data_5JS
#

_chem_comp.id                                   5JS
_chem_comp.name                                 "(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl phenylacetate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C36 H41 Cl N2 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-20
_chem_comp.pdbx_modified_date                   2021-12-03
_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                       665.172
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5JS
_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       5SBC
_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
5JS  C4    C1   C   0  1  Y  N  N  25.918  -25.453  -45.836  -3.174   1.274  -0.342  C4    5JS   1  
5JS  C14   C2   C   0  1  N  N  N  31.260  -20.189  -46.662   3.906   2.394   0.112  C14   5JS   2  
5JS  C5    C3   C   0  1  Y  N  N  25.345  -25.884  -44.641  -3.893   0.210  -0.867  C5    5JS   3  
5JS  C6    C4   C   0  1  Y  N  N  25.609  -27.182  -44.163  -5.244   0.076  -0.588  C6    5JS   4  
5JS  C11   C5   C   0  1  N  N  N  29.913  -22.866  -47.829   0.746   3.102   1.523  C11   5JS   5  
5JS  C7    C6   C   0  1  N  N  N  27.359  -25.773  -47.869  -3.035   3.367   1.031  C7    5JS   6  
5JS  C8    C7   C   0  1  N  N  N  28.605  -24.963  -47.604  -1.676   2.906   1.491  C8    5JS   7  
5JS  C9    C8   C   0  1  N  N  N  29.696  -25.648  -46.825  -1.554   1.719   2.413  C9    5JS   8  
5JS  C10   C9   C   0  1  N  N  N  28.727  -23.700  -48.053  -0.585   3.543   1.077  C10   5JS   9  
5JS  C12   C10  C   0  1  N  N  N  30.002  -21.608  -48.285   1.826   3.486   0.849  C12   5JS  10  
5JS  C13   C11  C   0  1  N  N  R  31.215  -20.743  -48.065   3.188   3.011   1.285  C13   5JS  11  
5JS  C3    C12  C   0  1  Y  N  N  26.758  -26.278  -46.582  -3.806   2.204   0.464  C3    5JS  12  
5JS  C1    C13  C   0  1  Y  N  N  26.454  -28.007  -44.917  -5.877   1.011   0.218  C1    5JS  13  
5JS  C17   C14  C   0  1  N  N  N  32.620  -18.843  -45.117   5.810   2.177  -1.158  C17   5JS  14  
5JS  C19   C15  C   0  1  N  N  S  30.584  -19.932  -44.271   4.203   0.403  -1.336  C19   5JS  15  
5JS  C2    C16  C   0  1  Y  N  N  27.026  -27.566  -46.117  -5.153   2.070   0.750  C2    5JS  16  
5JS  C20   C17  C   0  1  N  N  N  30.464  -20.540  -45.643   3.195   1.399  -0.765  C20   5JS  17  
5JS  C22   C18  C   0  1  N  N  R  30.656  -20.996  -43.153   3.562  -0.363  -2.497  C22   5JS  18  
5JS  C23   C19  C   0  1  N  N  S  29.273  -21.410  -42.671   2.606  -1.424  -1.942  C23   5JS  19  
5JS  C24   C20  C   0  1  N  N  N  31.456  -20.459  -41.956   4.654  -1.042  -3.325  C24   5JS  20  
5JS  C25   C21  C   0  1  N  N  R  28.602  -22.685  -43.145   1.335  -1.730  -2.719  C25   5JS  21  
5JS  C26   C22  C   0  1  N  N  S  27.080  -22.723  -43.152   0.073  -2.087  -1.934  C26   5JS  22  
