data_7UG # _chem_comp.id 7UG _chem_comp.name "6-[2-({benzyl[4-(thiophen-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 O4 S" _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 513.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UG _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 5U41 _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 7UG C4 C1 C 0 1 Y N N -5.339 4.119 226.741 0.912 4.602 0.189 C4 7UG 1 7UG C5 C2 C 0 1 Y N N -4.771 2.875 227.002 0.113 3.566 0.633 C5 7UG 2 7UG C6 C3 C 0 1 N N N -5.624 1.702 227.441 0.463 2.836 1.903 C6 7UG 3 7UG C7 C4 C 0 1 N N N -1.470 1.185 227.016 -2.946 1.865 -0.450 C7 7UG 4 7UG C8 C5 C 0 1 N N N -1.151 -0.170 227.634 -3.703 0.701 0.192 C8 7UG 5 7UG C10 C6 C 0 1 N N N -1.060 -2.610 227.254 -5.689 -0.801 -0.013 C10 7UG 6 7UG C13 C7 C 0 1 N N N -7.161 1.464 225.533 2.591 1.534 1.438 C13 7UG 7 7UG C15 C8 C 0 1 Y N N -7.976 2.444 229.178 1.071 -0.795 0.971 C15 7UG 8 7UG C17 C9 C 0 1 Y N N -8.707 1.656 230.054 2.012 -0.772 -0.063 C17 7UG 9 7UG C20 C10 C 0 1 Y N N -7.230 3.775 231.047 1.370 -3.163 1.204 C20 7UG 10 7UG C21 C11 C 0 1 Y N N -7.075 2.667 224.612 3.032 2.568 0.435 C21 7UG 11 7UG C22 C12 C 0 1 Y N N -7.958 3.263 233.390 2.970 -4.392 -0.257 C22 7UG 12 7UG C24 C13 C 0 1 Y N N -7.904 4.789 223.818 4.281 4.540 -0.097 C24 7UG 13 7UG C26 C14 C 0 1 Y N N -5.935 3.828 222.826 2.987 3.449 -1.791 C26 7UG 14 7UG C28 C15 C 0 1 Y N N -8.920 2.752 234.293 3.913 -4.438 -1.286 C28 7UG 15 7UG O3 O1 O 0 1 N N N -9.169 2.145 227.225 -0.794 0.470 1.580 O3 7UG 16 7UG C14 C16 C 0 1 N N N -8.052 2.118 227.710 0.407 0.453 1.394 C14 7UG 17 7UG C18 C17 C 0 1 Y N N -8.701 1.913 231.417 2.624 -1.933 -0.458 C18 7UG 18 7UG C19 C18 C 0 1 Y N N -7.958 2.973 231.923 2.309 -3.138 0.171 C19 7UG 19 7UG C29 C19 C 0 1 Y N N -7.027 4.091 234.020 2.710 -5.585 0.308 C29 7UG 20 7UG S S1 S 0 1 Y N N -7.352 4.205 235.711 3.638 -6.812 -0.429 S 7UG 21 7UG C30 C20 C 0 1 Y N N -8.725 3.168 235.605 4.388 -5.660 -1.524 C30 7UG 22 7UG C16 C21 C 0 1 Y N N -7.241 3.515 229.679 0.756 -2.003 1.601 C16 7UG 23 7UG N N1 N 0 1 N N N -6.998 1.797 226.952 1.133 1.575 1.573 N 7UG 24 7UG C27 C22 C 0 1 Y N N -6.040 2.738 223.684 2.587 2.497 -0.872 C27 7UG 25 7UG C25 C23 C 0 1 Y N N -6.868 4.855 222.893 3.842 4.465 -1.406 C25 7UG 26 7UG C23 C24 C 0 1 Y N N -8.006 3.699 224.677 3.876 3.592 0.823 C23 7UG 27 7UG C3 C25 C 0 1 Y N N -4.543 5.181 226.337 0.589 5.278 -0.973 C3 7UG 28 7UG C2 C26 C 0 1 Y N N -3.176 5.004 226.196 -0.534 4.918 -1.695 C2 7UG 29 7UG C1 C27 C 0 1 Y N N -2.604 3.767 226.459 -1.337 3.882 -1.255 C1 7UG 30 7UG C C28 C 0 1 Y N N -3.403 2.700 226.865 -1.011 3.200 -0.093 C 7UG 31 7UG O O2 O 0 1 N N N -2.866 1.463 227.132 -1.798 2.181 