data_OJT
#

_chem_comp.id                                   OJT
_chem_comp.name                                 "(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C36 H36 Cl2 N4 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-17
_chem_comp.pdbx_modified_date                   2020-11-13
_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                       707.666
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OJT
_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       6YBG
_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
OJT  C1   C1   C   0  1  N  N  R  27.218   0.063   8.926  -0.271   3.104  -1.309  C1   OJT   1  
OJT  C2   C2   C   0  1  N  N  N  27.828   1.318   9.505  -1.584   2.838  -0.570  C2   OJT   2  
OJT  C3   C3   C   0  1  Y  N  N  27.335   1.540  10.911  -1.360   2.972   0.915  C3   OJT   3  
OJT  C4   C4   C   0  1  Y  N  N  27.834   0.752  11.959  -1.434   4.219   1.518  C4   OJT   4  
OJT  O1   O1   O   0  1  N  N  N  28.765  -0.158  11.578  -1.708   5.321   0.772  O1   OJT   5  
OJT  C5   C5   C   0  1  N  N  N  29.406  -0.947  12.581  -1.769   6.572   1.461  C5   OJT   6  
OJT  C6   C6   C   0  1  Y  N  N  27.367   0.917  13.252  -1.228   4.339   2.885  C6   OJT   7  
OJT  C7   C7   C   0  1  Y  N  N  26.411   1.886  13.509  -0.950   3.216   3.641  C7   OJT   8  
OJT  C8   C8   C   0  1  Y  N  N  25.918   2.675  12.491  -0.877   1.975   3.037  C8   OJT   9  
OJT  C9   C9   C   0  1  Y  N  N  26.389   2.508  11.200  -1.087   1.852   1.676  C9   OJT  10  
OJT  O2   O2   O   0  1  N  N  N  25.793   0.275   8.871   0.677   2.088  -0.977  O2   OJT  11  
OJT  C10  C10  C   0  1  Y  N  N  25.042  -0.707   8.376   1.985   2.440  -0.991  C10  OJT  12  
OJT  N1   N1   N   0  1  Y  N  N  25.579  -1.879   8.150   2.345   3.675  -1.302  N1   OJT  13  
OJT  C11  C11  C   0  1  Y  N  N  24.801  -2.869   7.685   3.616   4.032  -1.320  C11  OJT  14  
OJT  N2   N2   N   0  1  Y  N  N  23.523  -2.736   7.366   4.583   3.190  -1.034  N2   OJT  15  
OJT  C12  C12  C   0  1  Y  N  N  22.993  -1.522   7.565   4.318   1.919  -0.707  C12  OJT  16  
OJT  C13  C13  C   0  1  Y  N  N  23.700  -0.468   8.090   2.987   1.493  -0.668  C13  OJT  17  
OJT  C14  C14  C   0  1  Y  N  N  22.842   0.711   8.209   2.868   0.091  -0.297  C14  OJT  18  
OJT  C15  C15  C   0  1  Y  N  N  21.576   0.514   7.717   4.056  -0.521  -0.065  C15  OJT  19  
OJT  S1   S1   S   0  1  Y  N  N  21.352  -1.135   7.240   5.391   0.594  -0.283  S1   OJT  20  
OJT  C16  C16  C   0  1  Y  N  N  20.426   1.431   7.566   4.204  -1.936   0.325  C16  OJT  21  
OJT  C17  C17  C   0  1  Y  N  N  19.127   0.993   7.842   3.548  -2.935  -0.398  C17  OJT  22  
OJT  C18  C18  C   0  1  Y  N  N  18.049   1.855   7.734   3.692  -4.258  -0.027  C18  OJT  23  
OJT  CL1  CL1  CL  0  0  N  N  N  16.453   1.246   8.059   2.878  -5.502  -0.923  CL1  OJT  24  
OJT  C19  C19  C   0  1  Y  N  N  18.216   3.160   7.356   4.484  -4.594   1.058  C19  OJT  25  
OJT  C20  C20  C   0  1  Y  N  N  19.496   3.601   7.081   5.136  -3.608   1.778  C20  OJT  26  
OJT  C21  C21  C   0  1  Y  N  N  20.594   2.755   7.171   5.006  -2.284   1.415  C21  OJT  27  
