data_7UD # _chem_comp.id 7UD _chem_comp.name "6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H31 N O5" _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 497.582 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UD _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 5U40 _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 7UD C4 C1 C 0 1 Y N N 31.321 4.102 226.495 2.207 3.911 0.171 C4 7UD 1 7UD C5 C2 C 0 1 Y N N 31.883 2.851 226.734 1.153 3.137 0.616 C5 7UD 2 7UD C6 C3 C 0 1 N N N 31.021 1.679 227.155 1.290 2.334 1.884 C6 7UD 3 7UD C7 C4 C 0 1 N N N 35.202 1.231 226.916 -2.263 2.358 -0.455 C7 7UD 4 7UD C8 C5 C 0 1 N N N 35.514 -0.162 227.445 -3.312 1.448 0.188 C8 7UD 5 7UD C10 C6 C 0 1 N N N 35.454 -2.602 226.981 -5.639 0.559 -0.011 C10 7UD 6 7UD C13 C7 C 0 1 N N N 29.477 1.458 225.256 2.970 0.493 1.406 C13 7UD 7 7UD C15 C8 C 0 1 Y N N 28.686 2.434 228.905 0.860 -1.318 0.934 C15 7UD 8 7UD C17 C9 C 0 1 Y N N 27.942 1.638 229.762 1.736 -1.547 -0.130 C17 7UD 9 7UD C20 C10 C 0 1 Y N N 29.459 3.708 230.803 0.518 -3.683 1.173 C20 7UD 10 7UD C21 C11 C 0 1 Y N N 29.608 2.664 224.346 3.693 1.401 0.445 C21 7UD 11 7UD C22 C12 C 0 1 Y N N 28.723 3.146 233.133 1.677 -5.297 -0.332 C22 7UD 12 7UD C24 C13 C 0 1 Y N N 28.781 4.766 223.499 4.224 2.043 -1.800 C24 7UD 13 7UD C26 C14 C 0 1 Y N N 30.851 3.870 222.664 5.154 3.255 0.044 C26 7UD 14 7UD C28 C15 C 0 1 Y N N 27.991 2.452 234.085 2.560 -5.714 -1.428 C28 7UD 15 7UD O3 O1 O 0 1 N N N 27.492 2.233 226.938 -0.576 0.411 1.567 O3 7UD 16 7UD C14 C16 C 0 1 N N N 28.604 2.146 227.429 0.572 0.063 1.370 C14 7UD 17 7UD C18 C17 C 0 1 Y N N 27.957 1.864 231.132 2.000 -2.834 -0.539 C18 7UD 18 7UD C19 C18 C 0 1 Y N N 28.721 2.897 231.659 1.393 -3.911 0.109 C19 7UD 19 7UD C29 C19 C 0 1 Y N N 29.425 4.139 233.799 1.170 -6.445 0.191 C29 7UD 20 7UD O4 O2 O 0 1 Y N N 29.138 4.043 235.148 1.673 -7.481 -0.494 O4 7UD 21 7UD C30 C20 C 0 1 Y N N 28.254 3.001 235.324 2.502 -7.056 -1.460 C30 7UD 22 7UD C16 C21 C 0 1 Y N N 29.442 3.478 229.429 0.253 -2.397 1.583 C16 7UD 23 7UD N N1 N 0 1 N N N 29.648 1.796 226.672 1.581 0.938 1.548 N 7UD 24 7UD C27 C22 C 0 1 Y N N 30.713 2.770 223.504 4.491 2.422 0.926 C27 7UD 25 7UD C25 C23 C 0 1 Y N N 29.884 4.869 222.660 5.018 3.068 -1.318 C25 7UD 26 7UD C23 C24 C 0 1 Y N N 28.643 3.669 224.343 3.562 1.210 -0.918 C23 7UD 27 7UD C3 C25 C 0 1 Y N N 32.124 5.166 226.110 2.079 4.654 -0.989 C3 7UD 28 7UD C2 C26 C 0 1 Y N N 33.490 4.981 225.969 0.898 4.623 -1.706 C2 7UD 29 7UD C1 C27 C 0 1 Y N N 34.055 3.737 226.211 -0.159 3.850 -1.265 C1 7UD 30 7UD C C28 C 0 1 Y N N 33.249 2.669 226.599 -0.032 3.100 -0.105 C 7UD 31 7UD O O3 O 0 1 N N N 33.789 1.430 226.846 -1.070 2.339 0.331 O 7UD 32 7UD C9 