data_5IJ
#

_chem_comp.id                                   5IJ
_chem_comp.name                                 "(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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-pentaen-6-yl acetate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H39 Cl N2 O9"
_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                       607.092
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5IJ
_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       5SBA
_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
5IJ  C4    C1   C   0  1  Y  N  N  26.225  -25.364  -46.152  -2.800  -0.981   0.575  C4    5IJ   1  
5IJ  C14   C2   C   0  1  N  N  S  30.920  -19.767  -46.956   4.122  -1.404  -0.196  C14   5IJ   2  
5IJ  C5    C3   C   0  1  Y  N  N  25.638  -25.745  -44.945  -3.681   0.084   0.477  C5    5IJ   3  
5IJ  C6    C4   C   0  1  Y  N  N  25.759  -27.074  -44.497  -5.030  -0.144   0.240  C6    5IJ   4  
5IJ  C11   C5   C   0  1  N  N  N  29.925  -22.759  -48.108   1.469  -3.198   0.154  C11   5IJ   5  
5IJ  C7    C6   C   0  1  N  N  N  27.563  -25.819  -48.232  -2.329  -3.448   0.571  C7    5IJ   6  
5IJ  C8    C7   C   0  1  N  N  N  28.742  -24.923  -47.944  -0.977  -3.136  -0.013  C8    5IJ   7  
5IJ  C9    C8   C   0  1  N  N  N  29.853  -25.537  -47.136  -0.872  -2.483  -1.367  C9    5IJ   8  
5IJ  C10   C9   C   0  1  N  N  N  28.794  -23.651  -48.378   0.114  -3.436   0.675  C10   5IJ   9  
5IJ  C12   C10  C   0  1  N  N  N  29.969  -21.492  -48.546   2.427  -2.806   0.990  C12   5IJ  10  
5IJ  C13   C11  C   0  1  N  N  R  31.138  -20.582  -48.258   3.861  -2.710   0.548  C13   5IJ  11  
5IJ  C3    C12  C   0  1  Y  N  N  26.937  -26.269  -46.935  -3.264  -2.278   0.441  C3    5IJ  12  
5IJ  C1    C13  C   0  1  Y  N  N  26.477  -27.979  -45.289  -5.493  -1.445   0.099  C1    5IJ  13  
5IJ  C17   C14  C   0  1  N  N  N  32.864  -18.703  -45.710   6.146  -0.015  -0.233  C17   5IJ  14  
5IJ  C19   C15  C   0  1  N  N  S  31.190  -19.910  -44.448   4.023   1.080  -0.050  C19   5IJ  15  
5IJ  C2    C16  C   0  1  Y  N  N  27.063  -27.587  -46.497  -4.609  -2.508   0.192  C2    5IJ  16  
5IJ  C20   C17  C   0  1  N  N  N  30.871  -20.695  -45.730   3.534  -0.228   0.580  C20   5IJ  17  
5IJ  C22   C18  C   0  1  N  N  R  31.125  -20.792  -43.180   3.475   2.271   0.730  C22   5IJ  18  
5IJ  C23   C19  C   0  1  N  N  S  29.684  -21.218  -42.836   2.372   2.953  -0.084  C23   5IJ  19  
5IJ  C24   C20  C   0  1  N  N  N  31.747  -20.061  -41.979   4.604   3.269   0.995  C24   5IJ  20  
5IJ  C25   C21  C   0  1  N  N  R  29.159  -22.509  -43.307   1.112   3.377   0.650  C25   5IJ  21  
5IJ  C26   C22  C   0  1  N  N  S  27.662  -22.550  -43.659  -0.222   3.237  -0.085  C26   5IJ  22  
5IJ  C27   C23  C   0  1  N  N  N  27.003  -23.899  -43.280  -1.343   2.976   0.919  C27   5IJ  23  
5IJ  C28   C24  C   0  1  N  N  N  25.510  -23.811  -43.461  -1.876   1.577   0.740  C28   5IJ  24  
5IJ  C35   C25  C   0  1  N  N  N  23.487  -24.686  -44.485  -4.154   2.555   0.632  C35   5IJ  25  
5IJ  C36   C26  C   0  1  N  N  N  25.597  -30.191  -45.315  -7.217  -3.039  -0.273  C36   5IJ  26  