OJT  C22  C22  C   0  1  Y  N  N  23.290   2.003   8.754   1.567  -0.606  -0.184  C22  OJT  28  
OJT  C23  C23  C   0  1  Y  N  N  22.809   2.465   9.986   0.886  -0.621   1.034  C23  OJT  29  
OJT  C24  C24  C   0  1  N  N  N  21.912   1.598  10.830   1.474   0.071   2.237  C24  OJT  30  
OJT  C25  C25  C   0  1  Y  N  N  23.202   3.726  10.430  -0.327  -1.271   1.135  C25  OJT  31  
OJT  CL2  CL2  CL  0  0  N  N  N  22.667   4.330  11.963  -1.176  -1.291   2.649  CL2  OJT  32  
OJT  C26  C26  C   0  1  Y  N  N  24.040   4.538   9.679  -0.870  -1.909   0.027  C26  OJT  33  
OJT  O3   O3   O   0  1  N  N  N  24.388   5.722  10.261  -2.066  -2.547   0.130  O3   OJT  34  
OJT  C27  C27  C   0  1  N  N  N  25.385   6.517   9.612  -2.566  -3.182  -1.049  C27  OJT  35  
OJT  C28  C28  C   0  1  N  N  N  25.765   7.674  10.505  -3.911  -3.843  -0.740  C28  OJT  36  
OJT  N3   N3   N   0  1  N  N  N  24.691   8.665  10.677  -4.899  -2.809  -0.407  N3   OJT  37  
OJT  C29  C29  C   0  1  N  N  N  25.191  10.057  10.695  -6.131  -3.410   0.123  C29  OJT  38  
OJT  C30  C30  C   0  1  N  N  N  24.058  11.046  10.879  -7.102  -2.300   0.532  C30  OJT  39  
OJT  N4   N4   N   0  1  N  N  N  23.282  10.773  12.093  -7.392  -1.452  -0.633  N4   OJT  40  
OJT  C31  C31  C   0  1  N  N  N  22.190  11.736  12.266  -8.380  -0.419  -0.299  C31  OJT  41  
OJT  C32  C32  C   0  1  N  N  N  22.775   9.402  12.058  -6.160  -0.851  -1.163  C32  OJT  42  
OJT  C33  C33  C   0  1  N  N  N  23.905   8.409  11.906  -5.189  -1.962  -1.572  C33  OJT  43  
OJT  C34  C34  C   0  1  Y  N  N  24.476   4.082   8.441  -0.195  -1.894  -1.186  C34  OJT  44  
OJT  C35  C35  C   0  1  Y  N  N  24.099   2.831   7.984   1.016  -1.243  -1.296  C35  OJT  45  
OJT  C36  C36  C   0  1  N  N  N  27.807  -0.182   7.549  -0.521   3.092  -2.795  C36  OJT  46  
OJT  O4   O4   O   0  1  N  N  N  28.720  -1.016   7.524  -1.304   4.029  -3.352  O4   OJT  47  
OJT  O5   O5   O   0  1  N  N  N  27.368   0.399   6.515  -0.016   2.238  -3.485  O5   OJT  48  
OJT  H1   H1   H   0  1  N  N  N  27.452  -0.791   9.578   0.121   4.078  -1.015  H1   OJT  49  
OJT  H2   H2   H   0  1  N  N  N  28.923   1.217   9.517  -2.335   3.560  -0.890  H2   OJT  50  
OJT  H3   H3   H   0  1  N  N  N  27.546   2.179   8.882  -1.930   1.829  -0.795  H3   OJT  51  
OJT  H4   H4   H   0  1  N  N  N  30.127  -1.629  12.107  -0.809   6.772   1.936  H4   OJT  52  
OJT  H5   H5   H   0  1  N  N  N  29.934  -0.287  13.285  -1.995   7.367   0.750  H5   OJT  53  
OJT  H6   H6   H   0  1  N  N  N  28.650  -1.533  13.125  -2.549   6.531   2.220  H6   OJT  54  
OJT  H7   H7   H   0  1  N  N  N  27.744   0.297  14.052  -1.285   5.308   3.357  H7   OJT  55  
OJT  H8   H8   H   0  1  N  N  N  26.048   2.025  14.517  -0.790   3.309   4.706  H8   OJT  56  
OJT  H9   H9   H   0  1  N  N  N  25.166   3.421  12.700  -0.659   1.099   3.631  H9   OJT  57  
OJT  H10  H10  H   0  1  N  N  N  26.014   3.141  10.409  -1.034   0.881   1.207  H10  OJT  58  
OJT  H11  H11  H   0  1  N  N  N  25.250  -3.844   7.562   3.870   5.049  -1.579  H11  OJT  59  
OJT  H12  H12  H   0  1  N  N  N  18.963  -0.031   8.143   2.930  -2.674  -1.244  H12  OJT  60  
