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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h11,14H 
U1K InChIKey         InChI                1.02b FHWOAQCPEFTDOQ-LINGJGCHDM                                                                                             
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+]                                                                               
# 
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 
# 
