data_QKE
#

_chem_comp.id                                   QKE
_chem_comp.name                                 "(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H22 Cl N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-22
_chem_comp.pdbx_modified_date                   2021-06-25
_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                       375.849
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QKE
_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       6ZGO
_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
QKE  C4   C1   C   0  1  Y  N  N  21.100  -12.186  25.792  -7.003  -2.309   0.041  C4   QKE   1  
QKE  C7   C2   C   0  1  Y  N  N  20.757  -14.357  24.132  -6.007   0.123  -0.818  C7   QKE   2  
QKE  C6   C3   C   0  1  Y  N  N  22.020  -13.820  24.314  -7.370  -0.053  -0.673  C6   QKE   3  
QKE  C9   C4   C   0  1  N  N  N  19.287  -13.376  20.788  -2.131   2.338  -0.543  C9   QKE   4  
QKE  C13  C5   C   0  1  N  N  N  16.380  -11.347  20.509   1.110   1.141   0.574  C13  QKE   5  
QKE  C8   C6   C   0  1  N  N  N  17.483  -13.137  22.527  -1.601   0.087   0.427  C8   QKE   6  
QKE  C18  C7   C   0  1  Y  N  N  12.550   -8.713  23.352   6.321  -0.930  -0.338  C18  QKE   7  
QKE  C16  C8   C   0  1  Y  N  N  12.337  -10.580  22.082   5.657   0.994   0.540  C16  QKE   8  
QKE  C1   C9   C   0  1  N  N  N  18.281  -14.411  24.582  -3.655  -0.727  -0.698  C1   QKE   9  
QKE  C2   C10  C   0  1  Y  N  N  19.647  -13.822  24.778  -5.142  -0.919  -0.540  C2   QKE  10  
QKE  C3   C11  C   0  1  Y  N  N  19.844  -12.737  25.614  -5.640  -2.135  -0.110  C3   QKE  11  
QKE  C5   C12  C   0  1  Y  N  N  22.187  -12.727  25.138  -7.868  -1.269  -0.243  C5   QKE  12  
QKE  C10  C13  C   0  1  N  N  N  19.886  -12.312  19.906  -1.257   3.467  -1.130  C10  QKE  13  
QKE  C11  C14  C   0  1  N  N  N  18.742  -11.356  19.605   0.138   3.183  -0.514  C11  QKE  14  
QKE  C12  C15  C   0  1  N  N  S  17.865  -11.379  20.867   0.155   1.634  -0.483  C12  QKE  15  
QKE  C14  C16  C   0  1  N  N  N  14.319  -10.075  20.464   3.310   0.362   1.275  C14  QKE  16  
QKE  C15  C17  C   0  1  Y  N  N  13.393   -9.892  21.621   4.657   0.102   0.653  C15  QKE  17  
QKE  C17  C18  C   0  1  Y  N  N  11.792   -9.840  23.167   6.729   0.331  -0.100  C17  QKE  18  
QKE  N    N1   N   0  1  N  N  N  16.673  -15.377  22.983  -3.214  -1.255   1.652  N    QKE  19  
QKE  C    C19  C   0  1  N  N  R  17.862  -14.516  23.107  -3.063  -0.221   0.619  C    QKE  20  
QKE  O    O1   O   0  1  N  N  N  16.544  -12.508  22.997  -0.761  -0.709   0.789  O    QKE  21  
QKE  N1   N2   N   0  1  N  N  N  18.186  -12.675  21.478  -1.227   1.248  -0.147  N1   QKE  22  
QKE  N2   N3   N   0  1  N  N  N  15.709  -10.244  20.843   2.382   0.841   0.247  N2   QKE  23  
QKE  O1   O2   O   0  1  N  N  N  15.852  -12.322  19.967   0.732   1.014   1.720  O1   QKE  24  
QKE  O2   O3   O   0  1  Y  N  N  13.559   -8.732  22.383   5.064  -1.062   0.118  O2   QKE  25  
QKE  CL   CL1  CL  0  0  N  N  N  12.509   -7.431  24.482   7.256  -2.173  -1.109  CL   QKE  26  
QKE  H1   H1   H   0  1  N  N  N  21.229  -11.333  26.442  -7.392  -3.259   0.377  H1   QKE  27  
QKE  H2   H2   H   0  1  N  N  N  20.631  -15.206  23.477  -5.618   1.073  -1.154  H2   QKE  28  
QKE  H3   H3   H   0  1  N  N  N  22.871  -14.256  23.812  -8.046   0.761  -0.891  H3   QKE  29  
QKE  H4   H4   H   0  1  N  N  N  18.904  -14.214  20.187  -2.673   2.705   0.329  H4   QKE  30  
QKE  H5   H5   H   0  1  N  N  N  20.028  -13.751  21.510  -2.835   1.982  -1.294  H5   QKE  31  
QKE  H6   H6   H   0  1  N  N  N  11.969  -11.521  21.700   5.643   2.022   0.873  H6   QKE  32  
QKE  H7   H7   H   0  1  N  N  N  17.551  -13.778  25.107  -3.193  -1.677  -0.963  H7   QKE  33  
QKE  H8   H8   H   0  1  N  N  N  18.272  -15.420  25.019  -3.465   0.003  -1.485  H8   QKE  34  
