 29 7UJ C21 C23 SING N N 30 7UJ C23 C24 DOUB Y N 31 7UJ C23 C25 SING Y N 32 7UJ C24 C28 SING Y N 33 7UJ C25 C26 DOUB Y N 34 7UJ C28 C27 DOUB Y N 35 7UJ C26 C27 SING Y N 36 7UJ C4 H3 SING N N 37 7UJ C6 H4 SING N N 38 7UJ C6 H5 SING N N 39 7UJ C7 H7 SING N N 40 7UJ C7 H6 SING N N 41 7UJ C8 H8 SING N N 42 7UJ C8 H9 SING N N 43 7UJ C10 H13 SING N N 44 7UJ C10 H12 SING N N 45 7UJ C13 H16 SING N N 46 7UJ C15 H20 SING N N 47 7UJ C15 H21 SING N N 48 7UJ C15 H22 SING N N 49 7UJ C20 H25 SING N N 50 7UJ C22 H26 SING N N 51 7UJ C24 H27 SING N N 52 7UJ C26 H29 SING N N 53 7UJ C28 H31 SING N N 54 7UJ C19 H24 SING N N 55 7UJ C25 H28 SING N N 56 7UJ C27 H30 SING N N 57 7UJ C18 H23 SING N N 58 7UJ C14 H18 SING N N 59 7UJ C14 H17 SING N N 60 7UJ C14 H19 SING N N 61 7UJ C3 H2 SING N N 62 7UJ C2 H1 SING N N 63 7UJ C1 H SING N N 64 7UJ C9 H10 SING N N 65 7UJ C9 H11 SING N N 66 7UJ C11 H14 SING N N 67 7UJ C11 H15 SING N N 68 7UJ O2 H32 SING N N 69 # 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 7UJ SMILES ACDLabs 12.01 "c1c(c(ccc1)OCCCCCC(O)=O)CN(C(C)C)C(c2ccc(cc2)c3ccccc3)=O" 7UJ InChI InChI 1.03 "InChI=1S/C29H33NO4/c1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)" 7UJ InChIKey InChI 1.03 IMQRUZYLMYCWBI-UHFFFAOYSA-N 7UJ SMILES_CANONICAL CACTVS 3.385 "CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3ccccc3" 7UJ SMILES CACTVS 3.385 "CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3ccccc3" 7UJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccccc3" 7UJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccccc3" # 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 7UJ "SYSTEMATIC NAME" ACDLabs 12.01 ;6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid ; 7UJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[(4-phenylphenyl)carbonyl-propan-2-yl-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 7UJ "Create component" 2016-12-06 RCSB 7UJ "Initial release" 2017-03-22 RCSB #