data_JE2 # _chem_comp.id JE2 _chem_comp.name "(4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H37 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "JE-2147; AG1776; KNI-764" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-18 _chem_comp.pdbx_modified_date 2020-05-27 _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 575.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JE2 _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 ? _chem_comp.pdbx_subcomponent_list "PF0 005 00B KNN" _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 JE2 C3 C3 C 0 1 Y N N 23.687 3.448 20.947 8.112 -0.477 -0.737 C1 PF0 1 JE2 C4 C4 C 0 1 Y N N 22.339 3.432 20.726 7.248 -0.709 -1.791 C2 PF0 2 JE2 C5 C5 C 0 1 Y N N 21.727 2.354 20.024 5.885 -0.602 -1.607 C3 PF0 3 JE2 C6 C6 C 0 1 Y N N 22.533 1.347 19.433 5.375 -0.260 -0.354 C4 PF0 4 JE2 C7 C7 C 0 1 Y N N 23.950 1.358 19.605 6.248 -0.031 0.710 C5 PF0 5 JE2 C1 C1 C 0 1 Y N N 24.500 2.399 20.424 7.615 -0.136 0.513 C6 PF0 6 JE2 C8 C8 C 0 1 N N N 24.899 0.374 18.930 5.706 0.334 2.068 C7 PF0 7 JE2 C9 C9 C 0 1 N N N 21.848 0.267 18.666 3.915 -0.144 -0.153 C8 PF0 8 JE2 O2 O2 O 0 1 N N N 25.856 2.446 20.562 8.469 0.091 1.546 O2 PF0 9 JE2 O10 O10 O 0 1 N N N 22.069 -0.990 18.943 3.477 0.263 0.905 O3 PF0 10 JE2 C22 C22 C 0 1 N N N 20.360 -1.785 14.942 -0.578 -1.322 -1.585 C 005 11 JE2 N11 N11 N 0 1 N N N 20.970 0.659 17.757 3.069 -0.489 -1.144 N 005 12 JE2 O23 O23 O 0 1 N N N 19.299 -1.864 14.288 -1.354 -0.920 -2.427 O 005 13 JE2 C20 C20 C 0 1 N N S 20.868 -0.504 15.603 0.900 -1.352 -1.875 CA 005 14 JE2 C14 C14 C 0 1 Y N N 18.148 0.637 18.212 1.791 2.005 -0.267 CD 005 15 JE2 C13 C13 C 0 1 N N N 18.686 0.194 16.874 1.176 1.055 -1.261 CG 005 16 JE2 C17 C17 C 0 1 Y N N 17.324 1.460 20.812 2.921 3.748 1.557 CH 005 17 JE2 C12 C12 C 0 1 N N S 20.173 -0.362 16.980 1.622 -0.374 -0.945 CB1 005 18 JE2 O21 O21 O 0 1 N N N 20.521 0.582 14.746 1.126 -0.971 -3.234 OB2 005 19 JE2 C15 C15 C 0 1 Y N N 18.094 2.032 18.521 3.022 2.578 -0.529 CE1 005 20 JE2 C19 C19 C 0 1 Y N N 17.797 -0.295 19.213 1.123 2.308 0.905 CE2 005 21 JE2 C16 C16 C 0 1 Y N N 17.677 2.408 19.838 3.586 3.449 0.383 CZ1 005 22 JE2 C18 C18 C 0 1 Y N N 17.375 0.104 20.472 1.690 3.176 1.819 CZ2 005 23 JE2 C31 C31 C 0 1 N N N 19.474 -4.746 15.483 -2.961 -0.315 -0.133 C 00B 24 JE2 N24 N24 N 0 1 N N N 21.105 -2.923 15.130 -1.039 -1.743 -0.390 N 00B 25 JE2 O32 O32 O 0 1 N N N 19.360 -4.502 16.721 -2.179 0.611 -0.106 O 00B 26 JE2 C30 C30 C 0 1 N N R 20.635 -4.226 14.610 -2.454 -1.732 -0.052 CA 00B 27 JE2 C27 C27 C 0 1 N N N 21.898 -5.137 14.596 -2.746 -2.289 1.360 CB 00B 28 JE2 C25 C25 C 0 1 N N N 22.390 -2.947 15.922 -0.144 -2.241 0.672 CD 00B 29 JE2 C28 C28 C 0 1 N N N 22.745 -4.760 13.379 -4.019 -3.137 1.369 CG1 00B 30 JE2 C29 C29 C 0 1 N N N 21.562 -6.638 14.515 -2.837 -1.156 2.384 CG2 00B 31 JE2 S26 S26 S 0 1 N N N 22.775 -4.705 16.144 -1.255 -3.330 1.657 SG3 00B 32 JE2 N33 N33 N 0 1 N N N 18.568 -5.561 14.791 -4.284 -0.078 -0.235 N1 KNN 33 JE2 C34 C34 C 0 1 N N N 17.426 -6.206 15.483 -4.777 1.300 -0.313 C1 KNN 34 JE2 C35 C35 C 0 1 Y N N 16.136 -5.981 14.682 -6.280 1.290 -0.420 C2 KNN 35 JE2 C36 C36 C 0 1 Y N N 15.480 -4.731 14.667 -7.052 1.115 0.712 C3 KNN 36 JE2 C37 C37 C 0 1 Y N N 14.267 -4.624 13.979 -8.431 1.106 0.614 C4 KNN 37 JE2 C38 C38 C 0 1 Y N N 13.736 -5.747 13.296 -9.038 1.273 -0.617 C5 KNN 38 JE2 C39 C39 C 0 1 Y N N 14.365 -6.959 13.309 -8.265 1.449 -1.750 C6 KNN 39 JE2 C40 C40 C 0 1 Y N N 15.577 -7.073 14.028 -6.886 1.462 -1.651 C7 KNN 40 JE2 C41 C41 C 0 1 N N N 16.013 -3.575 15.420 -6.391 0.933 2.055 C8 KNN 41 JE2 HC3 HC3 H 0 1 N N N 24.135 4.250 21.515 9.179 -0.562 -0.887 H36 PF0 42 JE2 HC4 HC4 H 0 1 N N N 21.730 4.247 21.088 7.641 -0.975 -2.761 H37 PF0 43 JE2 HC5 HC5 H 0 1 N N N 20.651 2.303 19.942 5.212 -0.784 -2.433 H38 PF0 44 JE2 HC81 HC81 H 0 0 N N N 25.055 -0.495 19.586 5.501 1.404 2.102 H32 PF0 45 JE2 HC82 HC82 H 0 0 N N N 24.463 0.040 17.977 4.784 -0.218 2.251 H33 PF0 46 JE2 HC83 HC83 H 0 0 N N N 25.864 0.867 18.739 6.439 0.079 2.832 H34 PF0 47 JE2 HO2 HO2 H 0 1 N N N 26.242 1.676 20.161 8.754 1.012 1.625 H23 PF0 48 JE2 H11 H11 H 0 1 N N N 20.834 1.634 17.584 3.418 -0.814 -1.989 HN 005 49 JE2 H20 H20 H 0 1 N N N 21.957 -0.520 15.757 1.283 -2.359 -1.711 HA 005 50 JE2 H131 H131 H 0 0 N N N 18.682 1.057 16.191 1.499 1.322 -2.267 HG 005 51 JE2 H132 H132 H 0 0 N N N 18.040 -0.606 16.483 0.089 1.118 -1.200 HGA 005 52 JE2 H17 H17 H 0 1 N N N 17.020 1.771 21.801 3.362 4.429 2.270 HH 005 53 JE2 H12 H12 H 0 1 N N N 20.129 -1.356 17.450 1.377 -0.611 0.090 HB1 005 54 JE2 H21 H21 H 0 1 N N N 19.883 0.289 14.105 0.810 -0.084 -3.452 HOB2 005 55 JE2 H15 H15 H 0 1 N N N 18.359 2.777 17.785 3.542 2.344 -1.446 HE1 