data_QGW
#

_chem_comp.id                                   QGW
_chem_comp.name                                 "[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H19 N O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-16
_chem_comp.pdbx_modified_date                   2020-09-11
_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                       357.423
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QGW
_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       6ZDV
_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
QGW  C1   C1   C  0  1  Y  N  N  21.663  171.518  16.707   0.588   0.964   0.651  C1   QGW   1  
QGW  C10  C2   C  0  1  N  N  N  17.916  177.221  19.695  -6.859   1.145  -0.428  C10  QGW   2  
QGW  C11  C3   C  0  1  Y  N  N  23.756  172.525  16.074   1.447  -1.188  -0.088  C11  QGW   3  
QGW  C12  C4   C  0  1  Y  N  N  24.082  171.347  15.440   2.719  -0.692  -0.043  C12  QGW   4  
QGW  C13  C5   C  0  1  Y  N  N  23.248  170.248  15.422   2.945   0.626   0.345  C13  QGW   5  
QGW  C14  C6   C  0  1  Y  N  N  21.996  170.314  16.074   1.889   1.452   0.691  C14  QGW   6  
QGW  C15  C7   C  0  1  N  N  N  24.157  168.069  15.339   4.756   1.489  -0.787  C15  QGW   7  
QGW  C16  C8   C  0  1  N  N  N  23.910  166.868  14.409   6.197   1.926  -0.842  C16  QGW   8  
QGW  C17  C9   C  0  1  N  N  N  25.384  171.229  14.726   3.883  -1.576  -0.411  C17  QGW   9  
QGW  C18  C10  C  0  1  N  N  N  25.328  171.871  13.400   4.471  -2.199   0.857  C18  QGW  10  
QGW  C19  C11  C  0  1  N  N  N  24.624  171.014  12.383   5.653  -3.096   0.484  C19  QGW  11  
QGW  C2   C12  C  0  1  Y  N  N  22.543  172.604  16.695   0.373  -0.368   0.253  C2   QGW  12  
QGW  C3   C13  C  0  1  N  N  N  22.214  173.840  17.354  -1.018  -0.859   0.200  C3   QGW  13  
QGW  C4   C14  C  0  1  N  N  N  20.915  173.784  18.020  -2.068   0.174   0.294  C4   QGW  14  
QGW  C5   C15  C  0  1  N  N  N  20.175  172.677  17.905  -1.701   1.427   0.681  C5   QGW  15  
QGW  C6   C16  C  0  1  N  N  N  18.859  172.407  18.472  -2.761   2.495   0.760  C6   QGW  16  
QGW  C7   C17  C  0  1  Y  N  N  20.505  175.057  18.607  -3.476  -0.141  -0.024  C7   QGW  17  
QGW  C8   C18  C  0  1  Y  N  N  19.218  176.626  19.282  -5.646   0.254  -0.361  C8   QGW  18  
QGW  C9   C19  C  0  1  Y  N  N  20.368  177.349  19.330  -5.716  -1.058  -0.604  C9   QGW  19  
QGW  N1   N1   N  0  1  Y  N  N  19.292  175.385  18.874  -4.454   0.718  -0.058  N1   QGW  20  
QGW  O1   O1   O  0  1  N  N  N  20.481  171.557  17.321  -0.447   1.753   0.994  O1   QGW  21  
QGW  O2   O2   O  0  1  N  N  N  22.983  174.782  17.338  -1.282  -2.044   0.087  O2   QGW  22  
QGW  O3   O3   O  0  1  N  N  N  23.729  169.186  14.744   4.214   1.108   0.382  O3   QGW  23  
QGW  O4   O4   O  0  1  N  N  N  24.664  168.010  16.446   4.087   1.481  -1.793  O4   QGW  24  
QGW  S1   S1   S  0  1  Y  N  N  21.593  176.381  18.796  -4.100  -1.739  -0.426  S1   QGW  25  
QGW  H1   H1   H  0  1  N  N  N  17.120  176.469  19.592  -7.335   1.186   0.551  H1   QGW  26  
QGW  H2   H2   H  0  1  N  N  N  17.978  177.548  20.743  -6.556   2.149  -0.727  H2   QGW  27  
QGW  H3   H3   H  0  1  N  N  N  17.689  178.086  19.054  -7.563   0.747  -1.159  H3   QGW  28  
QGW  H4   H4   H  0  1  N  N  N  24.439  173.361  16.080   1.274  -2.211  -0.387  H4   QGW  29  
QGW  H5   H5   H  0  1  N  N  N  21.323  169.470  16.084   2.075   2.472   0.991  H5   QGW  30  
QGW  H6   H6   H  0  1  N  N  N  24.262  165.947  14.897   6.455   2.196  -1.866  H6   QGW  31  
