data_J35 # _chem_comp.id J35 _chem_comp.name "(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F3 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-24 _chem_comp.pdbx_modified_date 2012-08-24 _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 423.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J35 _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 3VJH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 J35 O2 O2 O 0 1 N N N -20.055 18.635 -20.462 5.533 1.475 0.159 O2 J35 1 J35 C19 C19 C 0 1 N N N -18.960 18.827 -19.883 6.174 0.319 0.391 C19 J35 2 J35 O3 O3 O 0 1 N N N -17.924 19.009 -20.565 7.322 0.330 0.769 O3 J35 3 J35 C20 C20 C 0 1 N N S -18.878 18.865 -18.360 5.464 -0.993 0.180 C20 J35 4 J35 C21 C21 C 0 1 N N N -20.064 19.607 -17.739 6.412 -2.146 0.513 C21 J35 5 J35 C18 C18 C 0 1 N N N -19.926 21.116 -17.848 7.576 -2.152 -0.480 C18 J35 6 J35 C22 C22 C 0 1 N N N -21.267 21.738 -18.148 8.525 -3.306 -0.146 C22 J35 7 J35 C17 C17 C 0 1 N N N -18.824 17.470 -17.708 4.237 -1.061 1.092 C17 J35 8 J35 C15 C15 C 0 1 Y N N -17.944 17.485 -16.465 3.247 -0.001 0.683 C15 J35 9 J35 C14 C14 C 0 1 Y N N -16.587 17.687 -16.658 3.315 1.260 1.245 C14 J35 10 J35 C13 C13 C 0 1 Y N N -15.707 17.716 -15.585 2.409 2.234 0.872 C13 J35 11 J35 C11 C11 C 0 1 Y N N -16.171 17.533 -14.289 1.431 1.946 -0.068 C11 J35 12 J35 O4 O4 O 0 1 N N N -15.270 17.562 -13.245 0.538 2.902 -0.437 O4 J35 13 J35 C8 C8 C 0 1 N N N -14.030 16.846 -13.308 0.666 4.183 0.184 C8 J35 14 J35 C12 C12 C 0 1 Y N N -18.424 17.301 -15.159 2.276 -0.289 -0.258 C12 J35 15 J35 C10 C10 C 0 1 Y N N -17.532 17.326 -14.069 1.365 0.679 -0.631 C10 J35 16 J35 C9 C9 C 0 1 N N N -18.016 17.137 -12.642 0.303 0.362 -1.652 C9 J35 17 J35 N1 N1 N 0 1 N N N -17.643 18.307 -11.848 -0.989 0.202 -0.980 N1 J35 18 J35 C4 C4 C 0 1 N N N -16.796 18.460 -10.822 -2.092 -0.087 -1.699 C4 J35 19 J35 O1 O1 O 0 1 N N N -16.147 17.540 -10.353 -2.014 -0.215 -2.905 O1 J35 20 J35 C1 C1 C 0 1 Y N N -16.629 19.837 -10.242 -3.395 -0.249 -1.020 C1 J35 21 J35 C3 C3 C 0 1 Y N N -15.424 20.515 -10.426 -3.488 -0.098 0.364 C3 J35 22 J35 C5 C5 C 0 1 Y N N -15.249 21.795 -9.907 -4.707 -0.251 0.991 C5 J35 23 J35 C2 C2 C 0 1 Y N N -17.663 20.449 -9.538 -4.539 -0.549 -1.762 C2 J35 24 J35 C7 C7 C 0 1 Y N N -17.489 21.732 -9.020 -5.752 -0.698 -1.122 C7 J35 25 J35 C6 C6 C 0 1 Y N N -16.281 22.411 -9.201 -5.837 -0.553 0.251 C6 J35 26 J35 C16 C16 C 0 1 N N N -16.071 23.796 -8.648 -7.165 -0.718 0.942 C16 J35 27 J35 F1 F1 F 0 1 N N N -14.905 23.837 -8.025 -7.818 0.518 1.000 F1 J35 28 J35 F3 F3 F 0 1 N N N -17.043 24.134 -7.810 -7.952 -1.629 0.229 F3 J35 29 J35 F2 F2 F 0 1 N N N -16.047 24.661 -9.645 -6.959 -1.197 2.241 F2 J35 30 J35 H1 H1 H 0 1 N N N -19.925 18.658 -21.403 6.030 2.291 0.308 H1 J35 31 J35 H2 H2 H 0 1 N N N -17.959 19.402 -18.082 5.148 -1.071 -0.860 H2 J35 32 J35 H3 H3 H 0 1 N N N -20.984 19.298 -18.257 6.798 -2.019 1.525 H3 J35 33 J35 H4 H4 H 0 1 N N N -20.133 19.335 -16.675 5.872 -3.091 0.446 H4 J35 34 J35 H5 H5 H 0 1 N N N -19.222 21.360 -18.658 7.191 -2.280 -1.491 H5 J35 35 J35 H6 H6 H 0 1 N N N -19.544 21.516 -16.897 8.116 -1.208 -0.413 H6 J35 36 J35 H7 H7 H 0 1 N N N -21.156 22.830 -18.225 8.910 -3.178 0.865 H7 J35 37 J35 H8 H8 H 0 1 N N N -21.651 21.341 -19.099 7.985 -4.251 -0.213 H8 J35 38 J35 H9 H9 H 0 1 N N N -21.972 21.497 -17.339 9.354 -3.310 -0.854 H9 J35 39 J35 H10 H10 H 0 1 N N N -19.842 17.165 -17.425 3.774 -2.044 1.005 