data_JQT
#

_chem_comp.id                                   JQT
_chem_comp.name                                 "(2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C36 H33 Cl N2 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-20
_chem_comp.pdbx_modified_date                   2019-03-29
_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                       641.109
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JQT
_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       6R3K
_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
JQT  C02  C1   C   0  1  N  N  N   -2.709  18.534  -28.273  -3.677   5.915  -1.997  C02  JQT   1  
JQT  C03  C2   C   0  1  Y  N  N   -1.947  17.532  -27.285  -3.478   5.069  -0.859  C03  JQT   2  
JQT  C04  C3   C   0  1  Y  N  N   -0.587  17.721  -27.047  -3.911   5.478   0.404  C04  JQT   3  
JQT  C05  C4   C   0  1  Y  N  N    0.142  16.896  -26.236  -3.716   4.658   1.496  C05  JQT   4  
JQT  C06  C5   C   0  1  Y  N  N   -0.408  15.853  -25.595  -3.093   3.433   1.342  C06  JQT   5  
JQT  C07  C6   C   0  1  Y  N  N   -1.735  15.674  -25.788  -2.660   3.021   0.094  C07  JQT   6  
JQT  C08  C7   C   0  1  Y  N  N   -2.476  16.504  -26.637  -2.855   3.828  -1.008  C08  JQT   7  
JQT  C09  C8   C   0  1  N  N  N   -2.361  14.520  -25.085  -1.982   1.685  -0.064  C09  JQT   8  
JQT  C11  C9   C   0  1  Y  N  N   -1.724  12.280  -24.563  -2.513  -0.590  -0.506  C11  JQT   9  
JQT  C12  C10  C   0  1  Y  N  N   -0.723  11.250  -24.603  -3.411  -1.612  -0.779  C12  JQT  10  
JQT  C13  C11  C   0  1  Y  N  N   -0.983  10.069  -23.964  -2.955  -2.905  -0.957  C13  JQT  11  
JQT  C14  C12  C   0  1  Y  N  N   -2.162   9.814  -23.273  -1.604  -3.182  -0.865  C14  JQT  12  
JQT  C15  C13  C   0  1  Y  N  N   -3.159  10.845  -23.234  -0.702  -2.162  -0.592  C15  JQT  13  
JQT  C16  C14  C   0  1  Y  N  N   -2.914  12.075  -23.895  -1.157  -0.865  -0.413  C16  JQT  14  
JQT  C18  C15  C   0  1  N  N  N   -5.395  11.412  -23.031   1.497  -1.337  -0.218  C18  JQT  15  
JQT  C19  C16  C   0  1  Y  N  N   -6.666  10.916  -22.306   2.920  -1.827  -0.154  C19  JQT  16  
JQT  C20  C17  C   0  1  Y  N  N   -7.967  11.162  -22.755   3.943  -0.940   0.114  C20  JQT  17  
JQT  C21  C18  C   0  1  Y  N  N   -9.047  10.625  -22.082   5.259  -1.395   0.172  C21  JQT  18  
JQT  C22  C19  C   0  1  Y  N  N   -8.787   9.895  -20.993   5.534  -2.744  -0.041  C22  JQT  19  
JQT  C23  C20  C   0  1  Y  N  N   -7.548   9.624  -20.526   4.503  -3.623  -0.308  C23  JQT  20  
JQT  C24  C21  C   0  1  Y  N  N   -6.482  10.144  -21.200   3.199  -3.167  -0.360  C24  JQT  21  
JQT  C25  C22  C   0  1  Y  N  N  -10.402  10.790  -22.381   6.363  -0.446   0.459  C25  JQT  22  
JQT  C26  C23  C   0  1  Y  N  N  -10.996  10.418  -23.615   6.336   0.325   1.620  C26  JQT  23  
JQT  C27  C24  C   0  1  Y  N  N  -12.335  10.615  -23.823   7.363   1.207   1.885  C27  JQT  24  
JQT  C28  C25  C   0  1  Y  N  N  -13.064  11.139  -22.838   8.424   1.332   0.998  C28  JQT  25  