QGW  H7   H7   H  0  1  N  N  N  22.834  166.783  14.198   6.340   2.789  -0.192  H7   QGW  32  
QGW  H8   H8   H  0  1  N  N  N  24.458  167.015  13.467   6.837   1.110  -0.509  H8   QGW  33  
QGW  H9   H9   H  0  1  N  N  N  25.627  170.164  14.598   3.542  -2.366  -1.080  H9   QGW  34  
QGW  H10  H10  H  0  1  N  N  N  26.167  171.715  15.326   4.647  -0.981  -0.911  H10  QGW  35  
QGW  H11  H11  H  0  1  N  N  N  26.355  172.060  13.054   4.812  -1.408   1.526  H11  QGW  36  
QGW  H12  H12  H  0  1  N  N  N  24.790  172.826  13.491   3.707  -2.794   1.357  H12  QGW  37  
QGW  H13  H13  H  0  1  N  N  N  24.608  171.533  11.413   5.312  -3.887  -0.185  H13  QGW  38  
QGW  H14  H14  H  0  1  N  N  N  25.157  170.058  12.278   6.417  -2.501  -0.017  H14  QGW  39  
QGW  H15  H15  H  0  1  N  N  N  23.593  170.824  12.715   6.071  -3.540   1.387  H15  QGW  40  
QGW  H16  H16  H  0  1  N  N  N  18.560  171.376  18.231  -3.267   2.434   1.723  H16  QGW  41  
QGW  H17  H17  H  0  1  N  N  N  18.898  172.531  19.564  -2.298   3.476   0.653  H17  QGW  42  
QGW  H18  H18  H  0  1  N  N  N  18.126  173.110  18.049  -3.486   2.346  -0.041  H18  QGW  43  
QGW  H19  H19  H  0  1  N  N  N  20.463  178.373  19.659  -6.609  -1.607  -0.865  H19  QGW  44  
#   #
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
QGW  C19  C18  SING  N  N   1  
QGW  C18  C17  SING  N  N   2  
QGW  C16  C15  SING  N  N   3  
QGW  C17  C12  SING  N  N   4  
QGW  O3   C15  SING  N  N   5  
QGW  O3   C13  SING  N  N   6  
QGW  C15  O4   DOUB  N  N   7  
QGW  C13  C12  DOUB  Y  N   8  
QGW  C13  C14  SING  Y  N   9  
QGW  C12  C11  SING  Y  N  10  
QGW  C11  C2   DOUB  Y  N  11  
QGW  C14  C1   DOUB  Y  N  12  
QGW  C2   C1   SING  Y  N  13  
QGW  C2   C3   SING  N  N  14  
QGW  C1   O1   SING  N  N  15  
QGW  O1   C5   SING  N  N  16  
QGW  O2   C3   DOUB  N  N  17  
QGW  C3   C4   SING  N  N  18  
QGW  C5   C4   DOUB  N  N  19  
QGW  C5   C6   SING  N  N  20  
QGW  C4   C7   SING  N  N  21  
QGW  C7   S1   SING  Y  N  22  
QGW  C7   N1   DOUB  Y  N  23  
QGW  S1   C9   SING  Y  N  24  
QGW  N1   C8   SING  Y  N  25  
QGW  C8   C9   DOUB  Y  N  26  
QGW  C8   C10  SING  N  N  27  
QGW  C10  H1   SING  N  N  28  
QGW  C10  H2   SING  N  N  29  
QGW  C10  H3   SING  N  N  30  
QGW  C11  H4   SING  N  N  31  
QGW  C14  H5   SING  N  N  32  
QGW  C16  H6   SING  N  N  33  
QGW  C16  H7   SING  N  N  34  
QGW  C16  H8   SING  N  N  35  
QGW  C17  H9   SING  N  N  36  
QGW  C17  H10  SING  N  N  37  
QGW  C18  H11  SING  N  N  38  
QGW  C18  H12  SING  N  N  39  
QGW  C19  H13  SING  N  N  40  
QGW  C19  H14  SING  N  N  41  
QGW  C19  H15  SING  N  N  42  
QGW  C6   H16  SING  N  N  43  
QGW  C6   H17  SING  N  N  44  
QGW  C6   H18  SING  N  N  45  
QGW  C9   H19  SING  N  N  46  
#   #
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
QGW  InChI             InChI                 1.03   "InChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3"  
QGW  InChIKey          InChI                 1.03   NVGMNXGIQPMJSN-UHFFFAOYSA-N  
QGW  SMILES_CANONICAL  CACTVS                3.385  "CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3"  
QGW  SMILES            CACTVS                3.385  "CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3"  
QGW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C"  
QGW  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          QGW
_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-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QGW  "Create component"  2020-06-16  PDBE  
QGW  "Initial release"   2020-09-16  RCSB  
##