005 56 JE2 H19 H19 H 0 1 N N N 17.859 -1.350 18.991 0.160 1.863 1.107 HE2 005 57 JE2 H16 H16 H 0 1 N N N 17.632 3.457 20.091 4.548 3.897 0.179 HZ1 005 58 JE2 H18 H18 H 0 1 N N N 17.083 -0.640 21.198 1.170 3.409 2.736 HZ2 005 59 JE2 H30 H30 H 0 1 N N N 20.214 -4.180 13.595 -2.993 -2.336 -0.782 HA 00B 60 JE2 H251 H251 H 0 0 N N N 23.197 -2.433 15.379 0.680 -2.814 0.247 HD 00B 61 JE2 H252 H252 H 0 0 N N N 22.263 -2.446 16.893 0.230 -1.418 1.281 HDA 00B 62 JE2 H281 H281 H 0 0 N N N 22.204 -5.026 12.459 -4.136 -3.607 2.345 HG1 00B 63 JE2 H282 H282 H 0 0 N N N 22.940 -3.678 13.390 -4.881 -2.501 1.166 HG1A 00B 64 JE2 H283 H283 H 0 0 N N N 23.700 -5.305 13.414 -3.947 -3.908 0.601 HG1B 00B 65 JE2 H291 H291 H 0 0 N N N 21.038 -6.846 13.571 -1.939 -0.540 2.327 HG2 00B 66 JE2 H292 H292 H 0 0 N N N 22.492 -7.224 14.555 -3.712 -0.542 2.170 HG2A 00B 67 JE2 H293 H293 H 0 0 N N N 20.917 -6.915 15.361 -2.926 -1.577 3.386 HG2B 00B 68 JE2 H33 H33 H 0 1 N N N 18.694 -5.711 13.810 -4.910 -0.819 -0.256 H1 KNN 69 JE2 H341 H341 H 0 0 N N N 17.616 -7.286 15.571 -4.480 1.844 0.583 H2 KNN 70 JE2 H342 H342 H 0 0 N N N 17.313 -5.768 16.486 -4.353 1.788 -1.191 H3 KNN 71 JE2 H37 H37 H 0 1 N N N 13.734 -3.685 13.968 -9.035 0.969 1.499 H4 KNN 72 JE2 H38 H38 H 0 1 N N N 12.810 -5.641 12.751 -10.115 1.265 -0.693 H5 KNN 73 JE2 H39 H39 H 0 1 N N N 13.948 -7.806 12.785 -8.739 1.579 -2.711 H6 KNN 74 JE2 H40 H40 H 0 1 N N N 16.079 -8.028 14.070 -6.283 1.603 -2.535 H7 KNN 75 JE2 H411 H411 H 0 0 N N N 16.678 -2.988 14.769 -6.248 1.907 2.524 H8 KNN 76 JE2 H412 H412 H 0 0 N N N 15.179 -2.942 15.759 -7.023 0.313 2.690 H9 KNN 77 JE2 H413 H413 H 0 0 N N N 16.578 -3.935 16.292 -5.424 0.449 1.920 H10 KNN 78 # 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 JE2 C1 O2 SING N N 1 JE2 C1 C3 DOUB Y N 2 JE2 C1 C7 SING Y N 3 JE2 O2 HO2 SING N N 4 JE2 C3 C4 SING Y N 5 JE2 C3 HC3 SING N N 6 JE2 C4 C5 DOUB Y N 7 JE2 C4 HC4 SING N N 8 JE2 C5 C6 SING Y N 9 JE2 C5 HC5 SING N N 10 JE2 C6 C7 DOUB Y N 11 JE2 C6 C9 SING N N 12 JE2 C7 C8 SING N N 13 JE2 C8 HC81 SING N N 14 JE2 C8 HC82 SING N N 15 JE2 C8 HC83 SING N N 16 JE2 C9 O10 DOUB N N 17 JE2 C9 N11 SING N N 18 JE2 N11 C12 SING N N 19 JE2 N11 H11 SING N N 20 JE2 C12 C13 SING N N 21 JE2 C12 C20 SING N N 22 JE2 C12 H12 SING N N 23 JE2 C13 C14 SING N N 24 JE2 C13 H131 SING N N 25 JE2 C13 H132 SING N N 26 JE2 C14 C15 