data_AP3 # _chem_comp.id AP3 _chem_comp.name "2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 277.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AP3 _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 1BUL _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 AP3 C1 C1 C 0 1 N N N 20.902 19.071 8.505 -1.446 -0.497 2.254 C1 AP3 1 AP3 O1 O1 O 0 1 N N N 21.595 18.182 7.999 -1.700 0.147 3.244 O1 AP3 2 AP3 OXT OXT O 0 1 N Y N 21.084 19.541 9.827 -2.415 -1.193 1.640 OXT AP3 3 AP3 C2 C2 C 0 1 N N S 19.740 19.742 7.725 -0.041 -0.519 1.710 C2 AP3 4 AP3 C21 C21 C 0 1 N N N 19.957 21.279 7.491 0.860 0.349 2.589 C21 AP3 5 AP3 O22 O22 O 0 1 N N N 20.346 21.918 8.714 2.192 0.327 2.073 O22 AP3 6 AP3 C3 C3 C 0 1 N N R 18.395 19.440 8.445 -0.039 0.026 0.281 C3 AP3 7 AP3 S4 S4 S 0 1 N N N 16.958 19.471 7.271 1.628 -0.131 -0.498 S4 AP3 8 AP3 C5 C5 C 0 1 N N N 16.738 17.630 7.376 1.051 -0.330 -2.239 C5 AP3 9 AP3 C51 C51 C 0 1 N N N 16.505 17.081 5.933 1.788 -1.477 -2.934 C51 AP3 10 AP3 C52 C52 C 0 1 N N N 15.460 17.333 8.245 1.213 0.974 -3.022 C52 AP3 11 AP3 C6 C6 C 0 1 N N S 18.083 17.119 8.023 -0.441 -0.673 -2.039 C6 AP3 12 AP3 C8 C8 C 0 1 N N N 17.966 15.752 8.686 -1.270 0.437 -2.631 C8 AP3 13 AP3 O81 O81 O 0 1 N N N 18.065 15.726 9.931 -1.680 1.327 -1.924 O81 AP3 14 AP3 O82 O82 O 0 1 N N N 17.854 14.736 7.959 -1.553 0.437 -3.943 O82 AP3 15 AP3 N7 N7 N 0 1 N N N 18.441 18.111 9.032 -0.826 -0.848 -0.637 N7 AP3 16 AP3 C9 C9 C 0 1 N N N 18.672 21.937 6.987 0.858 -0.197 4.018 C9 AP3 17 AP3 C10 C10 C 0 1 N N N 21.058 21.492 6.461 0.337 1.787 2.592 C10 AP3 18 AP3 HXT HXT H 0 1 N N N 20.551 20.224 10.216 -3.317 -1.178 1.989 HXT AP3 19 AP3 H2 H2 H 0 1 N N N 19.712 19.300 6.701 0.330 -1.543 1.708 H2 AP3 20 AP3 HOM HOM H 0 1 N N N 20.477 22.848 8.572 2.483 -0.594 2.088 HOM AP3 21 AP3 H3 H3 H 0 1 N N N 18.258 20.229 9.220 -0.396 1.056 0.252 H3 AP3 22 AP3 H511 1H51 H 0 0 N N N 16.372 15.975 5.996 2.837 -1.209 -3.062 H511 AP3 23 AP3 H512 2H51 H 0 0 N N N 15.657 17.585 5.413 1.715 -2.377 -2.324 H512 AP3 24 AP3 H513 3H51 H 0 0 N N N 17.314 17.377 5.225 1.338 -1.660 -3.909 H513 AP3 25 AP3 H521 1H52 H 0 0 N N N 15.327 16.227 8.308 2.273 1.192 -3.149 H521 AP3 26 AP3 H522 2H52 H 0 0 N N N 15.501 17.818 9.248 0.743 0.871 -4.001 H522 AP3 27 AP3 H523 3H52 H 0 0 N N N 14.550 17.852 7.862 0.737 1.788 -2.475 H523 AP3 28 AP3 H6 H6 H 0 1 N N N 18.848 16.999 7.221 -0.662 -1.595 -2.578 H6 AP3 29 AP3 HO HO H 0 1 N N N 17.781 13.883 8.372 -2.085 1.150 -4.323 HO AP3 30 AP3 HN7 HN7 H 0 1 N N N 17.859 18.038 9.866 -1.789 -0.555 -0.562 HN7 AP3 31 AP3 H91 1H9 H 0 1 N N N 18.826 23.028 6.820 1.500 0.421 4.645 H91 AP3 32 AP3 H92 2H9 H 0 1 N N N 18.280 21.431 6.073 -0.158 -0.181 4.412 H92 AP3 33 AP3 H93 3H9 H 0 1 N N N 17.812 21.740 7.669 1.230 -1.221 4.016 H93 AP3 34 AP3 H101 1H10 H 0 0 N N N 21.212 22.583 6.294 -0.679 1.803 2.986 H101 AP3 35 AP3 H102 2H10 H 0 0 N N N 22.003 20.973 6.743 0.979 2.405 3.219 H102 AP3 36 AP3 H103 3H10 H 0 0 N N N 20.853 20.947 5.509 0.338 2.176 1.574 H103 AP3 37 # 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 AP3 C1 O1 DOUB N N 1 AP3 C1 OXT SING N N 2 AP3 C1 C2 SING N N 3 AP3 OXT HXT SING N N 4 AP3 C2 C21 SING N N 5 AP3 C2 C3 SING N N 6 AP3 C2 H2 SING N N 7 AP3 C21 O22 SING N N 8 AP3 C21 C9 SING N N 9 AP3 C21 C10 SING N N 10 AP3 O22 HOM SING N N 11 AP3 C3 S4 SING N N 12 AP3 C3 N7 SING N N 13 AP3 C3 H3 SING N N 14 AP3 S4 C5 SING N N 15 AP3 C5 C51 SING N N 16 AP3 C5 C52 SING N N 17 AP3 C5 C6 SING N N 18 AP3 C51 H511 SING N N 19 AP3 C51 H512 SING N N 20 AP3 C51 H513 SING N N 21 AP3 C52 H521 SING N N 22 AP3 C52 H522 SING N N 23 AP3 C52 H523 SING N N 24 AP3 C6 C8 SING N N 25 AP3 C6 N7 SING N N 26 AP3 C6 H6 SING N N 27 AP3 C8 O81 DOUB N N 28 AP3 C8 O82 SING N N 29 AP3 O82 HO SING N N 30 AP3 N7 HN7 SING N N 31 AP3 C9 H91 SING N N 32 AP3 C9 H92 SING N N 33 AP3 C9 H93 SING N N 34 AP3 C10 H101 SING N N 35 AP3 C10 H102 SING N N 36 AP3 C10 H103 SING N N 37 # 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 AP3 SMILES ACDLabs 10.04 "O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C" AP3 SMILES_CANONICAL CACTVS 3.341 "CC(C)(O)[C@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O" AP3 SMILES CACTVS 3.341 "CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1)C(O)=O" AP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@@H](N[C@H](S1)[C@H](C(=O)O)C(C)(C)O)C(=O)O)C" AP3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C" AP3 InChI InChI 1.03 "InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6+,7-/m1/s1" AP3 InChIKey InChI 1.03 MAATUKZAHQWKEG-DSYKOEDSSA-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 AP3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" AP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2-[(2S)-1,3-dihydroxy-3-methyl-1-oxo-butan-2-yl]-5,5-dimethyl-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 AP3 "Create component" 1999-07-08 RCSB AP3 "Modify descriptor" 2011-06-04 RCSB #