data_G23 # _chem_comp.id G23 _chem_comp.name "(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GR123976 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 441.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G23 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HTE _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 G23 C1 C1 C 0 1 N N S 10.192 24.988 3.744 -2.842 0.781 -0.026 C1 G23 1 G23 C2 C2 C 0 1 N N R 7.808 25.274 3.400 -0.590 -0.160 -0.314 C2 G23 2 G23 C3 C3 C 0 1 N N R 7.178 26.671 3.520 0.884 0.176 -0.079 C3 G23 3 G23 C4 C4 C 0 1 N N N 5.886 26.648 2.695 1.428 0.913 -1.275 C4 G23 4 G23 C5 C5 C 0 1 N N N 10.007 22.662 2.535 -3.945 -1.474 0.311 C5 G23 5 G23 C6 C6 C 0 1 N N N 11.102 24.461 1.386 -3.619 0.068 2.277 C6 G23 6 G23 C7 C7 C 0 1 N N N 11.100 24.573 4.893 -3.549 0.471 -1.321 C7 G23 7 G23 C8 C8 C 0 1 N N N 10.020 24.159 2.470 -3.048 -0.406 0.939 C8 G23 8 G23 C9 C9 C 0 1 N N N 4.971 27.321 0.551 1.946 1.044 -3.653 C9 G23 9 G23 C10 C10 C 0 1 N N N 7.540 28.051 5.724 1.177 0.454 2.323 C10 G23 10 G23 C11 C11 C 0 1 N N N 7.105 27.809 7.144 1.305 1.322 3.549 C11 G23 11 G23 C12 C12 C 0 1 Y N N 9.104 26.649 8.098 2.753 0.086 5.174 C12 G23 12 G23 C13 C13 C 0 1 Y N N 8.367 27.826 7.964 1.484 0.451 4.765 C13 G23 13 G23 C14 C14 C 0 1 Y N N 8.783 28.940 8.613 0.378 0.020 5.475 C14 G23 14 G23 C15 C15 C 0 1 Y N N 9.931 28.934 9.377 0.542 -0.782 6.589 C15 G23 15 G23 C16 C16 C 0 1 Y N N 10.683 27.830 9.478 1.811 -1.147 6.997 C16 G23 16 G23 C17 C17 C 0 1 Y N N 10.237 26.655 8.822 2.917 -0.712 6.290 C17 G23 17 G23 C18 C18 C 0 1 Y N N 7.498 27.767 -2.225 2.728 -1.475 -6.353 C18 G23 18 G23 C19 C19 C 0 1 Y N N 6.810 28.413 -3.214 1.583 -1.415 -7.126 C19 G23 19 G23 C20 C20 C 0 1 Y N N 5.502 28.716 -2.981 0.556 -0.559 -6.775 C20 G23 20 G23 C21 C21 C 0 1 Y N N 4.924 28.368 -1.785 0.674 0.236 -5.651 C21 G23 21 G23 C22 C22 C 0 1 Y N N 5.569 27.717 -0.801 1.818 0.176 -4.878 C22 G23 22 G23 C23 C23 C 0 1 Y N N 6.915 27.416 -1.056 2.847 -0.676 -5.232 C23 G23 23 G23 N1 N1 N 0 1 N N N 8.881 25.171 4.336 -1.436 1.070 -0.319 N1 G23 24 G23 N2 N2 N 0 1 N N N 7.060 27.032 4.926 1.008 1.020 1.112 N2 G23 25 G23 N3 N3 N 0 1 N N N 6.024 27.238 1.507 1.417 0.327 -2.489 N3 G23 26 G23 O1 O1 O 0 1 N N N 4.875 26.097 3.041 1.875 2.032 -1.146 O1 G23 27 G23 O2 O2 O 0 1 N N N 8.243 29.015 5.480 1.226 -0.752 2.428 O2 G23 28 G23 O3 O3 O 0 1 N N N 10.883 23.529 5.486 -2.936 -0.010 -2.244 O3 G23 29 G23 O4 O4 O 0 1 N N N 11.975 25.332 5.323 -4.860 0.730 -1.448 O4 G23 30 G23 S1 S1 S 0 1 N N N 8.458 24.895 1.772 -1.324 -1.028 1.142 S1 G23 31 G23 H1 H1 H 0 1 N N N 10.729 25.868 3.321 -3.296 1.670 0.411 H1 G23 32 G23 H2 H2 H 0 1 N N N 6.988 24.546 3.602 -0.721 -0.737 -1.229 H2 G23 33 G23 H3 H3 H 0 1 N N N 7.802 27.491 3.095 1.447 -0.745 0.067 H3 G23 34 G23 H51 1H5 H 0 1 N N N 9.881 22.057 1.606 -4.029 -2.323 0.990 H51 G23 35 G23 H52 2H5 H 0 1 N N N 10.938 22.325 3.048 -4.935 -1.056 0.129 H52 G23 36 G23 H53 3H5 H 0 1 N N N 9.223 22.350 3.263 -3.511 -1.804 -0.631 H53 G23 37 G23 H61 1H6 H 0 1 N N N 10.976 23.856 0.457 -3.703 -0.778 2.957 H61 G23 38 G23 H62 2H6 H 0 1 N N N 11.131 25.550 1.148 -2.957 0.818 2.709 H62 G23 39 G23 H63 3H6 H 0 1 N N N 12.127 24.335 1.804 -4.606 0.503 2.116 H63 G23 40 G23 H91 1H9 H 0 1 N N N 4.153 28.007 0.874 1.382 1.965 -3.799 H91 G23 41 G23 H92 2H9 H 0 1 N N N 4.370 26.383 0.494 2.996 1.283 -3.485 H92 G23 42 G23 H111 1H11 H 0 0 N N N 6.329 28.525 7.502 2.169 1.977 3.441 H111 G23 43 G23 H112 2H11 H 0 0 N N N 6.499 26.881 7.274 0.404 1.925 3.663 H112 G23 44 G23 H12 H12 H 0 1 N N N 8.787 25.703 7.626 3.616 