data_QQ5
#

_chem_comp.id                                   QQ5
_chem_comp.name                                 "[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H24 Cl N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-23
_chem_comp.pdbx_modified_date                   2020-08-21
_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                       429.897
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QQ5
_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       6ZUN
_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
QQ5  C4   C1   C   0  1  N  N  N  10.147  -16.092  12.335  -4.098   0.895   1.228  C4    QQ5   1  
QQ5  C7   C2   C   0  1  N  N  N   8.601  -17.076  10.734  -6.007  -0.593   1.598  C7    QQ5   2  
QQ5  C8   C3   C   0  1  N  N  N   7.079  -16.653  10.558  -6.852  -1.177   0.461  C8    QQ5   3  
QQ5  C10  C4   C   0  1  N  N  R   7.557  -14.208  10.482  -4.785  -1.988  -0.689  C10   QQ5   4  
QQ5  C13  C5   C   0  1  Y  N  N   9.752  -14.160  13.847  -2.580   2.296  -0.164  C13   QQ5   5  
QQ5  C15  C6   C   0  1  Y  N  N  11.549  -12.735  14.528  -0.270   1.708  -0.451  C15   QQ5   6  
QQ5  C17  C7   C   0  1  Y  N  N  13.483  -11.912  14.807   1.618   0.620  -0.290  C17   QQ5   7  
QQ5  C20  C8   C   0  1  N  N  N  15.810  -11.414  15.116   3.471  -0.928   0.184  C20   QQ5   8  
QQ5  C21  C9   C   0  1  Y  N  N  16.339  -11.029  13.775   4.933  -1.075  -0.153  C21   QQ5   9  
QQ5  C22  C10  C   0  1  Y  N  N  15.949   -9.797  13.179   5.891  -0.501   0.661  C22   QQ5  10  
QQ5  C24  C11  C   0  1  Y  N  N  17.456  -10.372  11.352   7.614  -1.345  -0.773  C24   QQ5  11  
QQ5  C26  C12  C   0  1  Y  N  N  17.253  -11.839  13.149   5.315  -1.789  -1.273  C26   QQ5  12  
QQ5  C11  C13  C   0  1  N  N  N   8.999  -14.659  10.673  -3.917  -1.414   0.435  C11   QQ5  13  
QQ5  C30  C14  C   0  1  N  N  N   7.487  -12.920   9.658  -4.092  -3.209  -1.298  C30   QQ5  14  
QQ5  C9   C15  C   0  1  N  N  R   6.733  -15.321   9.939  -6.143  -2.404  -0.118  C9    QQ5  15  
QQ5  O12  O1   O   0  1  N  N  N   5.393  -14.938  10.094  -6.944  -2.969  -1.157  O12   QQ5  16  
QQ5  N6   N1   N   0  1  N  N  N   9.273  -15.934  11.328  -4.654  -0.326   1.092  N6    QQ5  17  
QQ5  O5   O2   O   0  1  N  N  N  10.272  -17.196  12.893  -4.690   1.768   1.834  O5    QQ5  18  
QQ5  C3   C16  C   0  1  Y  N  N  10.659  -14.885  13.114  -2.769   1.170   0.647  C3    QQ5  19  
QQ5  C2   C17  C   0  1  Y  N  N  11.997  -14.562  13.126  -1.705   0.311   0.906  C2    QQ5  20  
QQ5  C14  C18  C   0  1  Y  N  N  10.194  -13.053  14.590  -1.340   2.560  -0.711  C14   QQ5  21  
QQ5  O28  O3   O   0  1  N  N  N   9.425  -12.198  15.422  -1.164   3.651  -1.502  O28   QQ5  22  
QQ5  C29  C19  C   0  1  N  N  N   8.059  -12.598  15.577  -2.306   4.481  -1.726  C29   QQ5  23  
QQ5  O16  O4   O   0  1  Y  N  N  12.221  -11.778  15.158   1.028   1.700  -0.831  O16   QQ5  24  