5JS  C27   C23  C   0  1  N  N  N  26.408  -24.067  -42.770  -1.156  -1.571  -2.685  C27   5JS  23  
5JS  C28   C24  C   0  1  N  N  N  24.936  -24.044  -43.099  -1.902  -0.598  -1.806  C28   5JS  24  
5JS  C35   C25  C   0  1  N  N  N  23.088  -24.972  -44.374  -3.990  -1.824  -2.356  C35   5JS  25  
5JS  C36   C26  C   0  1  N  N  N  25.781  -30.294  -44.826  -7.787   1.885   1.331  C36   5JS  26  
5JS  C37   C27  C   0  1  N  N  N  30.329  -18.653  -48.747   3.028   2.588   3.639  C37   5JS  27  
5JS  C38   C28  C   0  1  N  N  N  29.342  -23.606  -44.136   1.092  -0.965  -4.020  C38   5JS  28  
5JS  C39   C29  C   0  1  N  N  N  27.013  -20.928  -44.857   0.558  -2.244   0.394  C39   5JS  29  
5JS  C40   C30  C   0  1  N  N  N  27.482  -21.280  -46.237   0.534  -1.714   1.804  C40   5JS  30  
5JS  C42   C31  C   0  1  Y  N  N  26.583  -20.646  -47.258   1.186  -2.712   2.727  C42   5JS  31  
5JS  C43   C32  C   0  1  Y  N  N  27.042  -19.566  -48.010   2.545  -2.643   2.970  C43   5JS  32  
5JS  C44   C33  C   0  1  Y  N  N  26.216  -18.969  -48.960   3.143  -3.558   3.815  C44   5JS  33  
5JS  C45   C34  C   0  1  Y  N  N  24.924  -19.453  -49.158   2.382  -4.543   4.418  C45   5JS  34  
5JS  C46   C35  C   0  1  Y  N  N  24.460  -20.532  -48.407   1.023  -4.611   4.175  C46   5JS  35  
5JS  C47   C36  C   0  1  Y  N  N  25.289  -21.127  -47.458   0.424  -3.692   3.334  C47   5JS  36  
5JS  N16   N1   N   0  1  N  N  N  32.280  -19.200  -46.443   5.133   2.720  -0.133  N16   5JS  37  
5JS  N31   N2   N   0  1  N  N  N  24.524  -24.944  -44.004  -3.255  -0.748  -1.685  N31   5JS  38  
5JS  O15   O1   O   0  1  N  N  N  31.267  -19.692  -49.035   3.043   2.037   2.321  O15   5JS  39  
5JS  O18   O2   O   0  1  N  N  N  31.652  -18.977  -44.166   5.374   1.101  -1.821  O18   5JS  40  
5JS  O21   O3   O   0  1  N  N  N  33.751  -18.434  -44.822   6.862   2.683  -1.496  O21   5JS  41  
5JS  O29   O4   O   0  1  N  N  N  29.201  -22.531  -41.843   2.438  -2.625  -2.688  O29   5JS  42  
5JS  O30   O5   O   0  1  N  N  N  26.427  -21.932  -44.160   0.131  -1.474  -0.620  O30   5JS  43  
5JS  O32   O6   O   0  1  N  N  N  24.156  -23.241  -42.575  -1.319   0.291  -1.223  O32   5JS  44  
5JS  O34   O7   O   0  1  N  N  N  26.712  -29.283  -44.444  -7.201   0.886   0.494  O34   5JS  45  
5JS  O41   O8   O   0  1  N  N  N  27.135  -19.806  -44.381   0.961  -3.362   0.175  O41   5JS  46  
5JS  CL33  CL1  CL  0  0  N  N  N  24.921  -27.792  -42.666  -6.141  -1.257  -1.245  CL33  5JS  47  
5JS  H1    H1   H   0  1  N  N  N  25.706  -24.456  -46.193  -2.121   1.374  -0.559  H1    5JS  48  
5JS  H2    H2   H   0  1  N  N  N  30.744  -23.280  -47.277   0.844   2.453   2.378  H2    5JS  49  