QKE  H9   H9   H   0  1  N  N  N  19.000  -12.312  26.138  -4.964  -2.948   0.108  H9   QKE  35  
QKE  H10  H10  H   0  1  N  N  N  23.168  -12.295  25.271  -8.933  -1.407  -0.130  H10  QKE  36  
QKE  H11  H11  H   0  1  N  N  N  20.274  -12.754  18.977  -1.219   3.398  -2.218  H11  QKE  37  
QKE  H12  H12  H   0  1  N  N  N  20.699  -11.788  20.430  -1.628   4.443  -0.819  H12  QKE  38  
QKE  H13  H13  H   0  1  N  N  N  19.124  -10.342  19.418   0.933   3.569  -1.152  H13  QKE  39  
QKE  H14  H14  H   0  1  N  N  N  18.170  -11.700  18.730   0.212   3.594   0.493  H14  QKE  40  
QKE  H15  H15  H   0  1  N  N  N  18.123  -10.542  21.533   0.435   1.238  -1.459  H15  QKE  41  
QKE  H16  H16  H   0  1  N  N  N  14.242   -9.190  19.816   2.925  -0.561   1.709  H16  QKE  42  
QKE  H17  H17  H   0  1  N  N  N  14.002  -10.967  19.905   3.409   1.117   2.055  H17  QKE  43  
QKE  H18  H18  H   0  1  N  N  N  10.926  -10.119  23.748   7.691   0.754  -0.350  H18  QKE  44  
QKE  H19  H19  H   0  1  N  N  N  16.878  -16.284  23.350  -4.188  -1.434   1.846  H19  QKE  45  
QKE  H20  H20  H   0  1  N  N  N  15.915  -14.974  23.496  -2.736  -2.103   1.387  H20  QKE  46  
QKE  H22  H22  H   0  1  N  N  N  18.695  -14.936  22.523  -3.588   0.682   0.930  H22  QKE  47  
QKE  H23  H23  H   0  1  N  N  N  16.170   -9.524  21.362   2.684   0.943  -0.669  H23  QKE  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
QKE  C11  C10  SING  N  N   1  
QKE  C11  C12  SING  N  N   2  
QKE  C10  C9   SING  N  N   3  
QKE  O1   C13  DOUB  N  N   4  
QKE  C14  N2   SING  N  N   5  
QKE  C14  C15  SING  N  N   6  
QKE  C13  N2   SING  N  N   7  
QKE  C13  C12  SING  N  N   8  
QKE  C9   N1   SING  N  N   9  
QKE  C12  N1   SING  N  N  10  
QKE  N1   C8   SING  N  N  11  
QKE  C15  C16  DOUB  Y  N  12  
QKE  C15  O2   SING  Y  N  13  
QKE  C16  C17  SING  Y  N  14  
QKE  O2   C18  SING  Y  N  15  
QKE  C8   O    DOUB  N  N  16  
QKE  C8   C    SING  N  N  17  
QKE  N    C    SING  N  N  18  
QKE  C    C1   SING  N  N  19  
QKE  C17  C18  DOUB  Y  N  20  
QKE  C18  CL   SING  N  N  21  
QKE  C7   C6   DOUB  Y  N  22  
QKE  C7   C2   SING  Y  N  23  
QKE  C6   C5   SING  Y  N  24  
QKE  C1   C2   SING  N  N  25  
QKE  C2   C3   DOUB  Y  N  26  
QKE  C5   C4   DOUB  Y  N  27  
QKE  C3   C4   SING  Y  N  28  
QKE  C4   H1   SING  N  N  29  
QKE  C7   H2   SING  N  N  30  
QKE  C6   H3   SING  N  N  31  
QKE  C9   H4   SING  N  N  32  
QKE  C9   H5   SING  N  N  33  
QKE  C16  H6   SING  N  N  34  
QKE  C1   H7   SING  N  N  35  
QKE  C1   H8   SING  N  N  36  
QKE  C3   H9   SING  N  N  37  
QKE  C5   H10  SING  N  N  38  
QKE  C10  H11  SING  N  N  39  
QKE  C10  H12  SING  N  N  40  
QKE  C11  H13  SING  N  N  41  
QKE  C11  H14  SING  N  N  42  
QKE  C12  H15  SING  N  N  43  
QKE  C14  H16  SING  N  N  44  
QKE  C14  H17  SING  N  N  45  
QKE  C17  H18  SING  N  N  46  
QKE  N    H19  SING  N  N  47  
QKE  N    H20  SING  N  N  48  
QKE  C    H22  SING  N  N  49  
QKE  N2   H23  SING  N  N  50  
#   #
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
QKE  InChI             InChI                 1.03   "InChI=1S/C19H22ClN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1"  
QKE  InChIKey          InChI                 1.03   XGOKTDLKXWDHGQ-CVEARBPZSA-N  
QKE  SMILES_CANONICAL  CACTVS                3.385  "N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3oc(Cl)cc3"  
QKE  SMILES            CACTVS                3.385  "N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Cl)cc3"  
QKE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(o3)Cl)N"  
QKE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(o3)Cl)N"  
#
_pdbx_chem_comp_identifier.comp_id          QKE
_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~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-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
QKE  "Create component"  2020-06-22  PDBE  
QKE  "Initial release"   2021-06-30  RCSB  
##