C29 C 0 1 N N N 34.867 -1.250 226.598 -4.590 1.469 -0.654 C9 7UD 33 7UD C11 C30 C 0 1 N N N 34.630 -3.760 226.435 -6.916 0.580 -0.853 C11 7UD 34 7UD C12 C31 C 0 1 N N N 34.856 -3.964 224.953 -7.949 -0.317 -0.220 C12 7UD 35 7UD O1 O4 O 0 1 N N N 33.885 -4.334 224.259 -7.690 -0.911 0.800 O1 7UD 36 7UD O2 O5 O 0 1 N N N 35.996 -3.779 224.473 -9.157 -0.455 -0.789 O2 7UD 37 7UD H3 H1 H 0 1 N N N 30.257 4.245 226.610 3.129 3.941 0.732 H3 7UD 38 7UD H5 H2 H 0 1 N N N 31.006 1.628 228.254 2.103 2.740 2.485 H5 7UD 39 7UD H4 H3 H 0 1 N N N 31.460 0.755 226.751 0.359 2.385 2.449 H4 7UD 40 7UD H7 H4 H 0 1 N N N 35.634 1.343 225.911 -2.042 2.003 -1.461 H7 7UD 41 7UD H6 H5 H 0 1 N N N 35.641 1.982 227.589 -2.648 3.377 -0.506 H6 7UD 42 7UD H8 H6 H 0 1 N N N 35.138 -0.243 228.476 -2.927 0.430 0.239 H8 7UD 43 7UD H9 H7 H 0 1 N N N 36.604 -0.308 227.440 -3.534 1.804 1.194 H9 7UD 44 7UD H13 H8 H 0 1 N N N 35.487 -2.676 228.078 -5.254 -0.460 0.040 H13 7UD 45 7UD H12 H9 H 0 1 N N N 36.475 -2.672 226.578 -5.860 0.914 0.995 H12 7UD 46 7UD H16 H10 H 0 1 N N N 28.478 1.019 225.117 2.987 -0.528 1.024 H16 7UD 47 7UD H17 H11 H 0 1 N N N 30.243 0.721 224.975 3.463 0.526 2.378 H17 7UD 48 7UD H19 H12 H 0 1 N N N 27.344 0.833 229.360 2.206 -0.714 -0.633 H19 7UD 49 7UD H21 H13 H 0 1 N N N 30.048 4.519 231.205 0.049 -4.517 1.674 H21 7UD 50 7UD H23 H14 H 0 1 N N N 28.028 5.540 223.496 4.122 1.894 -2.864 H23 7UD 51 7UD H25 H15 H 0 1 N N N 31.710 3.948 222.014 5.778 4.052 0.420 H25 7UD 52 7UD H27 H16 H 0 1 N N N 27.328 1.622 233.890 3.139 -5.073 -2.076 H27 7UD 53 7UD H20 H17 H 0 1 N N N 27.374 1.236 231.789 2.676 -3.012 -1.362 H20 7UD 54 7UD H28 H18 H 0 1 N N N 30.083 4.863 233.342 0.480 -6.511 1.019 H28 7UD 55 7UD H29 H19 H 0 1 N N N 27.840 2.672 236.265 3.035 -7.690 -2.152 H29 7UD 56 7UD H18 H20 H 0 1 N N N 30.017 4.111 228.769 -0.424 -2.221 2.406 H18 7UD 57 7UD H26 H21 H 0 1 N N N 31.465 1.995 223.504 4.597 2.568 1.991 H26 7UD 58 7UD H24 H22 H 0 1 N N N 29.990 5.723 222.007 5.536 3.719 -2.007 H24 7UD 59 7UD H22 H23 H 0 1 N N N 27.787 3.596 224.997 2.941 0.410 -1.294 H22 7UD 60 7UD H2 H24 H 0 1 N N N 31.686 6.135 225.921 2.904 5.259 -1.335 H2 7UD 61 7UD H1 H25 H 0 1 N N N 34.117 5.808 225.670 0.800 5.204 -2.611 H1 7UD 62 7UD H H26 H 0 1 N N N 35.120 3.597 226.099 -1.082 3.827 -1.825 H 7UD 63 7UD H11 H27 H 0 1 N N N 35.063 -1.052 225.534 -4.975 2.487 -0.705 H11 7UD 64 7UD H10 H28 H 0 1 N N N 33.781 -1.257 226.776 -4.368 1.113 -1.660 H10 7UD 65 7UD H15 H29 H 0 1 N N N 33.564 -3.550 226.607 -7.301 1.598 -0.904 H15 7UD 66 7UD H14 H30 H 0 1 N N N 34.913 -4.680 226.968 -6.694 0.224 -1.859 H14 7UD 67 7UD H30 H31 H 0 1 N N N 35.981 -3.962 223.541 -9.786 -1.041 -0.346 H30 7UD 68 # 