QQ5  C1   C20  C   0  1  Y  N  N  12.455  -13.479  13.807  -0.453   0.576   0.356  C1    QQ5  25  
QQ5  N18  N2   N   0  1  Y  N  N  13.658  -12.967  14.014   0.753  -0.056   0.421  N18   QQ5  26  
QQ5  N19  N3   N   0  1  N  N  N  14.431  -11.066  15.296   2.941   0.277  -0.457  N19   QQ5  27  
QQ5  C23  C21  C   0  1  Y  N  N  16.499   -9.528  11.933   7.233  -0.635   0.351  C23   QQ5  28  
QQ5  CL1  CL1  CL  0  0  N  N  N  16.084   -8.034  11.033   8.436   0.093   1.368  CL27  QQ5  29  
QQ5  C25  C22  C   0  1  Y  N  N  17.868  -11.500  11.956   6.655  -1.924  -1.583  C25   QQ5  30  
QQ5  H1   H1   H   0  1  N  N  N   8.679  -17.951  11.396  -6.457   0.336   1.947  H1    QQ5  31  
QQ5  H2   H2   H   0  1  N  N  N   9.046  -17.314   9.757  -5.955  -1.306   2.421  H2    QQ5  32  
QQ5  H3   H3   H   0  1  N  N  N   6.628  -16.664  11.561  -7.828  -1.469   0.846  H3    QQ5  33  
QQ5  H4   H4   H   0  1  N  N  N   6.605  -17.426   9.935  -6.978  -0.427  -0.320  H4    QQ5  34  
QQ5  H5   H5   H   0  1  N  N  N   7.163  -13.967  11.481  -4.931  -1.231  -1.460  H5    QQ5  35  
QQ5  H6   H6   H   0  1  N  N  N   8.709  -14.438  13.852  -3.409   2.958  -0.367  H6    QQ5  36  
QQ5  H7   H7   H   0  1  N  N  N  15.915  -12.503  15.235   2.926  -1.801  -0.175  H7    QQ5  37  
QQ5  H8   H8   H   0  1  N  N  N  16.404  -10.902  15.887   3.355  -0.846   1.265  H8    QQ5  38  
QQ5  H9   H9   H   0  1  N  N  N  15.268   -9.114  13.665   5.592   0.054   1.538  H9    QQ5  39  
QQ5  H10  H10  H   0  1  N  N  N  17.874  -10.108  10.392   8.661  -1.450  -1.016  H10   QQ5  40  
QQ5  H11  H11  H   0  1  N  N  N  17.504  -12.784  13.608   4.567  -2.242  -1.906  H11   QQ5  41  
QQ5  H12  H12  H   0  1  N  N  N   9.454  -14.709   9.673  -3.695  -2.196   1.161  H12   QQ5  42  
QQ5  H13  H13  H   0  1  N  N  N   9.502  -13.880  11.266  -2.988  -1.026   0.017  H13   QQ5  43  
QQ5  H14  H14  H   0  1  N  N  N   8.120  -12.151  10.124  -3.947  -3.966  -0.527  H14   QQ5  44  
QQ5  H15  H15  H   0  1  N  N  N   7.843  -13.119   8.636  -4.710  -3.617  -2.097  H15   QQ5  45  
QQ5  H16  H16  H   0  1  N  N  N   6.447  -12.565   9.621  -3.124  -2.913  -1.702  H16   QQ5  46  
QQ5  H17  H17  H   0  1  N  N  N   6.952  -15.397   8.864  -5.995  -3.142   0.669  H17   QQ5  47  
QQ5  H18  H18  H   0  1  N  N  N   4.827  -15.623   9.759  -7.821  -3.256  -0.867  H18   QQ5  48  
QQ5  H19  H19  H   0  1  N  N  N  12.696  -15.181  12.584  -1.850  -0.558   1.532  H19   QQ5  49  
QQ5  H20  H20  H   0  1  N  N  N   7.540  -11.884  16.233  -2.668   4.866  -0.773  H20   QQ5  50  
QQ5  H21  H21  H   0  1  N  N  N   7.568  -12.615  14.593  -2.029   5.314  -2.373  H21   QQ5  51  
QQ5  H22  H22  H   0  1  N  N  N   8.020  -13.602  16.024  -3.092   3.896  -2.204  H22   QQ5  52  
QQ5  H23  H23  H   0  1  N  N  N  14.290  -10.178  14.858   3.522   0.834  -0.999  H23   QQ5  53  
QQ5  H24  H24  H   0  1  N  N  N  18.646  -12.116  11.529   6.953  -2.478  -2.461  H24   QQ5  54  