5JS  H3    H3   H   0  1  N  N  N  26.622  -25.141  -48.386  -3.581   3.786   1.876  H3    5JS  50  
5JS  H4    H4   H   0  1  N  N  N  27.617  -26.631  -48.507  -2.917   4.132   0.263  H4    5JS  51  
5JS  H5    H5   H   0  1  N  N  N  29.376  -26.668  -46.565  -1.367   0.821   1.825  H5    5JS  52  
5JS  H6    H6   H   0  1  N  N  N  30.609  -25.695  -47.437  -0.726   1.880   3.104  H6    5JS  53  
5JS  H7    H7   H   0  1  N  N  N  29.900  -25.082  -45.904  -2.479   1.600   2.976  H7    5JS  54  
5JS  H8    H8   H   0  1  N  N  N  27.905  -23.276  -48.610  -0.679   4.393   0.414  H8    5JS  55  
5JS  H9    H9   H   0  1  N  N  N  29.167  -21.197  -48.834   1.727   4.131  -0.012  H9    5JS  56  
5JS  H10   H10  H   0  1  N  N  N  32.102  -21.380  -48.196   3.764   3.856   1.660  H10   5JS  57  
5JS  H11   H11  H   0  1  N  N  N  29.647  -19.383  -44.098   4.493  -0.305  -0.560  H11   5JS  58  
5JS  H12   H12  H   0  1  N  N  N  27.673  -28.221  -46.681  -5.645   2.795   1.381  H12   5JS  59  
5JS  H13   H13  H   0  1  N  N  N  29.435  -20.338  -45.977   2.450   0.864  -0.176  H13   5JS  60  
5JS  H14   H14  H   0  1  N  N  N  30.600  -21.623  -45.509   2.701   1.924  -1.582  H14   5JS  61  
5JS  H15   H15  H   0  1  N  N  N  31.172  -21.883  -43.549   3.007   0.332  -3.127  H15   5JS  62  
5JS  H16   H16  H   0  1  N  N  N  28.588  -20.577  -42.455   2.554  -1.489  -0.856  H16   5JS  63  
5JS  H17   H17  H   0  1  N  N  N  31.499  -21.226  -41.169   5.209  -1.736  -2.694  H17   5JS  64  
5JS  H18   H18  H   0  1  N  N  N  32.477  -20.209  -42.280   4.198  -1.587  -4.151  H18   5JS  65  
5JS  H19   H19  H   0  1  N  N  N  30.965  -19.557  -41.562   5.334  -0.287  -3.719  H19   5JS  66  
5JS  H20   H20  H   0  1  N  N  N  26.863  -22.133  -42.249   0.005  -3.170  -1.828  H20   5JS  67  
5JS  H21   H21  H   0  1  N  N  N  26.890  -24.883  -43.329  -0.840  -1.067  -3.598  H21   5JS  68  
5JS  H22   H22  H   0  1  N  N  N  26.533  -24.239  -41.691  -1.808  -2.408  -2.936  H22   5JS  69  
5JS  H23   H23  H   0  1  N  N  N  22.549  -24.194  -43.813  -4.792  -1.396  -2.957  H23   5JS  70  
5JS  H24   H24  H   0  1  N  N  N  22.984  -24.785  -45.453  -3.310  -2.381  -3.001  H24   5JS  71  
5JS  H25   H25  H   0  1  N  N  N  22.666  -25.958  -44.131  -4.413  -2.495  -1.609  H25   5JS  72  
5JS  H26   H26  H   0  1  N  N  N  26.088  -31.258  -44.394  -8.845   1.667   1.472  H26   5JS  73  
5JS  H27   H27  H   0  1  N  N  N  24.780  -30.029  -44.456  -7.285   1.889   2.299  H27   5JS  74  
5JS  H28   H28  H   0  1  N  N  N  25.757  -30.375  -45.923  -7.677   2.863   0.861  H28   5JS  75  
5JS  H29   H29  H   0  1  N  N  N  30.403  -17.869  -49.515   2.915   1.785   4.368  H29   5JS  76  
5JS  H30   H30  H   0  1  N  N  N  29.311  -19.069  -48.744   3.963   3.117   3.823  H30   5JS  77  