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 7UD C25 C26 DOUB Y N 1 7UD C25 C24 SING Y N 2 7UD C26 C27 SING Y N 3 7UD C24 C23 DOUB Y N 4 7UD C27 C21 DOUB Y N 5 7UD O1 C12 DOUB N N 6 7UD C23 C21 SING Y N 7 7UD C21 C13 SING N N 8 7UD O2 C12 SING N N 9 7UD C12 C11 SING N N 10 7UD C13 N SING N N 11 7UD C2 C3 DOUB Y N 12 7UD C2 C1 SING Y N 13 7UD C3 C4 SING Y N 14 7UD C1 C DOUB Y N 15 7UD C11 C10 SING N N 16 7UD C4 C5 DOUB Y N 17 7UD C9 C10 SING N N 18 7UD C9 C8 SING N N 19 7UD C C5 SING Y N 20 7UD C O SING N N 21 7UD N C6 SING N N 22 7UD N C14 SING N N 23 7UD C5 C6 SING N N 24 7UD O C7 SING N N 25 7UD C7 C8 SING N N 26 7UD O3 C14 DOUB N N 27 7UD C14 C15 SING N N 28 7UD C15 C16 DOUB Y N 29 7UD C15 C17 SING Y N 30 7UD C16 C20 SING Y N 31 7UD C17 C18 DOUB Y N 32 7UD C20 C19 DOUB Y N 33 7UD C18 C19 SING Y N 34 7UD C19 C22 SING N N 35 7UD C22 C29 DOUB Y N 36 7UD C22 C28 SING Y N 37 7UD C29 O4 SING Y N 38 7UD C28 C30 DOUB Y N 39 7UD O4 C30 SING Y N 40 7UD C4 H3 SING N N 41 7UD C6 H5 SING N N 42 7UD C6 H4 SING N N 43 7UD C7 H7 SING N N 44 7UD C7 H6 SING N N 45 7UD C8 H8 SING N N 46 7UD C8 H9 SING N N 47 7UD C10 H13 SING N N 48 7UD C10 H12 SING N N 49 7UD C13 H16 SING N N 50 7UD C13 H17 SING N N 51 7UD C17 H19 SING N N 52 7UD C20 H21 SING N N 53 7UD C24 H23 SING N N 54 7UD C26 H25 SING N N 55 7UD C28 H27 SING N N 56 7UD C18 H20 SING N N 57 7UD C29 H28 SING N N 58 7UD C30 H29 SING N N 59 7UD C16 H18 SING N N 60 7UD C27 H26 SING N N 61 7UD C25 H24 SING N N 62 7UD C23 H22 SING N N 63 7UD C3 H2 SING N N 64 7UD C2 H1 SING N N 65 7UD C1 H SING N N 66 7UD C9 H11 SING N N 67 7UD C9 H10 SING N N 68 7UD C11 H15 SING N N 69 7UD C11 H14 SING N N 70 7UD O2 H30 SING N N 71 # 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 7UD SMILES ACDLabs 12.01 "c4c(CN(Cc1ccccc1)C(c3ccc(c2cocc2)cc3)=O)c(ccc4)OCCCCCC(=O)O" 7UD InChI InChI 1.03 "InChI=1S/C31H31NO5/c33-30(34)13-5-2-8-19-37-29-12-7-6-11-27(29)22-32(21-24-9-3-1-4-10-24)31(35)26-16-14-25(15-17-26)28-18-20-36-23-28/h1,3-4,6-7,9-12,14-18,20,23H,2,5,8,13,19,21-22H2,(H,33,34)" 7UD InChIKey InChI 1.03 CZHIBTNBECNVRL-UHFFFAOYSA-N 7UD SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cocc4" 7UD SMILES CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cocc4" 7UD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccoc4" 7UD SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccoc4" # 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 7UD "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" 7UD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[[4-(furan-3-yl)phenyl]carbonyl-(phenylmethyl)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 7UD "Create component" 2016-12-06 RCSB 7UD "Initial release" 2017-03-22 RCSB #