H10 J35 40 J35 H11 H11 H 0 1 N N N -18.414 16.750 -18.431 4.543 -0.894 2.125 H11 J35 41 J35 H12 H12 H 0 1 N N N -16.208 17.824 -17.660 4.077 1.484 1.977 H12 J35 42 J35 H13 H13 H 0 1 N N N -14.654 17.882 -15.759 2.462 3.219 1.312 H13 J35 43 J35 H14 H14 H 0 1 N N N -13.467 17.005 -12.377 0.552 4.077 1.263 H14 J35 44 J35 H15 H15 H 0 1 N N N -14.233 15.772 -13.435 1.649 4.598 -0.039 H15 J35 45 J35 H16 H16 H 0 1 N N N -13.439 17.211 -14.161 -0.105 4.851 -0.199 H16 J35 46 J35 H17 H17 H 0 1 N N N -19.478 17.140 -14.990 2.228 -1.274 -0.699 H17 J35 47 J35 H18 H18 H 0 1 N N N -19.110 17.023 -12.637 0.238 1.177 -2.374 H18 J35 48 J35 H19 H19 H 0 1 N N N -17.551 16.237 -12.212 0.561 -0.562 -2.169 H19 J35 49 J35 H20 H20 H 0 1 N N N -18.107 19.150 -12.122 -1.050 0.303 -0.017 H20 J35 50 J35 H21 H21 H 0 1 N N N -14.622 20.044 -10.975 -2.608 0.138 0.943 H21 J35 51 J35 H22 H22 H 0 1 N N N -14.312 22.312 -10.052 -4.781 -0.134 2.062 H22 J35 52 J35 H23 H23 H 0 1 N N N -18.599 19.930 -9.393 -4.474 -0.662 -2.834 H23 J35 53 J35 H24 H24 H 0 1 N N N -18.293 22.204 -8.475 -6.638 -0.930 -1.695 H24 J35 54 # 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 J35 O3 C19 DOUB N N 1 J35 O2 C19 SING N N 2 J35 C19 C20 SING N N 3 J35 C20 C21 SING N N 4 J35 C20 C17 SING N N 5 J35 C22 C18 SING N N 6 J35 C18 C21 SING N N 7 J35 C17 C15 SING N N 8 J35 C14 C15 DOUB Y N 9 J35 C14 C13 SING Y N 10 J35 C15 C12 SING Y N 11 J35 C13 C11 DOUB Y N 12 J35 C12 C10 DOUB Y N 13 J35 C11 C10 SING Y N 14 J35 C11 O4 SING N N 15 J35 C10 C9 SING N N 16 J35 C8 O4 SING N N 17 J35 C9 N1 SING N N 18 J35 N1 C4 SING N N 19 J35 C4 O1 DOUB N N 20 J35 C4 C1 SING N N 21 J35 C3 C1 DOUB Y N 22 J35 C3 C5 SING Y N 23 J35 C1 C2 SING Y N 24 J35 C5 C6 DOUB Y N 25 J35 F2 C16 SING N N 26 J35 C2 C7 DOUB Y N 27 J35 C6 C7 SING Y N 28 J35 C6 C16 SING N N 29 J35 C16 F1 SING N N 30 J35 C16 F3 SING N N 31 J35 O2 H1 SING N N 32 J35 C20 H2 SING N N 33 J35 C21 H3 SING N N 34 J35 C21 H4 SING N N 35 J35 C18 H5 SING N N 36 J35 C18 H6 SING N N 37 J35 C22 H7 SING N N 38 J35 C22 H8 SING N N 39 J35 C22 H9 SING N N 40 J35 C17 H10 SING N N 41 J35 C17 H11 SING N N 42 J35 C14 H12 SING N N 43 J35 C13 H13 SING N N 44 J35 C8 H14 SING N N 45 J35 C8 H15 SING N N 46 J35 C8 H16 SING N N 47 J35 C12 H17 SING N N 48 J35 C9 H18 SING N N 49 J35 C9 H19 SING N N 50 J35 N1 H20 SING N N 51 J35 C3 H21 SING N N 52 J35 C5 H22 SING N N 53 J35 C2 H23 SING N N 54 J35 C7 H24 SING N N 55 # 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 J35 SMILES ACDLabs 12.01 "FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CCC" J35 InChI InChI 1.03 "InChI=1S/C22H24F3NO4/c1-3-4-16(21(28)29)11-14-5-10-19(30-2)17(12-14)13-26-20(27)15-6-8-18(9-7-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1" J35 InChIKey InChI 1.03 BEXZWJKLLDXOCX-INIZCTEOSA-N J35 SMILES_CANONICAL CACTVS 3.370 "CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O" J35 SMILES CACTVS 3.370 "CCC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O" J35 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O" J35 SMILES "OpenEye OEToolkits" 1.7.6 "CCCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=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 J35 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid" J35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]pentanoic 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 J35 "Create component" 2012-07-24 PDBJ J35 "Initial release" 2012-08-24 RCSB #