data_QYT
#

_chem_comp.id                                   QYT
_chem_comp.name                                 "(5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H7 N3 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-07-05
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       257.268
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QYT
_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       2A5U
_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
QYT  C1   C1   C  0  1  Y  N  N  43.677  12.642  29.722  -2.848  -1.911  -0.384  C1   QYT   1  
QYT  C2   C2   C  0  1  Y  N  N  42.736  13.297  30.661  -1.541  -2.265  -0.314  C2   QYT   2  
QYT  C3   C3   C  0  1  Y  N  N  43.145  14.346  31.472  -0.551  -1.313   0.006  C3   QYT   3  
QYT  C7   C7   C  0  1  N  N  N  40.238  15.263  33.900   3.297  -0.933   0.223  C7   QYT   4  
QYT  C11  C11  C  0  1  N  N  N  38.488  14.147  32.776   3.461   1.359  -0.170  C11  QYT   5  
QYT  C13  C13  C  0  1  Y  N  N  45.417  14.209  30.513  -2.249   0.389   0.186  C13  QYT   6  
QYT  C14  C14  C  0  1  Y  N  N  44.961  13.078  29.665  -3.234  -0.580  -0.136  C14  QYT   7  
QYT  C16  C16  C  0  1  Y  N  N  47.130  12.887  28.766  -4.856   1.032   0.033  C16  QYT   8  
QYT  N18  N18  N  0  1  Y  N  N  46.762  14.619  30.419  -2.618   1.654   0.420  N18  QYT   9  
QYT  C4   C4   C  0  1  Y  N  N  44.562  14.814  31.368  -0.901   0.006   0.260  C4   QYT  10  
QYT  C5   C5   C  0  1  N  N  N  42.243  15.040  32.481   0.859  -1.720   0.075  C5   QYT  11  
QYT  C6   C6   C  0  1  N  N  N  40.935  14.799  32.717   1.839  -0.784   0.023  C6   QYT  12  
QYT  S8   S8   S  0  1  N  N  N  39.803  13.908  31.691   1.722   0.970  -0.299  S8   QYT  13  
QYT  N9   N9   N  0  1  N  N  N  38.861  14.891  33.923   4.024   0.166   0.111  N9   QYT  14  
QYT  O10  O10  O  0  1  N  N  N  40.772  15.916  34.802   3.801  -2.011   0.477  O10  QYT  15  
QYT  O12  O12  O  0  1  N  N  N  37.343  13.713  32.567   4.005   2.439  -0.300  O12  QYT  16  
QYT  N15  N15  N  0  1  Y  N  N  45.898  12.473  28.812  -4.519  -0.216  -0.201  N15  QYT  17  
QYT  C17  C17  C  0  1  Y  N  N  47.587  14.028  29.618  -3.887   1.986   0.350  C17  QYT  18  
QYT  H1   H1   H  0  1  N  N  N  43.415  11.808  29.048  -3.594  -2.652  -0.629  H1   QYT  19  
QYT  H2   H2   H  0  1  N  N  N  41.681  12.989  30.761  -1.254  -3.288  -0.506  H2   QYT  20  
QYT  H16  H16  H  0  1  N  N  N  47.744  12.310  28.054  -5.895   1.323  -0.020  H16  QYT  21  
QYT  H4   H4   H  0  1  N  N  N  44.996  15.644  31.949  -0.142   0.733   0.509  H4   QYT  22  
QYT  H5   H5   H  0  1  N  N  N  42.593  15.846  33.147   1.115  -2.766   0.168  H5   QYT  23  
QYT  HN9  HN9  H  0  1  N  N  N  38.215  15.130  34.675   4.984   0.113   0.234  HN9  QYT  24  
QYT  H17  H17  H  0  1  N  N  N  48.600  14.462  29.658  -4.184   3.007   0.540  H17  QYT  25  
#   #
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
QYT  C1   C2   DOUB  Y  N   1  
QYT  C1   C14  SING  Y  N   2  
QYT  C1   H1   SING  N  N   3  
QYT  C2   C3   SING  Y  N   4  
QYT  C2   H2   SING  N  N   5  
QYT  C3   C4   DOUB  Y  N   6  
QYT  C3   C5   SING  N  N   7  
QYT  C7   C6   SING  N  N   8  
QYT  C7   N9   SING  N  N   9  
QYT  C7   O10  DOUB  N  N  10  
QYT  C11  S8   SING  N  N  11  
QYT  C11  N9   SING  N  N  12  
QYT  C11  O12  DOUB  N  N  13  
QYT  C13  C14  DOUB  Y  N  14  
QYT  C13  N18  SING  Y  N  15  
QYT  C13  C4   SING  Y  N  16  
QYT  C14  N15  SING  Y  N  17  
QYT  C16  N15  DOUB  Y  N  18  
QYT  C16  C17  SING  Y  N  19  
QYT  C16  H16  SING  N  N  20  
QYT  N18  C17  DOUB  Y  N  21  
QYT  C4   H4   SING  N  N  22  
QYT  C5   C6   DOUB  N  Z  23  
QYT  C5   H5   SING  N  N  24  
QYT  C6   S8   SING  N  N  25  
QYT  N9   HN9  SING  N  N  26  
QYT  C17  H17  SING  N  N  27  
#   #
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
QYT  SMILES            ACDLabs               10.04  "O=C1C(\SC(=O)N1)=C\c3cc2nccnc2cc3"  
QYT  SMILES_CANONICAL  CACTVS                3.341  "O=C1NC(=O)/C(S1)=C/c2ccc3nccnc3c2"  
QYT  SMILES            CACTVS                3.341  "O=C1NC(=O)C(S1)=Cc2ccc3nccnc3c2"  
QYT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc2c(cc1C=C3C(=O)NC(=O)S3)nccn2"  
QYT  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc2c(cc1C=C3C(=O)NC(=O)S3)nccn2"  
QYT  InChI             InChI                 1.03   "InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-"  
QYT  InChIKey          InChI                 1.03   SQWZFLMPDUSYGV-POHAHGRESA-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
QYT  "SYSTEMATIC NAME"  ACDLabs               10.04  "(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione"  
QYT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QYT  "Create component"   2005-07-05  RCSB  
QYT  "Modify descriptor"  2011-06-04  RCSB  
QYT  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     QYT
_pdbx_chem_comp_synonyms.name        "5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
