data_QWY
#

_chem_comp.id                                   QWY
_chem_comp.name                                 "3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H19 N5 O S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-09
_chem_comp.pdbx_modified_date                   2020-07-10
_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                       421.538
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QWY
_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       6VG5
_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
QWY  CAD  C1   C  0  1  Y  N  N  16.944  3.457  38.980   -7.212   1.308   0.104  CAD  QWY   1  
QWY  CAC  C2   C  0  1  Y  N  N  17.032  3.906  40.296   -8.587   1.408   0.150  CAC  QWY   2  
QWY  CAT  C3   C  0  1  Y  N  N  17.358  5.230  40.569   -9.366   0.265   0.200  CAT  QWY   3  
QWY  CAU  C4   C  0  1  Y  N  N  17.597  6.107  39.521   -8.772  -0.984   0.204  CAU  QWY   4  
QWY  CAV  C5   C  0  1  Y  N  N  17.508  5.656  38.206   -7.398  -1.098   0.158  CAV  QWY   5  
QWY  CAE  C6   C  0  1  Y  N  N  17.178  4.334  37.927   -6.607   0.050   0.102  CAE  QWY   6  
QWY  CAF  C7   C  0  1  Y  N  N  17.106  3.925  36.650   -5.134  -0.064   0.053  CAF  QWY   7  
QWY  SAW  S1   S  0  1  Y  N  N  16.845  4.922  35.320   -3.989   1.277  -0.020  SAW  QWY   8  
QWY  NAG  N1   N  0  1  Y  N  N  17.242  2.652  36.238   -4.449  -1.173   0.062  NAG  QWY   9  
QWY  NAH  N2   N  0  1  Y  N  N  17.151  2.476  35.029   -3.192  -1.087   0.014  NAH  QWY  10  
QWY  CAI  C8   C  0  1  Y  N  N  16.924  3.582  34.288   -2.668   0.106  -0.038  CAI  QWY  11  
QWY  NAJ  N3   N  0  1  N  N  N  16.812  3.578  32.941   -1.314   0.402  -0.095  NAJ  QWY  12  
QWY  CAK  C9   C  0  1  N  N  N  16.521  4.727  32.281   -0.406  -0.594  -0.100  CAK  QWY  13  
QWY  OAA  O1   O  0  1  N  N  N  16.339  5.788  32.874   -0.774  -1.754  -0.054  OAA  QWY  14  
QWY  CAL  C10  C  0  1  Y  N  N  16.496  4.667  30.918    0.977  -0.292  -0.158  CAL  QWY  15  
QWY  SAX  S2   S  0  1  Y  N  N  16.741  3.302  29.972    1.636   1.330  -0.227  SAX  QWY  16  
QWY  CAY  C11  C  0  1  Y  N  N  16.571  4.104  28.494    3.293   0.740  -0.272  CAY  QWY  17  
QWY  NAZ  N4   N  0  1  Y  N  N  16.641  3.631  27.228    4.441   1.419  -0.341  NAZ  QWY  18  
QWY  CBA  C12  C  0  1  Y  N  N  16.475  4.433  26.172    5.610   0.813  -0.376  CBA  QWY  19  
QWY  CBB  C13  C  0  1  N  N  N  16.579  3.778  24.939    6.873   1.649  -0.457  CBB  QWY  20  
QWY  CBC  C14  C  0  1  N  N  N  17.698  4.387  24.119    7.606   1.552   0.883  CBC  QWY  21  
QWY  CAS  C15  C  0  1  N  N  N  17.197  5.638  23.449    8.504   0.332   0.924  CAS  QWY  22  
QWY  CAR  C16  C  0  1  N  N  N  17.231  6.796  24.451    7.763  -0.991   0.946  CAR  QWY  23  
QWY  CAQ  C17  C  0  1  N  N  N  16.034  6.745  25.408    7.049  -1.239  -0.386  CAQ  QWY  24  
QWY  CAP  C18  C  0  1  Y  N  N  16.231  5.769  26.389    5.697  -0.559  -0.339  CAP  QWY  25  
QWY  CAO  C19  C  0  1  Y  N  N  16.162  6.240  27.703    4.553  -1.322  -0.265  CAO  QWY  26  
QWY  CAN  C20  C  0  1  Y  N  N  16.333  5.413  28.751    3.305  -0.659  -0.232  CAN  QWY  27  
QWY  CAM  C21  C  0  1  Y  N  N  16.296  5.716  30.092    1.966  -1.220  -0.162  CAM  QWY  28  
QWY  NAB  N5   N  0  1  N  N  N  16.074  6.950  30.538    1.721  -2.585  -0.113  NAB  QWY  29  
QWY  H1   H1   H  0  1  N  N  N  16.694  2.426  38.778   -6.606   2.201   0.065  H1   QWY  30  
QWY  H2   H2   H  0  1  N  N  N  16.846  3.221  41.110   -9.057   2.380   0.148  H2   QWY  31  
QWY  H3   H3   H  0  1  N  N  N  17.425  5.573  41.591  -10.442   0.349   0.236  H3   QWY  32  
QWY  H4   H4   H  0  1  N  N  N  17.851  7.137  39.724   -9.385  -1.872   0.242  H4   QWY  33  
QWY  H5   H5   H  0  1  N  N  N  17.698  6.341  37.393   -6.935  -2.074   0.162  H5   QWY  34  
QWY  H6   H6   H  0  1  N  N  N  16.944  2.728  32.431   -1.020   1.326  -0.132  H6   QWY  35  
QWY  H7   H7   H  0  1  N  N  N  15.630  3.880  24.392    7.513   1.269  -1.253  H7   QWY  36  
