data_7U1 # _chem_comp.id 7U1 _chem_comp.name ;6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]methyl}phenoxy)hexanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H31 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 457.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7U1 _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 5U3W _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 7U1 C4 C1 C 0 1 Y N N -15.354 42.636 107.162 0.639 -2.545 -1.846 C4 7U1 1 7U1 C5 C2 C 0 1 Y N N -15.998 41.465 106.786 -0.157 -1.637 -1.175 C5 7U1 2 7U1 C6 C3 C 0 1 N N N -15.208 40.247 106.381 0.435 -0.766 -0.097 C6 7U1 3 7U1 C7 C4 C 0 1 N N N -19.399 40.177 106.249 -3.664 -0.576 -1.218 C7 7U1 4 7U1 C8 C5 C 0 1 N N N -19.760 38.887 105.536 -4.383 0.478 -0.373 C8 7U1 5 7U1 C10 C6 C 0 1 N N N -19.858 36.427 105.656 -6.575 1.595 0.063 C10 7U1 6 7U1 C13 C7 C 0 1 N N N -13.642 40.070 108.324 -0.474 -2.362 1.654 C13 7U1 7 7U1 C15 C8 C 0 1 N N N -13.928 38.627 108.705 -0.836 -2.173 3.128 C15 7U1 8 7U1 C17 C9 C 0 1 Y N N -12.718 40.860 104.728 2.915 -0.695 1.242 C17 7U1 9 7U1 C20 C10 C 0 1 Y N N -11.956 40.259 102.507 4.766 0.776 1.667 C20 7U1 10 7U1 C21 C11 C 0 1 Y N N -12.537 41.429 102.011 4.969 0.908 0.293 C21 7U1 11 7U1 C22 C12 C 0 1 Y N N -13.178 42.306 102.883 4.143 0.229 -0.604 C22 7U1 12 7U1 C24 C13 C 0 1 Y N N -13.233 42.738 99.963 6.273 1.900 -1.587 C24 7U1 13 7U1 C26 C14 C 0 1 Y N N -11.308 41.459 98.416 7.917 3.239 0.200 C26 7U1 14 7U1 C28 C15 C 0 1 Y N N -13.115 43.045 98.620 7.293 2.704 -2.053 C28 7U1 15 7U1 O3 O1 O 0 1 N N N -11.672 40.569 106.770 1.996 -2.243 2.731 O3 7U1 16 7U1 C16 C16 C 0 1 N N N -12.763 40.552 106.197 1.821 -1.549 1.748 C16 7U1 17 7U1 C19 C17 C 0 1 Y N N -12.064 39.973 103.872 3.747 -0.019 2.139 C19 7U1 18 7U1 C23 C18 C 0 1 Y N N -12.415 41.759 100.535 6.067 1.766 -0.214 C23 7U1 19 7U1 C25 C19 C 0 1 Y N N -11.440 41.140 99.768 6.897 2.441 0.679 C25 7U1 20 7U1 C27 C20 C 0 1 Y N N -12.146 42.413 97.874 8.109 3.377 -1.163 C27 7U1 21 7U1 C18 C21 C 0 1 Y N N -13.290 42.027 104.246 3.124 -0.567 -0.133 C18 7U1 22 7U1 N N1 N 0 1 N N N -13.855 40.310 106.877 0.629 -1.559 1.120 N 7U1 23 7U1 C14 C22 C 0 1 N N N -14.839 39.749 109.205 -0.126 -3.450 2.672 C14 7U1 24 7U1 C3 C23 C 0 1 Y N N -16.099 43.753 107.519 0.096 -3.344 -2.835 C3 7U1 25 7U1 C2 C24 C 0 1 Y N N -17.498 43.690 107.481 -1.246 -3.239 -3.152 C2 7U1 26 7U1 C1 C25 C 0 1 Y N N -18.133 42.521 107.108 -2.047 -2.336 -2.481 C1 7U1 27 7U1 C C26 C 0 1 Y N N -17.377 41.411 106.741 -1.502 -1.527 -1.495 C 7U1 28 7U1 O O2 O 0 1 N N N -17.970 40.249 106.339 -2.288 -0.634 -0.836 O 7U1 29 7U1 C9 C27 C 0 1 N N N -19.319 37.674 106.331 -5.856 0.541 -0.782 C9 7U1 