#   #
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
QQ5  C30  C10  SING  N  N   1  
QQ5  C9   O12  SING  N  N   2  
QQ5  C9   C10  SING  N  N   3  
QQ5  C9   C8   SING  N  N   4  
QQ5  C10  C11  SING  N  N   5  
QQ5  C8   C7   SING  N  N   6  
QQ5  C11  N6   SING  N  N   7  
QQ5  C7   N6   SING  N  N   8  
QQ5  CL1  C23  SING  N  N   9  
QQ5  N6   C4   SING  N  N  10  
QQ5  C24  C23  DOUB  Y  N  11  
QQ5  C24  C25  SING  Y  N  12  
QQ5  C23  C22  SING  Y  N  13  
QQ5  C25  C26  DOUB  Y  N  14  
QQ5  C4   O5   DOUB  N  N  15  
QQ5  C4   C3   SING  N  N  16  
QQ5  C3   C2   DOUB  Y  N  17  
QQ5  C3   C13  SING  Y  N  18  
QQ5  C2   C1   SING  Y  N  19  
QQ5  C26  C21  SING  Y  N  20  
QQ5  C22  C21  DOUB  Y  N  21  
QQ5  C21  C20  SING  N  N  22  
QQ5  C1   N18  SING  Y  N  23  
QQ5  C1   C15  DOUB  Y  N  24  
QQ5  C13  C14  DOUB  Y  N  25  
QQ5  N18  C17  DOUB  Y  N  26  
QQ5  C15  C14  SING  Y  N  27  
QQ5  C15  O16  SING  Y  N  28  
QQ5  C14  O28  SING  N  N  29  
QQ5  C17  O16  SING  Y  N  30  
QQ5  C17  N19  SING  N  N  31  
QQ5  C20  N19  SING  N  N  32  
QQ5  O28  C29  SING  N  N  33  
QQ5  C7   H1   SING  N  N  34  
QQ5  C7   H2   SING  N  N  35  
QQ5  C8   H3   SING  N  N  36  
QQ5  C8   H4   SING  N  N  37  
QQ5  C10  H5   SING  N  N  38  
QQ5  C13  H6   SING  N  N  39  
QQ5  C20  H7   SING  N  N  40  
QQ5  C20  H8   SING  N  N  41  
QQ5  C22  H9   SING  N  N  42  
QQ5  C24  H10  SING  N  N  43  
QQ5  C26  H11  SING  N  N  44  
QQ5  C11  H12  SING  N  N  45  
QQ5  C11  H13  SING  N  N  46  
QQ5  C30  H14  SING  N  N  47  
QQ5  C30  H15  SING  N  N  48  
QQ5  C30  H16  SING  N  N  49  
QQ5  C9   H17  SING  N  N  50  
QQ5  O12  H18  SING  N  N  51  
QQ5  C2   H19  SING  N  N  52  
QQ5  C29  H20  SING  N  N  53  
QQ5  C29  H21  SING  N  N  54  
QQ5  C29  H22  SING  N  N  55  
QQ5  N19  H23  SING  N  N  56  
QQ5  C25  H24  SING  N  N  57  
#   #
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
QQ5  InChI             InChI                 1.03   "InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-18(13)27)21(28)15-9-17-20(19(10-15)29-2)30-22(25-17)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,18,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,18-/m1/s1"  
QQ5  InChIKey          InChI                 1.03   FGVGNBBKQBWTHH-FZKQIMNGSA-N  
QQ5  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[C@@H](O)[C@H](C)C4"  
QQ5  SMILES            CACTVS                3.385  "COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[CH](O)[CH](C)C4"  
QQ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1CN(CC[C@H]1O)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl"  
QQ5  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CN(CCC1O)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          QQ5
_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-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QQ5  "Create component"  2020-07-23  PDBE  
QQ5  "Initial release"   2020-08-26  RCSB  
##