JQT  C29  C26  C   0  1  Y  N  N  -12.518  11.502  -21.601   8.456   0.562  -0.160  C29  JQT  26  
JQT  C30  C27  C   0  1  Y  N  N  -11.187  11.337  -21.412   7.430  -0.328  -0.428  C30  JQT  27  
JQT  C32  C28  C   0  1  N  N  N  -15.191  11.653  -21.943  10.650   2.044   0.558  C32  JQT  28  
JQT  C33  C29  C   0  1  N  N  N  -14.528  12.509  -20.930  10.316   1.832  -0.924  C33  JQT  29  
JQT  C35  C30  C   0  1  N  N  N   -8.255  11.993  -23.968   3.637   0.518   0.342  C35  JQT  30  
JQT  C36  C31  C   0  1  N  N  N    0.619  11.396  -25.388  -4.884  -1.313  -0.880  C36  JQT  31  
JQT  C38  C32  C   0  1  N  N  N    1.063   9.633  -26.578  -5.573  -2.473   1.136  C38  JQT  32  
JQT  C39  C33  C   0  1  N  N  R    0.661   9.367  -27.834  -7.053  -2.641   1.537  C39  JQT  33  
JQT  C40  C34  C   0  1  N  N  N   -0.137  10.591  -28.281  -7.572  -1.180   1.583  C40  JQT  34  
JQT  C41  C35  C   0  1  N  N  S    0.613  11.391  -27.604  -6.783  -0.531   0.418  C41  JQT  35  
JQT  C42  C36  C   0  1  N  N  N    0.354  12.861  -28.129  -6.667   0.956   0.627  C42  JQT  36  
JQT  N01  N1   N   0  1  N  N  N   -3.179  19.272  -29.023  -3.835   6.587  -2.899  N01  JQT  37  
JQT  N37  N2   N   0  1  N  N  N    0.361  10.875  -26.247  -5.448  -1.164   0.468  N37  JQT  38  
JQT  O10  O1   O   0  1  N  N  N   -1.460  13.462  -25.222  -2.962   0.682  -0.336  O10  JQT  39  
JQT  O17  O2   O   0  1  N  N  N   -4.325  10.670  -22.578   0.627  -2.435  -0.501  O17  JQT  40  
JQT  O31  O3   O   0  1  N  N  N  -14.378  11.339  -22.956   9.422   2.214   1.275  O31  JQT  41  
JQT  O34  O4   O   0  1  N  N  N  -13.364  12.004  -20.616   9.493   0.666  -1.036  O34  JQT  42  
JQT  O43  O5   O   0  1  N  N  N    1.836   9.360  -28.716  -7.760  -3.401   0.554  O43  JQT  43  
JQT  O44  O6   O   0  1  N  N  N    1.011  13.771  -27.811  -7.773   1.715   0.682  O44  JQT  44  
JQT  O45  O7   O   0  1  N  N  N   -0.454  13.094  -29.057  -5.578   1.467   0.746  O45  JQT  45  
JQT  CL   CL1  CL  0  0  N  N  N   -2.275   8.266  -22.496  -1.034  -4.806  -1.089  CL   JQT  46  
JQT  H1   H1   H   0  1  N  N  N   -0.089  18.553  -27.522  -4.397   6.435   0.525  H1   JQT  47  
JQT  H2   H2   H   0  1  N  N  N    1.196  17.090  -26.107  -4.051   4.973   2.473  H2   JQT  48  
JQT  H3   H3   H   0  1  N  N  N    0.173  15.197  -24.964  -2.942   2.795   2.201  H3   JQT  49  
JQT  H4   H4   H   0  1  N  N  N   -3.528  16.297  -26.770  -2.521   3.503  -1.982  H4   JQT  50  
JQT  H5   H5   H   0  1  N  N  N   -2.516  14.757  -24.022  -1.272   1.733  -0.890  H5   JQT  51  
JQT  H6   H6   H   0  1  N  N  N   -3.325  14.265  -25.549  -1.452   1.436   0.856  H6   JQT  52  
JQT  H7   H7   H   0  1  N  N  N   -0.232   9.293  -23.998  -3.655  -3.699  -1.169  H7   JQT  53  
JQT  H8   H8   H   0  1  N  N  N   -3.661  12.854  -23.876  -0.458  -0.070  -0.201  H8   JQT  54  
JQT  H9   H9   H   0  1  N  N  N   -5.231  12.477  -22.809   1.222  -0.893   0.740  H9   JQT  55  