DOUB Y N 27 JE2 C14 C19 SING Y N 28 JE2 C15 C16 SING Y N 29 JE2 C15 H15 SING N N 30 JE2 C16 C17 DOUB Y N 31 JE2 C16 H16 SING N N 32 JE2 C17 C18 SING Y N 33 JE2 C17 H17 SING N N 34 JE2 C18 C19 DOUB Y N 35 JE2 C18 H18 SING N N 36 JE2 C19 H19 SING N N 37 JE2 C20 O21 SING N N 38 JE2 C20 C22 SING N N 39 JE2 C20 H20 SING N N 40 JE2 O21 H21 SING N N 41 JE2 C22 O23 DOUB N N 42 JE2 C22 N24 SING N N 43 JE2 N24 C25 SING N N 44 JE2 N24 C30 SING N N 45 JE2 C25 S26 SING N N 46 JE2 C25 H251 SING N N 47 JE2 C25 H252 SING N N 48 JE2 S26 C27 SING N N 49 JE2 C27 C28 SING N N 50 JE2 C27 C29 SING N N 51 JE2 C27 C30 SING N N 52 JE2 C28 H281 SING N N 53 JE2 C28 H282 SING N N 54 JE2 C28 H283 SING N N 55 JE2 C29 H291 SING N N 56 JE2 C29 H292 SING N N 57 JE2 C29 H293 SING N N 58 JE2 C30 C31 SING N N 59 JE2 C30 H30 SING N N 60 JE2 C31 O32 DOUB N N 61 JE2 C31 N33 SING N N 62 JE2 N33 C34 SING N N 63 JE2 N33 H33 SING N N 64 JE2 C34 C35 SING N N 65 JE2 C34 H341 SING N N 66 JE2 C34 H342 SING N N 67 JE2 C35 C36 DOUB Y N 68 JE2 C35 C40 SING Y N 69 JE2 C36 C37 SING Y N 70 JE2 C36 C41 SING N N 71 JE2 C37 C38 DOUB Y N 72 JE2 C37 H37 SING N N 73 JE2 C38 C39 SING Y N 74 JE2 C38 H38 SING N N 75 JE2 C39 C40 DOUB Y N 76 JE2 C39 H39 SING N N 77 JE2 C40 H40 SING N N 78 JE2 C41 H411 SING N N 79 JE2 C41 H412 SING N N 80 JE2 C41 H413 SING N N 81 # 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 JE2 SMILES ACDLabs 12.01 "O=C(NCc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C" JE2 SMILES_CANONICAL CACTVS 3.370 "Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C" JE2 SMILES CACTVS 3.370 "Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(=O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C" JE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C" JE2 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C" JE2 InChI InChI 1.03 "InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1" JE2 InChIKey InChI 1.03 CUFQBQOBLVLKRF-RZDMPUFOSA-N # 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 JE2 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide" JE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JE2 "Create component" 2002-02-18 RCSB JE2 "Other modification" 2010-11-11 RCSB JE2 "Modify descriptor" 2011-06-04 RCSB JE2 "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 JE2 JE-2147 ? ? 2 JE2 AG1776 ? ? 3 JE2 KNI-764 ? ? #