data_PKD
#

_chem_comp.id                                   PKD
_chem_comp.name                                 "(4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 Cl N O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-12
_chem_comp.pdbx_modified_date                   2020-10-02
_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                       271.720
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PKD
_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       5QTE
_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
PKD  C2    C1   C   0  1  N  N  N  13.737  22.649  -24.853   3.152  -1.211  -0.555  C2    PKD   1  
PKD  O1    O1   O   0  1  N  N  N  13.127  21.750  -24.294   4.404  -1.697  -0.575  O1    PKD   2  
PKD  O3    O2   O   0  1  N  N  N  13.154  23.527  -25.677   2.312  -1.676  -1.290  O3    PKD   3  
PKD  C11   C2   C   0  1  Y  N  N  16.814  20.623  -27.428  -0.989  -0.516   0.338  C11   PKD   4  
PKD  C12   C3   C   0  1  Y  N  N  18.173  20.889  -27.636  -1.377   0.420  -0.622  C12   PKD   5  
PKD  C13   C4   C   0  1  Y  N  N  18.972  19.966  -28.319  -2.716   0.667  -0.840  C13   PKD   6  
PKD  C14   C5   C   0  1  Y  N  N  18.419  18.777  -28.802  -3.676  -0.012  -0.109  C14   PKD   7  
PKD  C16   C6   C   0  1  Y  N  N  17.065  18.508  -28.599  -3.298  -0.942   0.845  C16   PKD   8  
PKD  C17   C7   C   0  1  Y  N  N  16.268  19.433  -27.920  -1.962  -1.202   1.068  C17   PKD   9  
PKD  C4    C8   C   0  1  N  N  S  15.221  22.837  -24.646   2.793  -0.091   0.387  C4    PKD  10  
PKD  C5    C9   C   0  1  N  N  N  15.521  22.574  -23.148   3.651   1.146   0.037  C5    PKD  11  
PKD  C7    C10  C   0  1  N  N  N  17.168  21.259  -24.645   0.992   1.521  -0.138  C7    PKD  12  
PKD  C9    C11  C   0  1  N  N  N  15.909  21.593  -26.695   0.444  -0.785   0.577  C9    PKD  13  
PKD  N8    N1   N   0  1  N  N  N  16.090  21.908  -25.379   1.363   0.159   0.292  N8    PKD  14  
PKD  O10   O3   O   0  1  N  N  N  15.035  22.106  -27.377   0.794  -1.857   1.030  O10   PKD  15  
PKD  S6    S1   S   0  1  N  N  N  17.292  22.184  -23.091   2.460   2.515   0.358  S6    PKD  16  
PKD  CL15  CL1  CL  0  0  N  N  N  19.422  17.623  -29.658  -5.360   0.309  -0.384  CL15  PKD  17  
PKD  H1    H1   H   0  1  N  N  N  12.210  21.788  -24.540   4.586  -2.415  -1.196  H1    PKD  18  
PKD  H2    H2   H   0  1  N  N  N  18.605  21.808  -27.269  -0.629   0.951  -1.193  H2    PKD  19  
PKD  H3    H3   H   0  1  N  N  N  20.021  20.173  -28.474  -3.016   1.391  -1.583  H3    PKD  20  
PKD  H4    H4   H   0  1  N  N  N  16.635  17.588  -28.966  -4.051  -1.469   1.413  H4    PKD  21  
PKD  H5    H5   H   0  1  N  N  N  15.218  19.227  -27.773  -1.669  -1.928   1.812  H5    PKD  22  
PKD  H6    H6   H   0  1  N  N  N  15.494  23.875  -24.886   3.026  -0.402   1.405  H6    PKD  23  
PKD  H7    H7   H   0  1  N  N  N  15.302  23.468  -22.546   4.518   1.220   0.694  H7    PKD  24  
PKD  H8    H8   H   0  1  N  N  N  14.926  21.727  -22.777   3.955   1.129  -1.009  H8    PKD  25  
PKD  H9    H9   H   0  1  N  N  N  16.924  20.204  -24.450   0.845   1.560  -1.217  H9    PKD  26  
PKD  H10   H10  H   0  1  N  N  N  18.111  21.319  -25.208   0.098   1.865   0.384  H10   PKD  27  
#   #
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
PKD  CL15  C14  SING  N  N   1  
PKD  C14   C16  DOUB  Y  N   2  
PKD  C14   C13  SING  Y  N   3  
PKD  C16   C17  SING  Y  N   4  
PKD  C13   C12  DOUB  Y  N   5  
PKD  C17   C11  DOUB  Y  N   6  
PKD  C12   C11  SING  Y  N   7  
PKD  C11   C9   SING  N  N   8  
PKD  O10   C9   DOUB  N  N   9  
PKD  C9    N8   SING  N  N  10  
PKD  O3    C2   DOUB  N  N  11  
PKD  N8    C4   SING  N  N  12  
PKD  N8    C7   SING  N  N  13  
PKD  C2    C4   SING  N  N  14  
PKD  C2    O1   SING  N  N  15  
PKD  C4    C5   SING  N  N  16  
PKD  C7    S6   SING  N  N  17  
PKD  C5    S6   SING  N  N  18  
PKD  O1    H1   SING  N  N  19  
PKD  C12   H2   SING  N  N  20  
PKD  C13   H3   SING  N  N  21  
PKD  C16   H4   SING  N  N  22  
PKD  C17   H5   SING  N  N  23  
PKD  C4    H6   SING  N  N  24  
PKD  C5    H7   SING  N  N  25  
PKD  C5    H8   SING  N  N  26  
PKD  C7    H9   SING  N  N  27  
PKD  C7    H10  SING  N  N  28  
#   #
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
PKD  SMILES            ACDLabs               12.01  "C(C1CSCN1C(c2ccc(cc2)Cl)=O)(O)=O"  
PKD  InChI             InChI                 1.03   "InChI=1S/C11H10ClNO3S/c12-8-3-1-7(2-4-8)10(14)13-6-17-5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m1/s1"  
PKD  InChIKey          InChI                 1.03   SUAAPVQQVPKSHG-SECBINFHSA-N  
PKD  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@H]1CSCN1C(=O)c2ccc(Cl)cc2"  
PKD  SMILES            CACTVS                3.385  "OC(=O)[CH]1CSCN1C(=O)c2ccc(Cl)cc2"  
PKD  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1C(=O)N2CSC[C@@H]2C(=O)O)Cl"  
PKD  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1C(=O)N2CSCC2C(=O)O)Cl"  
#   #
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
PKD  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid"  
PKD  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(4~{S})-3-(4-chlorophenyl)carbonyl-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
PKD  "Create component"  2019-08-12  RCSB  
PKD  "Initial release"   2020-10-07  RCSB  
##
