data_J9F
#

_chem_comp.id                                   J9F
_chem_comp.name                                 "(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H9 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                    2021-04-28
_chem_comp.pdbx_modified_date                   2021-12-17
_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                       223.248
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J9F
_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       7EN1
_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
J9F  O01  O1   O  0  1  N  N  N  93.061  105.736  89.584  -1.189   2.113  -0.577  O01   J9F   1  
J9F  C02  C1   C  0  1  Y  N  N  93.972  104.761  89.859  -2.031   1.108  -0.229  C02   J9F   2  
J9F  C03  C2   C  0  1  Y  N  N  94.831  104.323  88.850  -3.385   1.359  -0.067  C03   J9F   3  
J9F  C04  C3   C  0  1  Y  N  N  95.786  103.334  89.110  -4.241   0.335   0.288  C04   J9F   4  
J9F  C05  C4   C  0  1  Y  N  N  95.894  102.790  90.391  -3.756  -0.947   0.484  C05   J9F   5  
J9F  C06  C5   C  0  1  Y  N  N  95.033  103.222  91.407  -2.412  -1.213   0.326  C06   J9F   6  
J9F  C07  C6   C  0  1  Y  N  N  94.061  104.210  91.149  -1.538  -0.188  -0.037  C07   J9F   7  
J9F  C08  C7   C  0  1  N  N  N  93.097  104.608  92.202  -0.097  -0.468  -0.213  C08   J9F   8  
J9F  N09  N1   N  0  1  N  N  N  91.902  105.004  91.926   0.790   0.405  -0.535  N09   J9F   9  
J9F  C10  C8   C  0  1  N  N  S  91.505  106.345  92.452   2.173   0.007  -0.678  C10   J9F  10  
J9F  C11  C9   C  0  1  N  N  N  90.301  106.369  93.406   3.016   0.793   0.292  C11   J9F  11  
J9F  O13  O2   O  0  1  N  N  N  89.926  105.401  94.044   2.497   1.341   1.237  O13   J9F  12  
J9F  C14  C10  C  0  1  N  N  N  92.720  106.933  93.190   2.352  -1.494  -0.399  C14   J9F  13  
J9F  S15  S1   S  0  1  N  N  N  93.797  105.525  93.521   0.662  -2.050  -0.003  S15   J9F  14  
J9F  H9   H9   H  0  1  N  N  N  92.553  105.925  90.364  -1.084   2.225  -1.532  H011  J9F  15  
J9F  H2   H2   H  0  1  N  N  N  94.758  104.751  87.861  -3.771   2.356  -0.217  H031  J9F  16  
J9F  H3   H3   H  0  1  N  N  N  96.439  102.992  88.321  -5.295   0.535   0.413  H041  J9F  17  
J9F  H4   H4   H  0  1  N  N  N  96.640  102.037  90.598  -4.432  -1.742   0.761  H051  J9F  18  
J9F  H5   H5   H  0  1  N  N  N  95.114  102.795  92.396  -2.037  -2.214   0.480  H061  J9F  19  
J9F  H6   H6   H  0  1  N  N  N  91.276  107.001  91.599   2.504   0.223  -1.694  H101  J9F  20  
J9F  H7   H7   H  0  1  N  N  N  93.234  107.672  92.559   2.732  -2.007  -1.283  H141  J9F  21  
J9F  H8   H8   H  0  1  N  N  N  92.407  107.409  94.131   3.013  -1.651   0.453  H142  J9F  22  
J9F  O1   O3   O  0  1  N  Y  N  89.484  107.808  93.641   4.342   0.885   0.108  O1    J9F  23  
J9F  H1   H1   H  0  1  N  Y  N  88.792  107.679  94.279   4.841   1.401   0.757  H1    J9F  24  
#   #
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
J9F  C03  C04  DOUB  Y  N   1  
J9F  C03  C02  SING  Y  N   2  
J9F  C04  C05  SING  Y  N   3  
J9F  O01  C02  SING  N  N   4  
J9F  C02  C07  DOUB  Y  N   5  
J9F  C05  C06  DOUB  Y  N   6  
J9F  C07  C06  SING  Y  N   7  
J9F  C07  C08  SING  N  N   8  
J9F  N09  C08  DOUB  N  N   9  
J9F  N09  C10  SING  N  N  10  
J9F  C08  S15  SING  N  N  11  
J9F  C10  C14  SING  N  N  12  
J9F  C10  C11  SING  N  N  13  
J9F  C14  S15  SING  N  N  14  
J9F  C11  O13  DOUB  N  N  15  
J9F  O01  H9   SING  N  N  16  
J9F  C03  H2   SING  N  N  17  
J9F  C04  H3   SING  N  N  18  
J9F  C05  H4   SING  N  N  19  
J9F  C06  H5   SING  N  N  20  
J9F  C10  H6   SING  N  N  21  
J9F  C14  H7   SING  N  N  22  
J9F  C14  H8   SING  N  N  23  
J9F  C11  O1   SING  N  N  24  
J9F  O1   H1   SING  N  N  25  
#   #
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
J9F  InChI             InChI                 1.03   "InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)/t7-/m1/s1"  
J9F  InChIKey          InChI                 1.03   CECDPVOEINSAQG-SSDOTTSWSA-N  
J9F  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@H]1CSC(=N1)c2ccccc2O"  
J9F  SMILES            CACTVS                3.385  "OC(=O)[CH]1CSC(=N1)c2ccccc2O"  
J9F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)C2=N[C@H](CS2)C(=O)O)O"  
J9F  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)C2=NC(CS2)C(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          J9F
_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       "(4~{S})-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-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
J9F  "Create component"  2021-04-28  PDBJ  
J9F  "Initial release"   2021-12-22  RCSB  
##
