data_7U4 # _chem_comp.id 7U4 _chem_comp.name "6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N2 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 458.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7U4 _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 5U3X _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 7U4 N1 N1 N 0 1 Y N N -19.177 -0.901 140.249 -1.757 5.762 -1.109 N1 7U4 1 7U4 C4 C1 C 0 1 Y N N -18.692 -0.468 131.559 4.827 0.451 -1.229 C4 7U4 2 7U4 C5 C2 C 0 1 Y N N -19.434 0.724 131.702 3.674 0.064 -0.573 C5 7U4 3 7U4 C6 C3 C 0 1 N N N -18.815 1.963 132.303 3.528 0.311 0.906 C6 7U4 4 7U4 C7 C4 C 0 1 N N N -22.838 2.069 131.197 0.430 -1.383 -1.450 C7 7U4 5 7U4 C8 C5 C 0 1 N N N -23.346 3.433 131.632 -0.694 -1.909 -0.555 C8 7U4 6 7U4 C10 C6 C 0 1 N N N -23.439 5.790 131.010 -3.063 -2.701 -0.518 C10 7U4 7 7U4 C13 C7 C 0 1 N N N -16.777 2.017 130.842 3.492 -2.111 1.662 C13 7U4 8 7U4 C15 C8 C 0 1 N N N -16.806 3.506 130.508 2.835 -3.321 0.996 C15 7U4 9 7U4 C17 C9 C 0 1 Y N N -17.002 1.305 134.589 0.765 0.510 1.528 C17 7U4 10 7U4 C20 C10 C 0 1 Y N N -16.979 1.896 136.911 0.547 2.488 0.183 C20 7U4 11 7U4 C21 C11 C 0 1 Y N N -17.680 0.735 137.225 -0.718 2.711 0.726 C21 7U4 12 7U4 C22 C12 C 0 1 Y N N -17.999 -0.158 136.193 -1.237 1.829 1.673 C22 7U4 13 7U4 C24 C13 C 0 1 Y N N -17.437 1.131 139.703 -2.729 4.188 0.915 C24 7U4 14 7U4 C26 C14 C 0 1 Y N N -18.630 -0.229 141.263 -2.910 6.069 -0.545 C26 7U4 15 7U4 N N2 N 0 1 N N N -17.355 1.852 132.183 2.822 -0.815 1.522 N 7U4 16 7U4 C C15 C 0 1 Y N N -20.746 0.791 131.295 2.651 -0.552 -1.279 C 7U4 17 7U4 O O1 O 0 1 N N N -21.432 1.967 131.439 1.516 -0.934 -0.637 O 7U4 18 7U4 C1 C16 C 0 1 Y N N -21.343 -0.336 130.743 2.789 -0.778 -2.641 C1 7U4 19 7U4 O1 O2 O 0 1 N N N -21.751 7.930 128.563 -6.507 -4.075 -1.034 O1 7U4 20 7U4 C2 C17 C 0 1 Y N N -20.619 -1.511 130.593 3.943 -0.389 -3.291 C2 7U4 21 7U4 O2 O3 O 0 1 N N N -23.672 6.873 128.420 -5.273 -3.503 0.708 O2 7U4 22 7U4 C3 C18 C 0 1 Y N N -19.292 -1.590 131.003 4.960 0.230 -2.587 C3 7U4 23 7U4 O3 O4 O 0 1 N N N -15.315 1.561 133.024 1.068 -1.482 2.710 O3 7U4 24 7U4 C9 C19 C 0 1 N N N -22.579 4.545 130.929 -1.898 -2.291 -1.420 C9 7U4 25 7U4 C11 C20 C 0 1 N N N -22.648 7.022 130.607 -4.224 -3.200 -1.380 C11 7U4 26 7U4 C12 C21 C 0 1 N N N -22.682 7.271 129.087 -5.373 -3.603 -0.492 C12 7U4 27 7U4 C14 C22 C 0 1 N N N -17.643 2.524 129.693 2.802 -3.174 2.519 C14 7U4 28 7U4 C16 C23 C 0 1 N N N -16.536 1.605 133.188 1.557 -0.660 1.960 C16 7U4 29 7U4 C18 C24 C 0 1 Y N N -17.684 0.137 