data_U1K # _chem_comp.id U1K _chem_comp.name "(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms THIO-ATPA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-08-05 _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 244.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U1K _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 2AIX _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 U1K O1 O1 O 0 1 N N N -0.643 42.024 14.425 3.327 1.724 -0.003 O1 U1K 1 U1K C2 C2 C 0 1 N N N -1.415 41.349 15.164 3.153 0.395 -0.073 C2 U1K 2 U1K O3 O3 O 0 1 N N N -2.234 41.835 15.971 4.076 -0.349 0.165 O3 U1K 3 U1K C4 C4 C 0 1 N N S -1.378 39.835 15.082 1.808 -0.171 -0.449 C4 U1K 4 U1K C5 C5 C 0 1 N N N -1.040 39.154 16.430 0.888 -0.153 0.773 C5 U1K 5 U1K C6 C6 C 0 1 Y N N -1.111 37.625 16.394 -0.497 -0.584 0.366 C6 U1K 6 U1K C7 C7 C 0 1 Y N N -0.189 36.605 16.366 -1.465 0.319 0.054 C7 U1K 7 U1K S8 S8 S 0 1 Y N N -1.061 35.067 16.342 -2.811 -0.704 -0.326 S8 U1K 8 U1K N9 N9 N 0 1 Y N N -2.592 35.771 16.374 -2.078 -2.225 -0.062 N9 U1K 9 U1K C10 C10 C 0 1 Y N N -2.481 37.105 16.400 -0.854 -1.917 0.300 C10 U1K 10 U1K O11 O11 O -1 1 N N N -3.501 37.862 16.430 0.045 -2.892 0.599 O11 U1K 11 U1K C12 C12 C 0 1 N N N 1.354 36.516 16.365 -1.385 1.823 0.036 C12 U1K 12 U1K C13 C13 C 0 1 N N N 1.860 35.144 15.925 -0.204 2.261 -0.834 C13 U1K 13 U1K C14 C14 C 0 1 N N N 1.841 36.783 17.784 -1.186 2.340 1.462 C14 U1K 14 U1K C15 C15 C 0 1 N N N 1.972 37.548 15.428 -2.682 2.397 -0.538 C15 U1K 15 U1K N16 N16 N 1 1 N N N -0.347 39.428 14.071 1.971 -1.553 -0.919 N16 U1K 16 U1K HO1 HO1 H 0 1 N N N -0.019 41.654 13.810 4.190 2.086 0.238 HO1 U1K 17 U1K H4 H4 H 0 1 N N N -2.401 39.501 14.790 1.369 0.434 -1.243 H4 U1K 18 U1K H51 1H5 H 0 1 N N N -0.042 39.490 16.798 0.848 0.856 1.184 H51 U1K 19 U1K H52 2H5 H 0 1 N N N -1.687 39.556 17.243 1.274 -0.838 1.528 H52 U1K 20 U1K H131 1H13 H 0 0 N N N 2.973 35.079 15.924 0.729 1.968 -0.353 H131 U1K 21 U1K H132 2H13 H 0 0 N N N 1.411 34.333 16.545 -0.276 1.783 -1.811 H132 U1K 22 U1K H133 3H13 H 0 0 N N N 1.441 34.861 14.931 -0.226 3.344 -0.957 H133 U1K 23 U1K H141 1H14 H 0 0 N N N 2.954 36.718 17.783 -1.238 3.429 1.465 H141 U1K 24 U1K H142 2H14 H 0 0 N N N 1.464 37.748 18.194 -1.968 1.938 2.107 H142 U1K 25 U1K H143 3H14 H 0 0 N N N 1.370 36.107 18.536 -0.211 2.022 1.832 H143 U1K 26 U1K H151 1H15 H 0 0 N N N 3.085 37.483 15.427 -2.823 2.028 -1.554 H151 U1K 27 U1K H152 2H15 H 0 0 N N N 1.557 37.462 14.396 -3.522 2.085 0.081 H152 U1K 28 U1K H153 3H15 H 0 0 N N N 1.622 38.579 15.669 -2.624 3.485 -0.551 H153 U1K 29 U1K H161 1H16 H 0 0 N N N -0.322 38.409 14.015 1.070 -1.931 -1.171 H161 U1K 30 U1K H162 2H16 H 0 0 N N N -0.501 39.863 13.161 2.578 -1.564 -1.726 H162 U1K 31 U1K H163 3H16 H 0 0 N N N 0.569 39.829 14.267 2.378 -2.112 -0.185 H163 U1K 32 # # 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 U1K O1 C2 SING N N 1 U1K O1 HO1 SING N N 2 U1K C2 O3 DOUB N N 3 U1K C2 C4 SING N N 4 U1K C4 C5 SING N N 5 U1K C4 N16 SING N N 6 U1K C4 H4 SING N N 7 U1K C5 C6 SING N N 8 U1K C5 H51 SING N N 9 U1K C5 H52 SING N N 10 U1K C6 C7 DOUB Y N 11 U1K C6 C10 SING Y N 12 U1K C7 S8 SING Y N 13 U1K C7 C12 SING N N 14 U1K S8 N9 SING Y N 15 U1K N9 C10 DOUB Y N 16 U1K C10 O11 SING N N 17 U1K C12 C13 SING N N 18 U1K C12 C14 SING N N 19 U1K C12 C15 SING N N 20 U1K C13 H131 SING N N 21 U1K C13 H132 SING N N 22 U1K C13 H133 SING N N 23 U1K C14 H141 SING N N 24 U1K C14 H142 SING N N 25 U1K C14 H143 SING N N 26 U1K C15 H151 SING N N 27 U1K C15 H152 SING N N 28 U1K C15 H153 SING N N 29 U1K N16 H161 SING N N 30 U1K N16 H162 SING N N 31 U1K N16 H163 SING N N 32 # # 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 U1K SMILES ACDLabs 10.04 "[O-]c1nsc(c1CC(C(=O)O)[NH3+])C(C)(C)C" U1K SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1snc([O-])c1C[C@H]([NH3+])C(O)=O" U1K SMILES CACTVS 3.341 "CC(C)(C)c1snc([O-])c1C[CH]([NH3+])C(O)=O" U1K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1c(c(ns1)[O-])C[C@@H](C(=O)O)[NH3+]" U1K SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1c(c(ns1)[O-])CC(C(=O)O)[NH3+]" U1K InChI InChI 1.03 "InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1" U1K InChIKey InChI 1.03 FHWOAQCPEFTDOQ-LURJTMIESA-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 U1K "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate" U1K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2S)-2-azaniumyl-3-hydroxy-3-oxo-propyl]-5-tert-butyl-1,2-thiazol-3-olate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U1K "Create component" 2003-08-05 PDBJ U1K "Modify descriptor" 2011-06-04 RCSB U1K "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id U1K _pdbx_chem_comp_synonyms.name THIO-ATPA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##