5JS  H31   H31  H   0  1  N  N  N  30.551  -18.222  -47.760   2.193   3.283   3.733  H31   5JS  78  
5JS  H32   H32  H   0  1  N  N  N  30.428  -23.474  -44.020   2.020  -0.913  -4.590  H32   5JS  79  
5JS  H33   H33  H   0  1  N  N  N  29.076  -24.654  -43.931   0.333  -1.481  -4.609  H33   5JS  80  
5JS  H34   H34  H   0  1  N  N  N  29.049  -23.348  -45.165   0.750   0.044  -3.790  H34   5JS  81  
5JS  H35   H35  H   0  1  N  N  N  27.462  -22.373  -46.362   1.077  -0.770   1.847  H35   5JS  82  
5JS  H36   H36  H   0  1  N  N  N  28.510  -20.914  -46.378  -0.499  -1.553   2.115  H36   5JS  83  
5JS  H37   H37  H   0  1  N  N  N  28.043  -19.190  -47.856   3.139  -1.874   2.499  H37   5JS  84  
5JS  H38   H38  H   0  1  N  N  N  26.576  -18.133  -49.542   4.205  -3.504   4.005  H38   5JS  85  
5JS  H39   H39  H   0  1  N  N  N  24.282  -18.992  -49.894   2.850  -5.258   5.078  H39   5JS  86  
5JS  H40   H40  H   0  1  N  N  N  23.459  -20.906  -48.561   0.429  -5.381   4.645  H40   5JS  87  
5JS  H41   H41  H   0  1  N  N  N  24.929  -21.962  -46.876  -0.638  -3.746   3.144  H41   5JS  88  
#   #
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
5JS  C45  C44   DOUB  Y  N   1  
5JS  C45  C46   SING  Y  N   2  
5JS  O15  C37   SING  N  N   3  
5JS  O15  C13   SING  N  N   4  
5JS  C44  C43   SING  Y  N   5  
5JS  C46  C47   DOUB  Y  N   6  
5JS  C12  C13   SING  N  N   7  
5JS  C12  C11   DOUB  N  E   8  
5JS  C13  C14   SING  N  N   9  
5JS  C10  C11   SING  N  N  10  
5JS  C10  C8    DOUB  N  E  11  
5JS  C43  C42   DOUB  Y  N  12  
5JS  C7   C8    SING  N  N  13  
5JS  C7   C3    SING  N  N  14  
5JS  C8   C9    SING  N  N  15  
5JS  C47  C42   SING  Y  N  16  
5JS  C42  C40   SING  N  N  17  
5JS  C14  N16   DOUB  N  N  18  
5JS  C14  C20   SING  N  N  19  
5JS  C3   C2    DOUB  Y  N  20  
5JS  C3   C4    SING  Y  N  21  
5JS  N16  C17   SING  N  N  22  
5JS  C40  C39   SING  N  N  23  
5JS  C2   C1    SING  Y  N  24  
5JS  C4   C5    DOUB  Y  N  25  
5JS  C20  C19   SING  N  N  26  
5JS  C17  O21   DOUB  N  N  27  
5JS  C17  O18   SING  N  N  28  
5JS  C1   O34   SING  N  N  29  
5JS  C1   C6    DOUB  Y  N  30  
5JS  C39  O41   DOUB  N  N  31  
5JS  C39  O30   SING  N  N  32  
5JS  C36  O34   SING  N  N  33  
5JS  C5   C6    SING  Y  N  34  
5JS  C5   N31   SING  N  N  35  
5JS  C35  N31   SING  N  N  36  
5JS  C19  O18   SING  N  N  37  
5JS  C19  C22   SING  N  N  38  
5JS  C6   CL33  SING  N  N  39  
5JS  O30  C26   SING  N  N  40  
5JS  C38  C25   SING  N  N  41  
5JS  N31  C28   SING  N  N  42  
5JS  C22  C23   SING  N  N  43  
5JS  C22  C24   SING  N  N  44  
5JS  C26  C25   SING  N  N  45  
5JS  C26  C27   SING  N  N  46  
5JS  C25  C23   SING  N  N  47  
5JS  C25  O29   SING  N  N  48  
5JS  C28  C27   SING  N  N  49  
5JS  C28  O32   DOUB  N  N  50  
5JS  C23  O29   SING  N  N  51  