134.874 -0.502 0.735 2.072 C18 7U4 30 7U4 C19 C25 C 0 1 Y N N -16.641 2.172 135.607 1.284 1.395 0.580 C19 7U4 31 7U4 C23 C26 C 0 1 Y N N -18.021 0.428 138.659 -1.511 3.889 0.298 C23 7U4 32 7U4 C25 C27 C 0 1 Y N N -18.888 -0.626 138.984 -1.054 4.715 -0.727 C25 7U4 33 7U4 C27 C28 C 0 1 Y N N -17.758 0.812 141.020 -3.431 5.298 0.479 C27 7U4 34 7U4 H3 H1 H 0 1 N N N -17.662 -0.507 131.881 5.624 0.932 -0.680 H3 7U4 35 7U4 H4 H2 H 0 1 N N N -19.166 2.854 131.762 4.515 0.412 1.357 H4 7U4 36 7U4 H5 H3 H 0 1 N N N -19.096 2.043 133.363 2.960 1.228 1.067 H5 7U4 37 7U4 H7 H4 H 0 1 N N N -23.033 1.934 130.123 0.775 -2.180 -2.108 H7 7U4 38 7U4 H6 H5 H 0 1 N N N -23.363 1.287 131.766 0.058 -0.552 -2.050 H6 7U4 39 7U4 H8 H6 H 0 1 N N N -23.216 3.537 132.719 -0.344 -2.787 -0.012 H8 7U4 40 7U4 H9 H7 H 0 1 N N N -24.414 3.517 131.381 -0.987 -1.135 0.154 H9 7U4 41 7U4 H13 H8 H 0 1 N N N -23.797 5.914 132.043 -2.741 -3.497 0.153 H13 7U4 42 7U4 H12 H9 H 0 1 N N N -24.300 5.678 130.334 -3.389 -1.841 0.068 H12 7U4 43 7U4 H16 H10 H 0 1 N N N -15.867 1.455 130.585 4.581 -2.077 1.683 H16 7U4 44 7U4 H19 H11 H 0 1 N N N -15.925 3.986 130.056 1.905 -3.154 0.453 H19 7U4 45 7U4 H20 H12 H 0 1 N N N -17.298 4.214 131.191 3.493 -4.084 0.578 H20 7U4 46 7U4 H23 H13 H 0 1 N N N -16.699 2.583 137.696 0.948 3.172 -0.550 H23 7U4 47 7U4 H24 H14 H 0 1 N N N -18.496 -1.088 136.427 -2.217 2.003 2.094 H24 7U4 48 7U4 H25 H15 H 0 1 N N N -16.735 1.924 139.495 -3.112 3.569 1.713 H25 7U4 49 7U4 H27 H16 H 0 1 N N N -18.871 -0.501 142.280 -3.455 6.935 -0.889 H27 7U4 50 7U4 H H17 H 0 1 N N N -22.376 -0.298 130.429 1.993 -1.258 -3.192 H 7U4 51 7U4 H29 H18 H 0 1 N N N -21.932 8.055 127.639 -7.216 -4.321 -0.424 H29 7U4 52 7U4 H1 H19 H 0 1 N N N -21.092 -2.376 130.152 4.051 -0.565 -4.351 H1 7U4 53 7U4 H2 H20 H 0 1 N N N -18.737 -2.510 130.891 5.862 0.534 -3.097 H2 7U4 54 7U4 H11 H21 H 0 1 N N N -22.401 4.276 129.877 -2.192 -1.437 -2.029 H11 7U4 55 7U4 H10 H22 H 0 1 N N N -21.616 4.717 131.432 -1.629 -3.125 -2.068 H10 7U4 56 7U4 H14 H23 H 0 1 N N N -21.602 6.888 130.920 -4.547 -2.404 -2.052 H14 7U4 57 7U4 H15 H24 H 0 1 N N N -23.074 7.898 131.118 -3.899 -4.059 -1.966 H15 7U4 58 7U4 H17 H25 H 0 1 N N N -18.739 2.524 129.789 3.437 -3.840 3.103 H17 7U4 59 7U4 H18 H26 H 0 1 N N N -17.366 2.296 128.653 1.849 -2.909 2.978 H18 7U4 60 7U4 H21 H27 H 0 1 N N N -17.968 -0.538 134.080 -0.905 0.052 2.805 H21 7U4 61 7U4 H22 H28 H 0 1 N N N -16.090 3.071 135.375 2.263 1.222 0.159 H22 7U4 62 7U4 H26 H29 H 0 1 N N N -19.325 -1.220 138.195 -0.114 4.496 -1.213 