JQT  H10  H10  H   0  1  N  N  N   -5.509  11.277  -24.117   1.405  -0.588  -1.004  H10  JQT  56  
JQT  H11  H11  H   0  1  N  N  N   -9.627   9.493  -20.447   6.552  -3.102   0.003  H11  JQT  57  
JQT  H12  H12  H   0  1  N  N  N   -7.406   9.014  -19.646   4.716  -4.669  -0.473  H12  JQT  58  
JQT  H13  H13  H   0  1  N  N  N   -5.480   9.941  -20.852   2.395  -3.858  -0.565  H13  JQT  59  
JQT  H14  H14  H   0  1  N  N  N  -10.390   9.978  -24.393   5.512   0.231   2.312  H14  JQT  60  
JQT  H15  H15  H   0  1  N  N  N  -12.791  10.351  -24.766   7.340   1.804   2.784  H15  JQT  61  
JQT  H16  H16  H   0  1  N  N  N  -10.741  11.644  -20.478   7.456  -0.928  -1.325  H16  JQT  62  
JQT  H17  H17  H   0  1  N  N  N  -16.063  12.191  -22.344  11.182   1.173   0.943  H17  JQT  63  
JQT  H18  H18  H   0  1  N  N  N  -15.524  10.724  -21.457  11.270   2.933   0.672  H18  JQT  64  
JQT  H19  H19  H   0  1  N  N  N  -14.389  13.520  -21.341   9.779   2.700  -1.308  H19  JQT  65  
JQT  H20  H20  H   0  1  N  N  N  -15.157  12.563  -20.029  11.236   1.689  -1.492  H20  JQT  66  
JQT  H21  H21  H   0  1  N  N  N   -8.277  11.348  -24.858   3.541   0.705   1.411  H21  JQT  67  
JQT  H22  H22  H   0  1  N  N  N   -9.230  12.488  -23.850   4.446   1.126  -0.062  H22  JQT  68  
JQT  H23  H23  H   0  1  N  N  N   -7.469  12.754  -24.086   2.704   0.776  -0.158  H23  JQT  69  
JQT  H24  H24  H   0  1  N  N  N    1.461  10.926  -24.858  -5.030  -0.388  -1.439  H24  JQT  70  
JQT  H25  H25  H   0  1  N  N  N    0.861  12.448  -25.600  -5.387  -2.132  -1.395  H25  JQT  71  
JQT  H26  H26  H   0  1  N  N  N    0.772   8.823  -25.893  -4.943  -2.497   2.025  H26  JQT  72  
JQT  H27  H27  H   0  1  N  N  N    2.153   9.775  -26.536  -5.278  -3.268   0.451  H27  JQT  73  
JQT  H28  H28  H   0  1  N  N  N    0.066   8.447  -27.932  -7.136  -3.111   2.517  H28  JQT  74  
JQT  H29  H29  H   0  1  N  N  N   -0.102  10.767  -29.366  -8.645  -1.140   1.397  H29  JQT  75  
JQT  H30  H30  H   0  1  N  N  N   -1.184  10.580  -27.945  -7.324  -0.707   2.533  H30  JQT  76  
JQT  H31  H31  H   0  1  N  N  N    1.668  11.178  -27.833  -7.268  -0.745  -0.534  H31  JQT  77  
JQT  H33  H33  H   0  1  N  N  N    2.390   8.620  -28.500  -7.423  -4.300   0.435  H33  JQT  78  
JQT  H34  H34  H   0  1  N  N  N    0.786  14.525  -28.343  -7.648   2.664   0.818  H34  JQT  79  
#   #
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
JQT  O45  C42  DOUB  N  N   1  
JQT  N01  C02  TRIP  N  N   2  
JQT  O43  C39  SING  N  N   3  
JQT  C40  C39  SING  N  N   4  
JQT  C40  C41  SING  N  N   5  
JQT  C02  C03  SING  N  N   6  
JQT  C42  O44  SING  N  N   7  
JQT  C42  C41  SING  N  N   8  
JQT  C39  C38  SING  N  N   9  
JQT  C41  N37  SING  N  N  10  
JQT  C03  C04  DOUB  Y  N  11  
JQT  C03  C08  SING  Y  N  12  
JQT  C04  C05  SING  Y  N  13  
JQT  C08  C07  DOUB  Y  N  14  
JQT  C38  N37  SING  N  N  15  
JQT  N37  C36  SING  N  N  16  
JQT  C05  C06  DOUB  Y  N  17  
JQT  C07  C06  SING  Y  N  18  
JQT  C07  C09  SING  N  N  19  
