data_QST
#

_chem_comp.id                                   QST
_chem_comp.name                                 "(2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H17 N O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-03
_chem_comp.pdbx_modified_date                   2021-01-15
_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                       279.376
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QST
_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       6ZYQ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
QST  C02  C1   C  0  1  N  N  N  26.823   2.650  15.408   1.127   1.959   0.660  C02  QST   1  
QST  C03  C2   C  0  1  N  N  S  28.273   2.463  15.936   0.387   0.653   0.363  C03  QST   2  
QST  C04  C3   C  0  1  N  N  N  29.126   2.066  14.671   1.250  -0.540   0.680  C04  QST   3  
QST  C06  C4   C  0  1  N  N  N  29.146   1.716  12.283   3.248  -1.825   0.485  C06  QST   4  
QST  C07  C5   C  0  1  N  N  N  29.573   0.455  11.516   4.602  -1.773  -0.226  C07  QST   5  
QST  C10  C6   C  0  1  N  N  N  29.283   1.928  18.521  -1.619  -0.511  -1.037  C10  QST   6  
QST  C11  C7   C  0  1  N  N  N  30.436   1.034  18.901  -1.278  -1.951  -1.426  C11  QST   7  
QST  C12  C8   C  0  1  N  N  N  28.415   2.230  19.722  -2.872  -0.037  -1.776  C12  QST   8  
QST  C13  C9   C  0  1  N  N  S  29.713   3.194  17.769  -1.809  -0.390   0.487  C13  QST   9  
QST  C14  C10  C  0  1  N  N  N  29.935   4.287  18.885  -3.233   0.017   0.768  C14  QST  10  
QST  N17  N1   N  0  1  N  N  N  28.830   3.572  16.716  -0.907   0.590   1.098  N17  QST  11  
QST  O05  O1   O  0  1  N  N  N  28.566   1.489  13.586   2.472  -0.649   0.135  O05  QST  12  
QST  O08  O2   O  0  1  N  N  N  30.330   2.269  14.660   0.843  -1.400   1.425  O08  QST  13  
QST  O15  O3   O  0  1  N  N  N  29.019   5.126  18.884  -3.493   1.171   1.015  O15  QST  14  
QST  O16  O4   O  0  1  N  N  N  30.962   4.219  19.591  -4.211  -0.901   0.744  O16  QST  15  
QST  S01  S1   S  0  1  N  N  N  25.840   3.583  16.710   2.693   1.989  -0.256  S01  QST  16  
QST  S09  S2   S  0  1  N  N  N  28.285   1.096  17.190  -0.200   0.605  -1.381  S09  QST  17  
QST  H1   H1   H  0  1  N  N  N  26.839   3.225  14.471   0.510   2.804   0.352  H1   QST  18  
QST  H2   H2   H  0  1  N  N  N  26.363   1.667  15.227   1.329   2.027   1.729  H2   QST  19  
QST  H3   H3   H  0  1  N  N  N  30.036   2.349  12.415   2.710  -2.721   0.176  H3   QST  20  
QST  H4   H4   H  0  1  N  N  N  28.404   2.249  11.671   3.405  -1.849   1.564  H4   QST  21  
QST  H5   H5   H  0  1  N  N  N  29.999   0.743  10.543   4.445  -1.749  -1.305  H5   QST  22  
QST  H6   H6   H  0  1  N  N  N  30.329  -0.091  12.100   5.141  -0.877   0.083  H6   QST  23  
QST  H7   H7   H  0  1  N  N  N  28.697  -0.191  11.356   5.185  -2.656   0.036  H7   QST  24  
QST  H8   H8   H  0  1  N  N  N  31.032   1.518  19.688  -1.110  -2.007  -2.501  H8   QST  25  
QST  H9   H9   H  0  1  N  N  N  30.048   0.074  19.273  -0.377  -2.266  -0.900  H9   QST  26  
QST  H10  H10  H  0  1  N  N  N  31.069   0.857  18.019  -2.106  -2.606  -1.153  H10  QST  27  
QST  H11  H11  H  0  1  N  N  N  29.020   2.721  20.498  -3.715  -0.674  -1.507  H11  QST  28  
QST  H12  H12  H  0  1  N  N  N  27.593   2.896  19.422  -3.091   0.993  -1.496  H12  QST  29  
QST  H13  H13  H  0  1  N  N  N  28.000   1.292  20.120  -2.703  -0.094  -2.851  H13  QST  30  
QST  H14  H14  H  0  1  N  N  N  30.702   2.988  17.333  -1.627  -1.364   0.942  H14  QST  31  
QST  H15  H15  H  0  1  N  N  N  29.333   4.168  16.090  -0.759   0.386   2.075  H15  QST  32  
QST  H17  H17  H  0  1  N  N  N  30.980   4.951  20.196  -5.108  -0.592   0.931  H17  QST  33  
QST  H18  H18  H  0  1  N  N  N  24.669   3.671  16.153   3.226   3.173   0.095  H18  QST  34  
#   #
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
QST  C07  C06  SING  N  N   1  
QST  C06  O05  SING  N  N   2  
QST  O05  C04  SING  N  N   3  
QST  O08  C04  DOUB  N  N   4  
QST  C04  C03  SING  N  N   5  
QST  C02  C03  SING  N  N   6  
QST  C02  S01  SING  N  N   7  
QST  C03  N17  SING  N  N   8  
QST  C03  S09  SING  N  N   9  
QST  N17  C13  SING  N  N  10  
QST  S09  C10  SING  N  N  11  
QST  C13  C10  SING  N  N  12  
QST  C13  C14  SING  N  N  13  
QST  C10  C11  SING  N  N  14  
QST  C10  C12  SING  N  N  15  
QST  O15  C14  DOUB  N  N  16  
QST  C14  O16  SING  N  N  17  
QST  C02  H1   SING  N  N  18  
QST  C02  H2   SING  N  N  19  
QST  C06  H3   SING  N  N  20  
QST  C06  H4   SING  N  N  21  
QST  C07  H5   SING  N  N  22  
QST  C07  H6   SING  N  N  23  
QST  C07  H7   SING  N  N  24  
QST  C11  H8   SING  N  N  25  
QST  C11  H9   SING  N  N  26  
QST  C11  H10  SING  N  N  27  
QST  C12  H11  SING  N  N  28  
QST  C12  H12  SING  N  N  29  
QST  C12  H13  SING  N  N  30  
QST  C13  H14  SING  N  N  31  
QST  N17  H15  SING  N  N  32  
QST  O16  H17  SING  N  N  33  
QST  S01  H18  SING  N  N  34  
#   #
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
QST  InChI             InChI                 1.03   "InChI=1S/C10H17NO4S2/c1-4-15-8(14)10(5-16)11-6(7(12)13)9(2,3)17-10/h6,11,16H,4-5H2,1-3H3,(H,12,13)/t6-,10+/m0/s1"  
QST  InChIKey          InChI                 1.03   PUOMKKVEJFJZFE-QUBYGPBYSA-N  
QST  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)[C@]1(CS)N[C@@H](C(O)=O)C(C)(C)S1"  
QST  SMILES            CACTVS                3.385  "CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1"  
QST  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOC(=O)[C@@]1(N[C@H](C(S1)(C)C)C(=O)O)CS"  
QST  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOC(=O)C1(NC(C(S1)(C)C)C(=O)O)CS"  
#
_pdbx_chem_comp_identifier.comp_id          QST
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-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
QST  "Create component"  2020-08-03  PDBE  
QST  "Initial release"   2021-01-20  RCSB  
##