5JS  C4   H1    SING  N  N  52  
5JS  C11  H2    SING  N  N  53  
5JS  C7   H3    SING  N  N  54  
5JS  C7   H4    SING  N  N  55  
5JS  C9   H5    SING  N  N  56  
5JS  C9   H6    SING  N  N  57  
5JS  C9   H7    SING  N  N  58  
5JS  C10  H8    SING  N  N  59  
5JS  C12  H9    SING  N  N  60  
5JS  C13  H10   SING  N  N  61  
5JS  C19  H11   SING  N  N  62  
5JS  C2   H12   SING  N  N  63  
5JS  C20  H13   SING  N  N  64  
5JS  C20  H14   SING  N  N  65  
5JS  C22  H15   SING  N  N  66  
5JS  C23  H16   SING  N  N  67  
5JS  C24  H17   SING  N  N  68  
5JS  C24  H18   SING  N  N  69  
5JS  C24  H19   SING  N  N  70  
5JS  C26  H20   SING  N  N  71  
5JS  C27  H21   SING  N  N  72  
5JS  C27  H22   SING  N  N  73  
5JS  C35  H23   SING  N  N  74  
5JS  C35  H24   SING  N  N  75  
5JS  C35  H25   SING  N  N  76  
5JS  C36  H26   SING  N  N  77  
5JS  C36  H27   SING  N  N  78  
5JS  C36  H28   SING  N  N  79  
5JS  C37  H29   SING  N  N  80  
5JS  C37  H30   SING  N  N  81  
5JS  C37  H31   SING  N  N  82  
5JS  C38  H32   SING  N  N  83  
5JS  C38  H33   SING  N  N  84  
5JS  C38  H34   SING  N  N  85  
5JS  C40  H35   SING  N  N  86  
5JS  C40  H36   SING  N  N  87  
5JS  C43  H37   SING  N  N  88  
5JS  C44  H38   SING  N  N  89  
5JS  C45  H39   SING  N  N  90  
5JS  C46  H40   SING  N  N  91  
5JS  C47  H41   SING  N  N  92  
#   #
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
5JS  SMILES            ACDLabs               12.01  "CC1C2CC(=NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(OC(=O)Cc2ccccc2)C2(C)OC12"  
5JS  InChI             InChI                 1.03   "InChI=1S/C36H41ClN2O8/c1-21-11-10-14-27(43-5)25-19-28(45-35(42)38-25)22(2)34-36(3,47-34)30(46-32(41)18-23-12-8-7-9-13-23)20-31(40)39(4)26-16-24(15-21)17-29(44-6)33(26)37/h7-14,16-17,22,27-28,30,34H,15,18-20H2,1-6H3/b14-10+,21-11+/t22-,27-,28+,30+,34+,36+/m1/s1"  
5JS  InChIKey          InChI                 1.03   CISNFYRFDIAZNM-LLXKZFHVSA-N  
5JS  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Cc3ccccc3)[C@]4(C)O[C@H]4[C@H](C)[C@@H]5CC1=NC(=O)O5"  
5JS  SMILES            CACTVS                3.385  "CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)Cc3ccccc3)[C]4(C)O[CH]4[CH](C)[CH]5CC1=NC(=O)O5"  
5JS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1[C@@H]2CC(=NC(=O)O2)[C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)Cc5ccccc5)C)\C)OC"  
5JS  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1C2CC(=NC(=O)O2)C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)Cc5ccccc5)C)C)OC"  
#
_pdbx_chem_comp_identifier.comp_id          5JS
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl phenylacetate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5JS  "Create component"  2021-07-20  RCSB  
5JS  "Initial release"   2021-12-08  RCSB  
##