30 7U1 C11 C28 C 0 1 N N N -19.507 35.186 106.458 -8.048 1.658 -0.346 C11 7U1 31 7U1 C12 C29 C 0 1 N N N -20.467 35.023 107.617 -8.756 2.696 0.486 C12 7U1 32 7U1 O1 O3 O 0 1 N N N -20.160 35.533 108.707 -10.065 2.926 0.300 O1 7U1 33 7U1 O2 O4 O 0 1 N N N -21.536 34.396 107.448 -8.145 3.321 1.321 O2 7U1 34 7U1 H3 H1 H 0 1 N N N -14.275 42.679 107.177 1.688 -2.628 -1.600 H3 7U1 35 7U1 H5 H2 H 0 1 N N N -15.698 39.351 106.789 1.396 -0.375 -0.433 H5 7U1 36 7U1 H4 H3 H 0 1 N N N -15.184 40.184 105.283 -0.241 0.063 0.113 H4 7U1 37 7U1 H7 H4 H 0 1 N N N -19.781 41.037 105.680 -4.127 -1.549 -1.057 H7 7U1 38 7U1 H6 H5 H 0 1 N N N -19.837 40.181 107.258 -3.737 -0.308 -2.272 H6 7U1 39 7U1 H8 H6 H 0 1 N N N -20.851 38.847 105.398 -4.309 0.211 0.681 H8 7U1 40 7U1 H9 H7 H 0 1 N N N -19.265 38.870 104.554 -3.919 1.451 -0.534 H9 7U1 41 7U1 H12 H8 H 0 1 N N N -20.952 36.506 105.573 -6.501 1.327 1.117 H12 7U1 42 7U1 H13 H9 H 0 1 N N N -19.420 36.343 104.651 -6.111 2.568 -0.098 H13 7U1 43 7U1 H16 H10 H 0 1 N N N -12.780 40.555 108.805 -1.287 -2.566 0.957 H16 7U1 44 7U1 H20 H11 H 0 1 N N N -14.292 37.919 107.946 -0.254 -1.451 3.701 H20 7U1 45 7U1 H19 H12 H 0 1 N N N -13.265 38.102 109.408 -1.888 -2.252 3.402 H19 7U1 46 7U1 H23 H13 H 0 1 N N N -11.431 39.585 101.846 5.409 1.298 2.360 H23 7U1 47 7U1 H24 H14 H 0 1 N N N -13.598 43.223 102.496 4.301 0.333 -1.667 H24 7U1 48 7U1 H25 H15 H 0 1 N N N -13.959 43.256 100.572 5.633 1.378 -2.283 H25 7U1 49 7U1 H27 H16 H 0 1 N N N -10.564 40.969 97.805 8.561 3.763 0.891 H27 7U1 50 7U1 H29 H17 H 0 1 N N N -13.773 43.770 98.163 7.453 2.809 -3.116 H29 7U1 51 7U1 H22 H18 H 0 1 N N N -11.639 39.061 104.265 3.589 -0.121 3.203 H22 7U1 52 7U1 H26 H19 H 0 1 N N N -10.782 40.411 100.217 6.748 2.334 1.743 H26 7U1 53 7U1 H28 H20 H 0 1 N N N -12.038 42.672 96.831 8.909 4.002 -1.532 H28 7U1 54 7U1 H21 H21 H 0 1 N N N -13.809 42.703 104.909 2.485 -1.092 -0.827 H21 7U1 55 7U1 H17 H22 H 0 1 N N N -14.832 40.032 110.268 -0.712 -4.369 2.646 H17 7U1 56 7U1 H18 H23 H 0 1 N N N -15.859 39.849 108.806 0.922 -3.567 2.945 H18 7U1 57 7U1 H2 H24 H 0 1 N N N -15.603 44.663 107.823 0.721 -4.050 -3.361 H2 7U1 58 7U1 H1 H25 H 0 1 N N N -18.083 44.559 107.744 -1.667 -3.864 -3.926 H1 7U1 59 7U1 H H26 H 0 1 N N N -19.212 42.468 107.101 -3.095 -2.255 -2.730 H 7U1 60 7U1 H11 H27 H 0 1 N N N -18.220 37.632 106.363 -5.929 0.809 -1.836 H11 7U1 61 7U1 H10 H28 H 0 1 N N N -19.713 37.740 107.356 -6.319 -0.432 -0.621 H10 7U1 62 7U1 H14 H29 H 0 1 N N N -19.571 34.302 105.806 -8.121 1.925 -1.400 H14 7U1 63 7U1 H15 H30 H 0 1 N N N -18.482 35.282 106.846 -8.512 0.685 -0.185 H15 7U1 64 7U1 H30 H31 H 0 1 N N N -20.848 35.365 109.341 -10.476 3.601 0.858 H30 