QWY  H8   H8   H  0  1  N  N  N  16.792  2.712  25.110    6.612   2.687  -0.661  H8   QWY  37  
QWY  H9   H9   H  0  1  N  N  N  18.028  3.667  23.355    8.211   2.447   1.025  H9   QWY  38  
QWY  H10  H10  H  0  1  N  N  N  18.543  4.636  24.778    6.873   1.484   1.687  H10  QWY  39  
QWY  H11  H11  H  0  1  N  N  N  17.840  5.877  22.589    9.153   0.350   0.049  H11  QWY  40  
QWY  H12  H12  H  0  1  N  N  N  16.165  5.481  23.103    9.129   0.392   1.815  H12  QWY  41  
QWY  H13  H13  H  0  1  N  N  N  18.160  6.735  25.037    8.474  -1.797   1.127  H13  QWY  42  
QWY  H14  H14  H  0  1  N  N  N  17.207  7.747  23.899    7.027  -0.977   1.750  H14  QWY  43  
QWY  H15  H15  H  0  1  N  N  N  15.916  7.726  25.892    7.641  -0.823  -1.201  H15  QWY  44  
QWY  H16  H16  H  0  1  N  N  N  15.125  6.506  24.837    6.916  -2.310  -0.536  H16  QWY  45  
QWY  H17  H17  H  0  1  N  N  N  15.968  7.287  27.881    4.608  -2.400  -0.233  H17  QWY  46  
QWY  H18  H18  H  0  1  N  N  N  16.088  6.951  31.538    2.462  -3.212  -0.126  H18  QWY  47  
QWY  H19  H19  H  0  1  N  N  N  16.786  7.562  30.194    0.809  -2.913  -0.067  H19  QWY  48  
#   #
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
QWY  CAS  CBC  SING  N  N   1  
QWY  CAS  CAR  SING  N  N   2  
QWY  CBC  CBB  SING  N  N   3  
QWY  CAR  CAQ  SING  N  N   4  
QWY  CBB  CBA  SING  N  N   5  
QWY  CAQ  CAP  SING  N  N   6  
QWY  CBA  CAP  DOUB  Y  N   7  
QWY  CBA  NAZ  SING  Y  N   8  
QWY  CAP  CAO  SING  Y  N   9  
QWY  NAZ  CAY  DOUB  Y  N  10  
QWY  CAO  CAN  DOUB  Y  N  11  
QWY  CAY  CAN  SING  Y  N  12  
QWY  CAY  SAX  SING  Y  N  13  
QWY  CAN  CAM  SING  Y  N  14  
QWY  SAX  CAL  SING  Y  N  15  
QWY  CAM  NAB  SING  N  N  16  
QWY  CAM  CAL  DOUB  Y  N  17  
QWY  CAL  CAK  SING  N  N  18  
QWY  CAK  OAA  DOUB  N  N  19  
QWY  CAK  NAJ  SING  N  N  20  
QWY  NAJ  CAI  SING  N  N  21  
QWY  CAI  NAH  DOUB  Y  N  22  
QWY  CAI  SAW  SING  Y  N  23  
QWY  NAH  NAG  SING  Y  N  24  
QWY  SAW  CAF  SING  Y  N  25  
QWY  NAG  CAF  DOUB  Y  N  26  
QWY  CAF  CAE  SING  N  N  27  
QWY  CAE  CAV  DOUB  Y  N  28  
QWY  CAE  CAD  SING  Y  N  29  
QWY  CAV  CAU  SING  Y  N  30  
QWY  CAD  CAC  DOUB  Y  N  31  
QWY  CAU  CAT  DOUB  Y  N  32  
QWY  CAC  CAT  SING  Y  N  33  
QWY  CAD  H1   SING  N  N  34  
QWY  CAC  H2   SING  N  N  35  
QWY  CAT  H3   SING  N  N  36  
QWY  CAU  H4   SING  N  N  37  
QWY  CAV  H5   SING  N  N  38  
QWY  NAJ  H6   SING  N  N  39  
QWY  CBB  H7   SING  N  N  40  
QWY  CBB  H8   SING  N  N  41  
QWY  CBC  H9   SING  N  N  42  
QWY  CBC  H10  SING  N  N  43  
QWY  CAS  H11  SING  N  N  44  
QWY  CAS  H12  SING  N  N  45  
QWY  CAR  H13  SING  N  N  46  
QWY  CAR  H14  SING  N  N  47  
QWY  CAQ  H15  SING  N  N  48  
QWY  CAQ  H16  SING  N  N  49  
QWY  CAO  H17  SING  N  N  50  
QWY  NAB  H18  SING  N  N  51  
QWY  NAB  H19  SING  N  N  52  
#   #
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
QWY  SMILES            ACDLabs               12.01  "c1ccccc1c2sc(nn2)NC(=O)c5sc3c(cc4c(n3)CCCCC4)c5N"  
QWY  InChI             InChI                 1.03   "InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)"  
QWY  InChIKey          InChI                 1.03   FGRXYHXHXBKKAK-UHFFFAOYSA-N  
QWY  SMILES_CANONICAL  CACTVS                3.385  "Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5"  
QWY  SMILES            CACTVS                3.385  "Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5"  
QWY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N"  
QWY  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)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
QWY  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide"  
QWY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "6-azanyl-~{N}-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,5,7-tetraene-5-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QWY  "Create component"  2020-01-09  RCSB  
QWY  "Initial release"   2020-07-15  RCSB  
##