0.341 O 7UG 32 7UG C9 C29 C 0 1 N N N -1.786 -1.326 226.875 -4.932 0.363 -0.655 C9 7UG 33 7UG C11 C30 C 0 1 N N N -1.765 -3.847 226.718 -6.918 -1.138 -0.860 C11 7UG 34 7UG C12 C31 C 0 1 N N N -1.723 -3.875 225.209 -7.664 -2.286 -0.228 C12 7UG 35 7UG O1 O3 O 0 1 N N N -2.782 -4.108 224.584 -7.255 -2.782 0.794 O1 7UG 36 7UG O2 O4 O 0 1 N N N -0.628 -3.678 224.638 -8.783 -2.756 -0.802 O2 7UG 37 7UG H3 H1 H 0 1 N N N -6.404 4.258 226.854 1.788 4.888 0.753 H3 7UG 38 7UG H5 H2 H 0 1 N N N -5.642 1.670 228.540 1.128 3.453 2.507 H5 7UG 39 7UG H4 H3 H 0 1 N N N -5.175 0.775 227.055 -0.448 2.627 2.464 H4 7UG 40 7UG H6 H4 H 0 1 N N N -1.189 1.175 225.953 -2.629 1.584 -1.454 H6 7UG 41 7UG H7 H5 H 0 1 N N N -0.899 1.966 227.539 -3.599 2.736 -0.506 H7 7UG 42 7UG H9 H6 H 0 1 N N N -1.524 -0.181 228.669 -3.050 -0.170 0.248 H9 7UG 43 7UG H8 H7 H 0 1 N N N -0.060 -0.308 227.636 -4.020 0.983 1.196 H8 7UG 44 7UG H12 H8 H 0 1 N N N -1.009 -2.678 228.351 -5.036 -1.672 0.043 H12 7UG 45 7UG H13 H9 H 0 1 N N N -0.041 -2.576 226.841 -6.006 -0.519 0.991 H13 7UG 46 7UG H16 H10 H 0 1 N N N -8.145 0.992 225.398 2.897 0.544 1.098 H16 7UG 47 7UG H17 H11 H 0 1 N N N -6.371 0.752 225.250 3.051 1.745 2.404 H17 7UG 48 7UG H19 H12 H 0 1 N N N -9.289 0.831 229.670 2.256 0.161 -0.550 H19 7UG 49 7UG H21 H13 H 0 1 N N N -6.654 4.604 231.431 1.126 -4.096 1.691 H21 7UG 50 7UG H23 H14 H 0 1 N N N -8.631 5.586 223.870 4.941 5.340 0.206 H23 7UG 51 7UG H25 H15 H 0 1 N N N -5.129 3.876 222.109 2.644 3.391 -2.813 H25 7UG 52 7UG H27 H16 H 0 1 N N N -9.728 2.102 233.992 4.228 -3.565 -1.837 H27 7UG 53 7UG H20 H17 H 0 1 N N N -9.274 1.289 232.086 3.351 -1.915 -1.257 H20 7UG 54 7UG H28 H18 H 0 1 N N N -6.213 4.592 233.517 2.011 -5.744 1.116 H28 7UG 55 7UG H29 H19 H 0 1 N N N -9.346 2.882 236.441 5.122 -5.905 -2.277 H29 7UG 56 7UG H18 H20 H 0 1 N N N -6.679 4.145 229.006 0.030 -2.022 2.400 H18 7UG 57 7UG H26 H21 H 0 1 N N N -5.313 1.941 223.630 1.928 1.698 -1.175 H26 7UG 58 7UG H24 H22 H 0 1 N N N -6.789 5.703 222.228 4.154 5.209 -2.124 H24 7UG 59 7UG H22 H23 H 0 1 N N N -8.810 3.654 225.396 4.220 3.650 1.845 H22 7UG 60 7UG H2 H24 H 0 1 N N N -4.988 6.144 226.133 1.214 6.088 -1.318 H2 7UG 61 7UG H1 H25 H 0 1 N N N -2.555 5.829 225.881 -0.785 5.447 -2.602 H1 7UG 62 7UG H H26 H 0 1 N N N -1.538 3.631 226.349 -2.214 3.602 -1.819 H 7UG 63 7UG H11 H27 H 0 1 N N N -1.695 -1.154 225.792 -5.585 1.235 -0.711 H11 7UG 64 7UG H10 H28 H 0 1 N N N -2.849 -1.407 227.145 -4.615 0.082 -1.659 H10 7UG 65 7UG H14 H29 H 0 1 N N N -2.814 -3.837 227.050 -7.571 -0.268 -0.916 H14 7UG 66 7UG H15 H30 H 0 1 N N N -1.265 -4.745 227.110 -6.601 -1.420 -1.864 H15 7UG 67 7UG H30 H31 H 0 1 N N N -0.746 -3.735 223.697 -9.227 -3.492 -0.359 H30 7UG 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 7UG C26 C25 DOUB Y N 1 7UG C26 C27 SING Y N 2 7UG C25 C24 SING Y N 3 7UG C27 C21 DOUB Y N 4 7UG C24 C23 DOUB Y N 5 7UG O1 C12 DOUB N N 6 7UG C21 C23 SING Y N 7 7UG C21 C13 SING N N 8 7UG O2 C12 SING N N 9 7UG C12 C11 SING N N 10 7UG C13 N SING N N 11 7UG C2 C3 DOUB Y N 12 7UG C2 C1 SING Y N 13 7UG C3 C4 SING Y N 14 7UG C1 C DOUB Y N 15 7UG C11 C10 SING N N 16 7UG C4 C5 DOUB Y N 17 7UG C C5 SING Y N 18 7UG C O SING N N 19 7UG C9 C10 SING N N 20 7UG C9 C8 SING N N 21 7UG N C6 SING N N 22 7UG N C14 SING N N 23 7UG C5 C6 SING N N 24 7UG C7 O SING N N 25 7UG C7 C8 SING N N 26 7UG O3 C14 DOUB N N 27 7UG C14 C15 SING N N 28 7UG C15 C16 DOUB Y N 29 7UG C15 C17 SING Y N 30 7UG C16 C20 SING Y N 31 7UG C17 C18 DOUB Y N 32 7UG C20 C19 DOUB Y N 33 7UG C18 C19 SING Y N 34 7UG C19 C22 SING N N 35 7UG C22 C29 DOUB Y N 36 7UG C22 C28 SING Y N 37 7UG C29 S SING Y N 38 7UG C28 C30 DOUB Y N 39 7UG C30 S SING Y N 40 7UG C4 H3 SING N N 41 7UG C6 H5 SING N N 42 7UG C6 H4 SING N N 43 7UG C7 H6 SING N N 44 7UG C7 H7 SING N N 45 7UG C8 H9 SING N N 46 7UG C8 H8 SING N N 47 7UG C10 H12 SING N N 48 7UG C10 H13 SING N N 49 7UG C13 H16 SING N N 50 7UG C13 H17 SING N N 51 7UG C17 H19 SING N N 52 7UG C20 H21 SING N N 53 7UG C24 H23 SING N N 54 7UG C26 H25 SING N N 55 7UG C28 H27 SING N N 56 7UG C18 H20 SING N N 57 7UG C29 H28 SING N N 58 7UG C30 H29 SING N N 59 7UG C16 H18 SING N N 60 7UG C27 H26 SING N N 61 7UG C25 H24 SING N N 62 7UG C23 H22 SING N N 63 7UG C3 H2 SING N N 64 7UG C2 H1 SING N N 65 7UG C1 H SING N N 66 7UG C9 H11 SING N N 67 7UG C9 H10 SING N N 68 7UG C11 H14 SING N N 69 7UG C11 H15 SING N N 70 7UG 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 7UG SMILES ACDLabs 12.01 "c4c(CN(Cc1ccccc1)C(c3ccc(c2cscc2)cc3)=O)c(ccc4)OCCCCCC(=O)O" 7UG InChI InChI 1.03 "InChI=1S/C31H31NO4S/c33-30(34)13-5-2-8-19-36-29-12-7-6-11-27(29)22-32(21-24-9-3-1-4-10-24)31(35)26-16-14-25(15-17-26)28-18-20-37-23-28/h1,3-4,6-7,9-12,14-18,20,23H,2,5,8,13,19,21-22H2,(H,33,34)" 7UG InChIKey InChI 1.03 LCUAKWMXLAJBQD-UHFFFAOYSA-N 7UG SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4" 7UG SMILES CACTVS 3.385 "OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4" 7UG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccsc4" 7UG SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccsc4" # 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 7UG "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid" 7UG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[[(phenylmethyl)-(4-thiophen-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 7UG "Create component" 2016-12-06 RCSB 7UG "Initial release" 2017-03-22 RCSB #