7U1 65 # 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 7U1 C27 C26 DOUB Y N 1 7U1 C27 C28 SING Y N 2 7U1 C26 C25 SING Y N 3 7U1 C28 C24 DOUB Y N 4 7U1 C25 C23 DOUB Y N 5 7U1 C24 C23 SING Y N 6 7U1 C23 C21 SING N N 7 7U1 C21 C20 DOUB Y N 8 7U1 C21 C22 SING Y N 9 7U1 C20 C19 SING Y N 10 7U1 C22 C18 DOUB Y N 11 7U1 C19 C17 DOUB Y N 12 7U1 C18 C17 SING Y N 13 7U1 C17 C16 SING N N 14 7U1 C8 C7 SING N N 15 7U1 C8 C9 SING N N 16 7U1 C10 C9 SING N N 17 7U1 C10 C11 SING N N 18 7U1 C16 O3 DOUB N N 19 7U1 C16 N SING N N 20 7U1 C7 O SING N N 21 7U1 O C SING N N 22 7U1 C6 C5 SING N N 23 7U1 C6 N SING N N 24 7U1 C11 C12 SING N N 25 7U1 C C5 DOUB Y N 26 7U1 C C1 SING Y N 27 7U1 C5 C4 SING Y N 28 7U1 N C13 SING N N 29 7U1 C1 C2 DOUB Y N 30 7U1 C4 C3 DOUB Y N 31 7U1 O2 C12 DOUB N N 32 7U1 C2 C3 SING Y N 33 7U1 C12 O1 SING N N 34 7U1 C13 C15 SING N N 35 7U1 C13 C14 SING N N 36 7U1 C15 C14 SING N N 37 7U1 C4 H3 SING N N 38 7U1 C6 H5 SING N N 39 7U1 C6 H4 SING N N 40 7U1 C7 H7 SING N N 41 7U1 C7 H6 SING N N 42 7U1 C8 H8 SING N N 43 7U1 C8 H9 SING N N 44 7U1 C10 H12 SING N N 45 7U1 C10 H13 SING N N 46 7U1 C13 H16 SING N N 47 7U1 C15 H20 SING N N 48 7U1 C15 H19 SING N N 49 7U1 C20 H23 SING N N 50 7U1 C22 H24 SING N N 51 7U1 C24 H25 SING N N 52 7U1 C26 H27 SING N N 53 7U1 C28 H29 SING N N 54 7U1 C19 H22 SING N N 55 7U1 C25 H26 SING N N 56 7U1 C27 H28 SING N N 57 7U1 C18 H21 SING N N 58 7U1 C14 H17 SING N N 59 7U1 C14 H18 SING N N 60 7U1 C3 H2 SING N N 61 7U1 C2 H1 SING N N 62 7U1 C1 H SING N N 63 7U1 C9 H11 SING N N 64 7U1 C9 H10 SING N N 65 7U1 C11 H14 SING N N 66 7U1 C11 H15 SING N N 67 7U1 O1 H30 SING N N 68 # 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 7U1 SMILES ACDLabs 12.01 "c1cccc(c1CN(C2CC2)C(c3ccc(cc3)c4ccccc4)=O)OCCCCCC(O)=O" 7U1 InChI InChI 1.03 "InChI=1S/C29H31NO4/c31-28(32)13-5-2-8-20-34-27-12-7-6-11-25(27)21-30(26-18-19-26)29(33)24-16-14-23(15-17-24)22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,26H,2,5,8,13,18-21H2,(H,31,32)" 7U1 InChIKey InChI 1.03 XWRSFMVWMRKGCC-UHFFFAOYSA-N 7U1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4" 7U1 SMILES CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4" 7U1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4" 7U1 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4" # 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 7U1 "SYSTEMATIC NAME" ACDLabs 12.01 ;6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]methyl}phenoxy)hexanoic acid ; 7U1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[cyclopropyl-(4-phenylphenyl)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 7U1 "Create component" 2016-12-06 RCSB 7U1 "Initial release" 2017-03-22 RCSB #