5IJ  C37   C27  C   0  1  N  N  N  32.724  -19.799  -49.833   4.647  -4.967   0.365  C37   5IJ  27  
5IJ  C38   C28  C   0  1  N  N  N  30.081  -23.442  -44.115   1.052   3.105   2.156  C38   5IJ  28  
5IJ  C39   C29  C   0  1  N  N  N  26.846  -21.026  -45.252  -0.892   2.214  -2.131  C39   5IJ  29  
5IJ  C40   C30  C   0  1  N  N  N  26.454  -20.718  -46.666  -0.863   1.102  -3.147  C40   5IJ  30  
5IJ  N16   N1   N   0  1  N  N  N  32.040  -18.810  -46.817   5.566  -1.212  -0.352  N16   5IJ  31  
5IJ  N31   N2   N   0  1  N  N  N  24.952  -24.725  -44.270  -3.230   1.418   0.618  N31   5IJ  32  
5IJ  O15   O1   O   0  1  N  N  N  31.371  -19.717  -49.377   4.160  -3.809  -0.316  O15   5IJ  33  
5IJ  O18   O2   O   0  1  N  N  N  32.481  -19.311  -44.556   5.470   1.123  -0.035  O18   5IJ  34  
5IJ  O21   O3   O   0  1  N  N  N  33.929  -18.071  -45.751   7.358   0.045  -0.308  O21   5IJ  35  
5IJ  O29   O4   O   0  1  N  N  N  29.507  -22.267  -41.935   2.067   4.324   0.190  O29   5IJ  36  
5IJ  O30   O5   O   0  1  N  N  N  27.456  -22.213  -45.032  -0.144   2.129  -1.020  O30   5IJ  37  
5IJ  O32   O6   O   0  1  N  N  N  24.836  -22.941  -42.901  -1.129   0.623   0.706  O32   5IJ  38  
5IJ  O34   O7   O   0  1  N  N  N  26.592  -29.284  -44.844  -6.811  -1.675  -0.139  O34   5IJ  39  
5IJ  O41   O8   O   0  1  N  N  N  26.638  -20.262  -44.314  -1.590   3.183  -2.316  O41   5IJ  40  
5IJ  O42   O9   O   0  1  N  N  N  29.708  -19.017  -47.038   3.516  -1.474  -1.495  O42   5IJ  41  
5IJ  CL33  CL1  CL  0  0  N  N  N  25.045  -27.628  -42.989  -6.133   1.191   0.119  CL33  5IJ  42  
5IJ  H1    H1   H   0  1  N  N  N  26.125  -24.342  -46.487  -1.750  -0.799   0.752  H1    5IJ  43  
5IJ  H2    H2   H   0  1  N  N  N  30.757  -23.137  -47.533   1.698  -3.378  -0.885  H2    5IJ  44  
5IJ  H3    H3   H   0  1  N  N  N  26.819  -25.266  -48.824  -2.755  -4.304   0.049  H3    5IJ  45  
5IJ  H4    H4   H   0  1  N  N  N  27.902  -26.699  -48.799  -2.214  -3.696   1.626  H4    5IJ  46  
5IJ  H5    H5   H   0  1  N  N  N  29.598  -26.579  -46.893  -0.868  -1.399  -1.248  H5    5IJ  47  
5IJ  H6    H6   H   0  1  N  N  N  30.786  -25.515  -47.719   0.052  -2.799  -1.852  H6    5IJ  48  
5IJ  H7    H7   H   0  1  N  N  N  29.988  -24.966  -46.206  -1.724  -2.778  -1.980  H7    5IJ  49  
5IJ  H8    H8   H   0  1  N  N  N  27.963  -23.269  -48.953   0.006  -3.882   1.660  H8    5IJ  50  
5IJ  H9    H9   H   0  1  N  N  N  29.140  -21.110  -49.124   2.163  -2.538   2.005  H9    5IJ  51  
5IJ  H10   H10  H   0  1  N  N  N  32.026  -21.212  -48.106   4.509  -2.758   1.423  H10   5IJ  52  
5IJ  H11   H11  H   0  1  N  N  N  30.433  -19.119  -44.343   3.679   1.130  -1.085  H11   5IJ  53  
5IJ  H12   H12  H   0  1  N  N  N  27.612  -28.304  -47.090  -4.970  -3.520   0.079  H12   5IJ  54  
5IJ  H13   H13  H   0  1  N  N  N  29.865  -21.131  -45.646   2.446  -0.269   0.536  H13   5IJ  55  
5IJ  H14   H14  H   0  1  N  N  N  31.610  -21.500  -45.855   3.860  -0.276   1.618  H14   5IJ  56  
5IJ  H15   H15  H   0  1  N  N  N  31.714  -21.702  -43.368   3.065   1.926   1.679  H15   5IJ  57  
5IJ  H16   H16  H   0  1  N  N  N  28.959  -20.391  -42.798   2.230   2.585  -1.100  H16   5IJ  58  