H26 7U4 63 7U4 H28 H30 H 0 1 N N N -17.331 1.371 141.839 -4.375 5.560 0.932 H28 7U4 64 # 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 7U4 O2 C12 DOUB N N 1 7U4 O1 C12 SING N N 2 7U4 C12 C11 SING N N 3 7U4 C14 C15 SING N N 4 7U4 C14 C13 SING N N 5 7U4 C15 C13 SING N N 6 7U4 C2 C1 DOUB Y N 7 7U4 C2 C3 SING Y N 8 7U4 C11 C10 SING N N 9 7U4 C1 C SING Y N 10 7U4 C13 N SING N N 11 7U4 C9 C10 SING N N 12 7U4 C9 C8 SING N N 13 7U4 C3 C4 DOUB Y N 14 7U4 C7 O SING N N 15 7U4 C7 C8 SING N N 16 7U4 C O SING N N 17 7U4 C C5 DOUB Y N 18 7U4 C4 C5 SING Y N 19 7U4 C5 C6 SING N N 20 7U4 N C6 SING N N 21 7U4 N C16 SING N N 22 7U4 O3 C16 DOUB N N 23 7U4 C16 C17 SING N N 24 7U4 C17 C18 DOUB Y N 25 7U4 C17 C19 SING Y N 26 7U4 C18 C22 SING Y N 27 7U4 C19 C20 DOUB Y N 28 7U4 C22 C21 DOUB Y N 29 7U4 C20 C21 SING Y N 30 7U4 C21 C23 SING N N 31 7U4 C23 C25 DOUB Y N 32 7U4 C23 C24 SING Y N 33 7U4 C25 N1 SING Y N 34 7U4 C24 C27 DOUB Y N 35 7U4 N1 C26 DOUB Y N 36 7U4 C27 C26 SING Y N 37 7U4 C4 H3 SING N N 38 7U4 C6 H4 SING N N 39 7U4 C6 H5 SING N N 40 7U4 C7 H7 SING N N 41 7U4 C7 H6 SING N N 42 7U4 C8 H8 SING N N 43 7U4 C8 H9 SING N N 44 7U4 C10 H13 SING N N 45 7U4 C10 H12 SING N N 46 7U4 C13 H16 SING N N 47 7U4 C15 H19 SING N N 48 7U4 C15 H20 SING N N 49 7U4 C20 H23 SING N N 50 7U4 C22 H24 SING N N 51 7U4 C24 H25 SING N N 52 7U4 C26 H27 SING N N 53 7U4 C1 H SING N N 54 7U4 O1 H29 SING N N 55 7U4 C2 H1 SING N N 56 7U4 C3 H2 SING N N 57 7U4 C9 H11 SING N N 58 7U4 C9 H10 SING N N 59 7U4 C11 H14 SING N N 60 7U4 C11 H15 SING N N 61 7U4 C14 H17 SING N N 62 7U4 C14 H18 SING N N 63 7U4 C18 H21 SING N N 64 7U4 C19 H22 SING N N 65 7U4 C25 H26 SING N N 66 7U4 C27 H28 SING N N 67 # 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 7U4 SMILES ACDLabs 12.01 "n4cccc(c1ccc(cc1)C(N(Cc2ccccc2OCCCCCC(O)=O)C3CC3)=O)c4" 7U4 InChI InChI 1.03 "InChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32)" 7U4 InChIKey InChI 1.03 LNCQVUMJUZJEIR-UHFFFAOYSA-N 7U4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4" 7U4 SMILES CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4" 7U4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCCC(=O)O" 7U4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)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 7U4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" 7U4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[cyclopropyl-(4-pyridin-3-ylphenyl)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 7U4 "Create component" 2016-12-06 RCSB 7U4 "Initial release" 2017-03-22 RCSB #