OJT  H13  H13  H   0  1  N  N  N  17.370   3.827   7.275   4.594  -5.629   1.343  H13  OJT  61  
OJT  H14  H14  H   0  1  N  N  N  19.647   4.630   6.789   5.756  -3.877   2.620  H14  OJT  62  
OJT  H15  H15  H   0  1  N  N  N  21.580   3.125   6.934   5.516  -1.516   1.978  H15  OJT  63  
OJT  H16  H16  H   0  1  N  N  N  22.525   0.978  11.500   1.129   1.105   2.265  H16  OJT  64  
OJT  H17  H17  H   0  1  N  N  N  21.245   2.235  11.429   1.156  -0.443   3.143  H17  OJT  65  
OJT  H18  H18  H   0  1  N  N  N  21.310   0.948  10.177   2.562   0.053   2.171  H18  OJT  66  
OJT  H19  H19  H   0  1  N  N  N  26.274   5.900   9.413  -2.698  -2.438  -1.834  H19  OJT  67  
OJT  H20  H20  H   0  1  N  N  N  24.986   6.902   8.662  -1.856  -3.940  -1.382  H20  OJT  68  
OJT  H21  H21  H   0  1  N  N  N  26.032   7.276  11.495  -4.249  -4.402  -1.613  H21  OJT  69  
OJT  H22  H22  H   0  1  N  N  N  26.637   8.180  10.066  -3.796  -4.523   0.104  H22  OJT  70  
OJT  H24  H24  H   0  1  N  N  N  25.904  10.171  11.524  -6.592  -4.032  -0.645  H24  OJT  71  
OJT  H25  H25  H   0  1  N  N  N  25.699  10.268   9.743  -5.892  -4.023   0.993  H25  OJT  72  
OJT  H26  H26  H   0  1  N  N  N  24.479  12.060  10.947  -8.028  -2.743   0.898  H26  OJT  73  
OJT  H27  H27  H   0  1  N  N  N  23.388  10.985  10.008  -6.652  -1.695   1.319  H27  OJT  74  
OJT  H29  H29  H   0  1  N  N  N  21.633  11.499  13.184  -7.992   0.210   0.502  H29  OJT  75  
OJT  H30  H30  H   0  1  N  N  N  22.606  12.752  12.341  -8.576   0.194  -1.179  H30  OJT  76  
OJT  H31  H31  H   0  1  N  N  N  21.512  11.681  11.402  -9.306  -0.893   0.027  H31  OJT  77  
OJT  H32  H32  H   0  1  N  N  N  22.086   9.295  11.207  -6.399  -0.239  -2.032  H32  OJT  78  
OJT  H33  H33  H   0  1  N  N  N  22.237   9.194  12.994  -5.699  -0.230  -0.395  H33  OJT  79  
OJT  H34  H34  H   0  1  N  N  N  23.484   7.394  11.856  -4.263  -1.518  -1.938  H34  OJT  80  
OJT  H35  H35  H   0  1  N  N  N  24.570   8.488  12.779  -5.639  -2.567  -2.359  H35  OJT  81  
OJT  H36  H36  H   0  1  N  N  N  25.112   4.707   7.832  -0.620  -2.391  -2.046  H36  OJT  82  
OJT  H37  H37  H   0  1  N  N  N  24.438   2.493   7.016   1.540  -1.233  -2.240  H37  OJT  83  
OJT  H38  H38  H   0  1  N  N  N  29.017  -1.135   6.629  -1.434   3.980  -4.309  H38  OJT  84  
#   #
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
OJT  O5   C36  DOUB  N  N   1  
OJT  C20  C21  DOUB  Y  N   2  
OJT  C20  C19  SING  Y  N   3  
OJT  C21  C16  SING  Y  N   4  
OJT  S1   C12  SING  Y  N   5  
OJT  S1   C15  SING  Y  N   6  
OJT  C19  C18  DOUB  Y  N   7  
OJT  N2   C12  DOUB  Y  N   8  
OJT  N2   C11  SING  Y  N   9  
OJT  O4   C36  SING  N  N  10  
OJT  C36  C1   SING  N  N  11  
OJT  C12  C13  SING  Y  N  12  
OJT  C16  C15  SING  N  N  13  
OJT  C16  C17  DOUB  Y  N  14  
OJT  C11  N1   DOUB  Y  N  15  
OJT  C15  C14  DOUB  Y  N  16  
OJT  C18  C17  SING  Y  N  17  
OJT  C18  CL1  SING  N  N  18  
OJT  C35  C34  DOUB  Y  N  19  
OJT  C35  C22  SING  Y  N  20  
OJT  C13  C14  SING  Y  N  21  
OJT  C13  C10  DOUB  Y  N  22  
OJT  N1   C10  SING  Y  N  23  
OJT  C14  C22  SING  N  N  24  
OJT  C10  O2   SING  N  N  25  
OJT  C34  C26  SING  Y  N  26  