5IJ  H17   H17  H   0  1  N  N  N  31.691  -20.704  -41.088   5.015   3.614   0.046  H17   5IJ  59  
5IJ  H18   H18  H   0  1  N  N  N  32.800  -19.828  -42.197   4.213   4.121   1.553  H18   5IJ  60  
5IJ  H19   H19  H   0  1  N  N  N  31.196  -19.128  -41.792   5.389   2.784   1.576  H19   5IJ  61  
5IJ  H20   H20  H   0  1  N  N  N  27.173  -21.780  -43.044  -0.432   4.156  -0.632  H20   5IJ  62  
5IJ  H21   H21  H   0  1  N  N  N  27.402  -24.694  -43.927  -0.956   3.089   1.931  H21   5IJ  63  
5IJ  H22   H22  H   0  1  N  N  N  27.230  -24.133  -42.229  -2.147   3.693   0.758  H22   5IJ  64  
5IJ  H23   H23  H   0  1  N  N  N  23.054  -23.853  -43.912  -4.907   2.402   1.404  H23   5IJ  65  
5IJ  H24   H24  H   0  1  N  N  N  23.277  -24.543  -45.555  -3.599   3.470   0.842  H24   5IJ  66  
5IJ  H25   H25  H   0  1  N  N  N  23.042  -25.633  -44.147  -4.640   2.640  -0.340  H25   5IJ  67  
5IJ  H26   H26  H   0  1  N  N  N  25.787  -31.192  -44.900  -8.290  -3.082  -0.460  H26   5IJ  68  
5IJ  H27   H27  H   0  1  N  N  N  24.604  -29.844  -44.995  -6.685  -3.497  -1.106  H27   5IJ  69  
5IJ  H28   H28  H   0  1  N  N  N  25.633  -30.237  -46.413  -6.987  -3.578   0.646  H28   5IJ  70  
5IJ  H29   H29  H   0  1  N  N  N  32.864  -19.124  -50.690   4.850  -5.756  -0.360  H29   5IJ  71  
5IJ  H30   H30  H   0  1  N  N  N  33.403  -19.505  -49.019   5.565  -4.717   0.896  H30   5IJ  72  
5IJ  H31   H31  H   0  1  N  N  N  32.945  -20.832  -50.140   3.898  -5.312   1.077  H31   5IJ  73  
5IJ  H32   H32  H   0  1  N  N  N  31.119  -23.320  -43.771   2.028   3.301   2.599  H32   5IJ  74  
5IJ  H33   H33  H   0  1  N  N  N  29.766  -24.486  -43.968   0.308   3.758   2.613  H33   5IJ  75  
5IJ  H34   H34  H   0  1  N  N  N  30.016  -23.186  -45.183   0.777   2.065   2.327  H34   5IJ  76  
5IJ  H35   H35  H   0  1  N  N  N  25.970  -19.731  -46.706  -0.182   0.320  -2.810  H35   5IJ  77  
5IJ  H36   H36  H   0  1  N  N  N  27.351  -20.712  -47.302  -1.864   0.687  -3.261  H36   5IJ  78  
5IJ  H37   H37  H   0  1  N  N  N  25.753  -21.485  -47.027  -0.521   1.494  -4.105  H37   5IJ  79  
5IJ  H38   H38  H   0  1  N  N  N  32.215  -18.192  -47.583   6.121  -1.983  -0.549  H38   5IJ  80  
5IJ  H39   H39  H   0  1  N  N  N  29.586  -18.523  -46.236   3.847  -2.197  -2.045  H39   5IJ  81  
#   #
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
5IJ  C37  O15   SING  N  N   1  
5IJ  O15  C13   SING  N  N   2  
5IJ  C12  C13   SING  N  N   3  
5IJ  C12  C11   DOUB  N  E   4  
5IJ  C10  C11   SING  N  N   5  
5IJ  C10  C8    DOUB  N  E   6  
5IJ  C13  C14   SING  N  N   7  
5IJ  C7   C8    SING  N  N   8  
5IJ  C7   C3    SING  N  N   9  
5IJ  C8   C9    SING  N  N  10  
5IJ  O42  C14   SING  N  N  11  
5IJ  C14  N16   SING  N  N  12  
5IJ  C14  C20   SING  N  N  13  
5IJ  C3   C2    DOUB  Y  N  14  
5IJ  C3   C4    SING  Y  N  15  
5IJ  N16  C17   SING  N  N  16  
5IJ  C40  C39   SING  N  N  17  
5IJ  C2   C1    SING  Y  N  18  
5IJ  C4   C5    DOUB  Y  N  19  
5IJ  O21  C17   DOUB  N  N  20  
5IJ  C20  C19   SING  N  N  21  
5IJ  C17  O18   SING  N  N  22  
5IJ  C36  O34   SING  N  N  23  
5IJ  C1   O34   SING  N  N  24  
5IJ  C1   C6    DOUB  Y  N  25  