0.426 4.621 H12 G23 45 G23 H14 H14 H 0 1 N N N 8.181 29.859 8.518 -0.612 0.306 5.156 H14 G23 46 G23 H15 H15 H 0 1 N N N 10.256 29.836 9.921 -0.321 -1.122 7.141 H15 G23 47 G23 H16 H16 H 0 1 N N N 11.614 27.885 10.066 1.939 -1.772 7.868 H16 G23 48 G23 H17 H17 H 0 1 N N N 10.795 25.705 8.877 3.908 -0.998 6.609 H17 G23 49 G23 H18 H18 H 0 1 N N N 8.562 27.520 -2.375 3.530 -2.144 -6.627 H18 G23 50 G23 H19 H19 H 0 1 N N N 7.294 28.680 -4.168 1.491 -2.038 -8.004 H19 G23 51 G23 H20 H20 H 0 1 N N N 4.915 29.239 -3.754 -0.337 -0.512 -7.379 H20 G23 52 G23 H21 H21 H 0 1 N N N 3.868 28.629 -1.602 -0.128 0.905 -5.377 H21 G23 53 G23 H23 H23 H 0 1 N N N 7.535 26.886 -0.313 3.741 -0.723 -4.628 H23 G23 54 G23 HN1 HN1 H 0 1 N N N 8.884 25.978 4.958 -1.405 1.439 -1.258 HN1 G23 55 G23 HN2 HN2 H 0 1 N N N 6.493 26.408 5.501 0.969 1.985 1.028 HN2 G23 56 G23 HN3 HN3 H 0 1 N N N 6.947 27.631 1.327 1.059 -0.567 -2.593 HN3 G23 57 G23 HO4 HO4 H 0 1 N N N 12.541 25.073 6.040 -5.314 0.531 -2.279 HO4 G23 58 # # 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 G23 C1 C7 SING N N 1 G23 C1 C8 SING N N 2 G23 C1 N1 SING N N 3 G23 C1 H1 SING N N 4 G23 C2 C3 SING N N 5 G23 C2 N1 SING N N 6 G23 C2 S1 SING N N 7 G23 C2 H2 SING N N 8 G23 C3 C4 SING N N 9 G23 C3 N2 SING N N 10 G23 C3 H3 SING N N 11 G23 C4 N3 SING N N 12 G23 C4 O1 DOUB N N 13 G23 C5 C8 SING N N 14 G23 C5 H51 SING N N 15 G23 C5 H52 SING N N 16 G23 C5 H53 SING N N 17 G23 C6 C8 SING N N 18 G23 C6 H61 SING N N 19 G23 C6 H62 SING N N 20 G23 C6 H63 SING N N 21 G23 C7 O3 DOUB N N 22 G23 C7 O4 SING N N 23 G23 C8 S1 SING N N 24 G23 C9 C22 SING N N 25 G23 C9 N3 SING N N 26 G23 C9 H91 SING N N 27 G23 C9 H92 SING N N 28 G23 C10 C11 SING N N 29 G23 C10 N2 SING N N 30 G23 C10 O2 DOUB N N 31 G23 C11 C13 SING N N 32 G23 C11 H111 SING N N 33 G23 C11 H112 SING N N 34 G23 C12 C13 DOUB Y N 35 G23 C12 C17 SING Y N 36 G23 C12 H12 SING N N 37 G23 C13 C14 SING Y N 38 G23 C14 C15 DOUB Y N 39 G23 C14 H14 SING N N 40 G23 C15 C16 SING Y N 41 G23 C15 H15 SING N N 42 G23 C16 C17 DOUB Y N 43 G23 C16 H16 SING N N 44 G23 C17 H17 SING N N 45 G23 C18 C19 DOUB Y N 46 G23 C18 C23 SING Y N 47 G23 C18 H18 SING N N 48 G23 C19 C20 SING Y N 49 G23 C19 H19 SING N N 50 G23 C20 C21 DOUB Y N 51 G23 C20 H20 SING N N 52 G23 C21 C22 SING Y N 53 G23 C21 H21 SING N N 54 G23 C22 C23 DOUB Y N 55 G23 C23 H23 SING N N 56 G23 N1 HN1 SING N N 57 G23 N2 HN2 SING N N 58 G23 N3 HN3 SING N N 59 G23 O4 HO4 SING N N 60 # # 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 G23 SMILES ACDLabs 10.04 "O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)O)(C)C)Cc3ccccc3" G23 SMILES_CANONICAL CACTVS 3.341 "CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc3ccccc3" G23 SMILES CACTVS 3.341 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C(=O)NCc3ccccc3" G23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)O)C" G23 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)O)C" G23 InChI InChI 1.03 "InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1" G23 InChIKey InChI 1.03 UDMBRVGTYILYDX-SVFBPWRDSA-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 G23 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" G23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-(2-phenylethanoylamino)-2-(phenylmethylamino)ethyl]-1,3-thiazolidine-4-carboxylic 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 G23 "Create component" 1999-07-08 RCSB G23 "Modify descriptor" 2011-06-04 RCSB G23 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G23 _pdbx_chem_comp_synonyms.name GR123976 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##