OJT  C22  C23  DOUB  Y  N  27  
OJT  O2   C1   SING  N  N  28  
OJT  C1   C2   SING  N  N  29  
OJT  C2   C3   SING  N  N  30  
OJT  C27  O3   SING  N  N  31  
OJT  C27  C28  SING  N  N  32  
OJT  C26  O3   SING  N  N  33  
OJT  C26  C25  DOUB  Y  N  34  
OJT  C23  C25  SING  Y  N  35  
OJT  C23  C24  SING  N  N  36  
OJT  C25  CL2  SING  N  N  37  
OJT  C28  N3   SING  N  N  38  
OJT  N3   C29  SING  N  N  39  
OJT  N3   C33  SING  N  N  40  
OJT  C29  C30  SING  N  N  41  
OJT  C30  N4   SING  N  N  42  
OJT  C3   C9   DOUB  Y  N  43  
OJT  C3   C4   SING  Y  N  44  
OJT  C9   C8   SING  Y  N  45  
OJT  O1   C4   SING  N  N  46  
OJT  O1   C5   SING  N  N  47  
OJT  C33  C32  SING  N  N  48  
OJT  C4   C6   DOUB  Y  N  49  
OJT  C32  N4   SING  N  N  50  
OJT  N4   C31  SING  N  N  51  
OJT  C8   C7   DOUB  Y  N  52  
OJT  C6   C7   SING  Y  N  53  
OJT  C1   H1   SING  N  N  54  
OJT  C2   H2   SING  N  N  55  
OJT  C2   H3   SING  N  N  56  
OJT  C5   H4   SING  N  N  57  
OJT  C5   H5   SING  N  N  58  
OJT  C5   H6   SING  N  N  59  
OJT  C6   H7   SING  N  N  60  
OJT  C7   H8   SING  N  N  61  
OJT  C8   H9   SING  N  N  62  
OJT  C9   H10  SING  N  N  63  
OJT  C11  H11  SING  N  N  64  
OJT  C17  H12  SING  N  N  65  
OJT  C19  H13  SING  N  N  66  
OJT  C20  H14  SING  N  N  67  
OJT  C21  H15  SING  N  N  68  
OJT  C24  H16  SING  N  N  69  
OJT  C24  H17  SING  N  N  70  
OJT  C24  H18  SING  N  N  71  
OJT  C27  H19  SING  N  N  72  
OJT  C27  H20  SING  N  N  73  
OJT  C28  H21  SING  N  N  74  
OJT  C28  H22  SING  N  N  75  
OJT  C29  H24  SING  N  N  76  
OJT  C29  H25  SING  N  N  77  
OJT  C30  H26  SING  N  N  78  
OJT  C30  H27  SING  N  N  79  
OJT  C31  H29  SING  N  N  80  
OJT  C31  H30  SING  N  N  81  
OJT  C31  H31  SING  N  N  82  
OJT  C32  H32  SING  N  N  83  
OJT  C32  H33  SING  N  N  84  
OJT  C33  H34  SING  N  N  85  
OJT  C33  H35  SING  N  N  86  
OJT  C34  H36  SING  N  N  87  
OJT  C35  H37  SING  N  N  88  
OJT  O4   H38  SING  N  N  89  
#   #
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
OJT  InChI             InChI                 1.03   "InChI=1S/C36H36Cl2N4O5S/c1-22-26(11-12-28(32(22)38)46-18-17-42-15-13-41(2)14-16-42)30-31-34(47-29(36(43)44)20-23-7-4-5-10-27(23)45-3)39-21-40-35(31)48-33(30)24-8-6-9-25(37)19-24/h4-12,19,21,29H,13-18,20H2,1-3H3,(H,43,44)/t29-/m1/s1"  
OJT  InChIKey          InChI                 1.03   ZDIFLDSDDULOSG-GDLZYMKVSA-N  
OJT  SMILES_CANONICAL  CACTVS                3.385  "COc1ccccc1C[C@@H](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O)=O"  
OJT  SMILES            CACTVS                3.385  "COc1ccccc1C[CH](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O)=O"  
OJT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5cccc(c5)Cl)O[C@H](Cc6ccccc6OC)C(=O)O"  
OJT  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5cccc(c5)Cl)OC(Cc6ccccc6OC)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          OJT
_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~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic 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
OJT  "Create component"  2020-03-17  PDBE  
OJT  "Initial release"   2020-11-18  RCSB  
##