5IJ  C39  O30   SING  N  N  26  
5IJ  C39  O41   DOUB  N  N  27  
5IJ  O30  C26   SING  N  N  28  
5IJ  C5   C6    SING  Y  N  29  
5IJ  C5   N31   SING  N  N  30  
5IJ  O18  C19   SING  N  N  31  
5IJ  C6   CL33  SING  N  N  32  
5IJ  C35  N31   SING  N  N  33  
5IJ  C19  C22   SING  N  N  34  
5IJ  N31  C28   SING  N  N  35  
5IJ  C38  C25   SING  N  N  36  
5IJ  C26  C25   SING  N  N  37  
5IJ  C26  C27   SING  N  N  38  
5IJ  C28  C27   SING  N  N  39  
5IJ  C28  O32   DOUB  N  N  40  
5IJ  C25  C23   SING  N  N  41  
5IJ  C25  O29   SING  N  N  42  
5IJ  C22  C23   SING  N  N  43  
5IJ  C22  C24   SING  N  N  44  
5IJ  C23  O29   SING  N  N  45  
5IJ  C4   H1    SING  N  N  46  
5IJ  C11  H2    SING  N  N  47  
5IJ  C7   H3    SING  N  N  48  
5IJ  C7   H4    SING  N  N  49  
5IJ  C9   H5    SING  N  N  50  
5IJ  C9   H6    SING  N  N  51  
5IJ  C9   H7    SING  N  N  52  
5IJ  C10  H8    SING  N  N  53  
5IJ  C12  H9    SING  N  N  54  
5IJ  C13  H10   SING  N  N  55  
5IJ  C19  H11   SING  N  N  56  
5IJ  C2   H12   SING  N  N  57  
5IJ  C20  H13   SING  N  N  58  
5IJ  C20  H14   SING  N  N  59  
5IJ  C22  H15   SING  N  N  60  
5IJ  C23  H16   SING  N  N  61  
5IJ  C24  H17   SING  N  N  62  
5IJ  C24  H18   SING  N  N  63  
5IJ  C24  H19   SING  N  N  64  
5IJ  C26  H20   SING  N  N  65  
5IJ  C27  H21   SING  N  N  66  
5IJ  C27  H22   SING  N  N  67  
5IJ  C35  H23   SING  N  N  68  
5IJ  C35  H24   SING  N  N  69  
5IJ  C35  H25   SING  N  N  70  
5IJ  C36  H26   SING  N  N  71  
5IJ  C36  H27   SING  N  N  72  
5IJ  C36  H28   SING  N  N  73  
5IJ  C37  H29   SING  N  N  74  
5IJ  C37  H30   SING  N  N  75  
5IJ  C37  H31   SING  N  N  76  
5IJ  C38  H32   SING  N  N  77  
5IJ  C38  H33   SING  N  N  78  
5IJ  C38  H34   SING  N  N  79  
5IJ  C40  H35   SING  N  N  80  
5IJ  C40  H36   SING  N  N  81  
5IJ  C40  H37   SING  N  N  82  
5IJ  N16  H38   SING  N  N  83  
5IJ  O42  H39   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
5IJ  SMILES            ACDLabs               12.01  "CC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl"  
5IJ  InChI             InChI                 1.03   "InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/b10-8+,16-9+/t17-,22+,23-,24+,27+,29+,30+/m1/s1"  
5IJ  InChIKey          InChI                 1.03   MQYZCKOGTWYJAZ-SRJPUCLNSA-N  
5IJ  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(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4"  
5IJ  SMILES            CACTVS                3.385  "CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(C)=O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4"  
5IJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1[C@@H]2C[C@]([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)C)C)\C)OC)(NC(=O)O2)O"  
5IJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C)C)C)OC)(NC(=O)O2)O"  
#
_pdbx_chem_comp_identifier.comp_id          5IJ
_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,21S)-11-chloro-21-hydroxy-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-pentaen-6-yl acetate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5IJ  "Create component"  2021-07-20  RCSB  
5IJ  "Initial release"   2021-12-08  RCSB  
##