JQT  C36  C12  SING  N  N  20  
JQT  O10  C09  SING  N  N  21  
JQT  O10  C11  SING  N  N  22  
JQT  C12  C11  DOUB  Y  N  23  
JQT  C12  C13  SING  Y  N  24  
JQT  C11  C16  SING  Y  N  25  
JQT  C35  C20  SING  N  N  26  
JQT  C13  C14  DOUB  Y  N  27  
JQT  C16  C15  DOUB  Y  N  28  
JQT  C27  C26  DOUB  Y  N  29  
JQT  C27  C28  SING  Y  N  30  
JQT  C26  C25  SING  Y  N  31  
JQT  C14  C15  SING  Y  N  32  
JQT  C14  CL   SING  N  N  33  
JQT  C15  O17  SING  N  N  34  
JQT  C18  O17  SING  N  N  35  
JQT  C18  C19  SING  N  N  36  
JQT  O31  C28  SING  N  N  37  
JQT  O31  C32  SING  N  N  38  
JQT  C28  C29  DOUB  Y  N  39  
JQT  C20  C19  DOUB  Y  N  40  
JQT  C20  C21  SING  Y  N  41  
JQT  C25  C21  SING  N  N  42  
JQT  C25  C30  DOUB  Y  N  43  
JQT  C19  C24  SING  Y  N  44  
JQT  C21  C22  DOUB  Y  N  45  
JQT  C32  C33  SING  N  N  46  
JQT  C29  C30  SING  Y  N  47  
JQT  C29  O34  SING  N  N  48  
JQT  C24  C23  DOUB  Y  N  49  
JQT  C22  C23  SING  Y  N  50  
JQT  C33  O34  SING  N  N  51  
JQT  C04  H1   SING  N  N  52  
JQT  C05  H2   SING  N  N  53  
JQT  C06  H3   SING  N  N  54  
JQT  C08  H4   SING  N  N  55  
JQT  C09  H5   SING  N  N  56  
JQT  C09  H6   SING  N  N  57  
JQT  C13  H7   SING  N  N  58  
JQT  C16  H8   SING  N  N  59  
JQT  C18  H9   SING  N  N  60  
JQT  C18  H10  SING  N  N  61  
JQT  C22  H11  SING  N  N  62  
JQT  C23  H12  SING  N  N  63  
JQT  C24  H13  SING  N  N  64  
JQT  C26  H14  SING  N  N  65  
JQT  C27  H15  SING  N  N  66  
JQT  C30  H16  SING  N  N  67  
JQT  C32  H17  SING  N  N  68  
JQT  C32  H18  SING  N  N  69  
JQT  C33  H19  SING  N  N  70  
JQT  C33  H20  SING  N  N  71  
JQT  C35  H21  SING  N  N  72  
JQT  C35  H22  SING  N  N  73  
JQT  C35  H23  SING  N  N  74  
JQT  C36  H24  SING  N  N  75  
JQT  C36  H25  SING  N  N  76  
JQT  C38  H26  SING  N  N  77  
JQT  C38  H27  SING  N  N  78  
JQT  C39  H28  SING  N  N  79  
JQT  C40  H29  SING  N  N  80  
JQT  C40  H30  SING  N  N  81  
JQT  C41  H31  SING  N  N  82  
JQT  O43  H33  SING  N  N  83  
JQT  O44  H34  SING  N  N  84  
#   #
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
JQT  InChI             InChI                 1.03   "InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31+/m1/s1"  
JQT  InChIKey          InChI                 1.03   QBXVXKRWOVBUDB-MVSFAKPFSA-N  
JQT  SMILES_CANONICAL  CACTVS                3.385  "Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5"  
JQT  SMILES            CACTVS                3.385  "Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5"  
JQT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5C[C@@H](C[C@H]5C(=O)O)O)OCc6cccc(c6)C#N"  
JQT  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5CC(CC5C(=O)O)O)OCc6cccc(c6)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          JQT
_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},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JQT  "Create component"  2019-03-20  RCSB  
JQT  "Initial release"   2019-04-03  RCSB  
##
