data_E6J
#

_chem_comp.id                                   E6J
_chem_comp.name                                 "(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C33 H42 N2 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-12-04
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       546.697
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E6J
_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       5QD2
_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
E6J  C3   C1   C  0  1  N  N  S  31.495   6.005  14.649   1.301  -1.794  -2.465  C3   E6J   1  
E6J  C5   C2   C  0  1  N  N  N  32.550   6.936  15.264   1.843  -3.221  -2.410  C5   E6J   2  
E6J  C8   C3   C  0  1  Y  N  N  31.928   8.191  15.833   1.277  -3.933  -1.207  C8   E6J   3  
E6J  C11  C4   C  0  1  Y  N  N  31.174   9.490  17.721   1.094  -4.146   1.174  C11  E6J   4  
E6J  C12  C5   C  0  1  Y  N  N  30.711  10.486  16.877   0.267  -5.250   1.012  C12  E6J   5  
E6J  C14  C6   C  0  1  Y  N  N  30.852  10.327  15.513  -0.065  -5.673  -0.260  C14  E6J   6  
E6J  C16  C7   C  0  1  Y  N  N  31.455   9.192  14.997   0.434  -5.017  -1.371  C16  E6J   7  
E6J  C19  C8   C  0  1  N  N  N  31.438   8.682  19.975   2.542  -2.865   2.572  C19  E6J   8  
E6J  C22  C9   C  0  1  N  N  N  30.339   8.494  20.986   2.288  -1.862   3.699  C22  E6J   9  
E6J  C25  C10  C  0  1  N  N  N  29.187   7.632  20.479   3.311  -0.727   3.622  C25  E6J  10  
E6J  C28  C11  C  0  1  N  N  N  28.226   8.408  19.633   2.612   0.568   3.203  C28  E6J  11  
E6J  C32  C12  C  0  1  Y  N  N  27.078   6.905  18.137   3.311   1.870   1.343  C32  E6J  12  
E6J  C33  C13  C  0  1  Y  N  N  28.137   6.837  17.235   2.853   0.960   0.408  C33  E6J  13  
E6J  C35  C14  C  0  1  Y  N  N  27.973   6.133  16.041   2.587   1.379  -0.896  C35  E6J  14  
E6J  C36  C15  C  0  1  Y  N  N  26.748   5.534  15.758   2.816   2.708  -1.258  C36  E6J  15  
E6J  C38  C16  C  0  1  Y  N  N  25.687   5.599  16.673   3.284   3.604  -0.318  C38  E6J  16  
E6J  C39  C17  C  0  1  Y  N  N  25.863   6.290  17.869   3.525   3.193   0.980  C39  E6J  17  
E6J  C41  C18  C  0  1  N  N  N  24.375   4.917  16.372   3.534   5.038  -0.709  C41  E6J  18  
E6J  C45  C19  C  0  1  N  N  N  22.547   3.792  17.381   2.475   7.184  -0.840  C45  E6J  19  
E6J  C49  C20  C  0  1  N  N  N  29.085   6.091  15.037   2.056   0.414  -1.883  C49  E6J  20  
E6J  C51  C21  C  0  1  N  N  R  32.066   4.606  14.425  -0.159  -1.787  -2.009  C51  E6J  21  
E6J  C55  C22  C  0  1  N  N  N  31.083   3.725  13.634  -0.704  -0.358  -2.063  C55  E6J  22  
E6J  C60  C23  C  0  1  N  N  N  31.104   1.688  12.247  -2.622   1.027  -1.550  C60  E6J  23  
E6J  C63  C24  C  0  1  Y  N  N  31.033   2.366  10.878  -4.017   1.015  -0.979  C63  E6J  24  
E6J  C64  C25  C  0  1  Y  N  N  32.193   2.694  10.172  -4.211   1.220   0.374  C64  E6J  25  
E6J  C66  C26  C  0  1  Y  N  N  32.137   3.325   8.933  -5.491   1.208   0.898  C66  E6J  26  
E6J  C67  C27  C  0  1  Y  N  N  30.894   3.618   8.392  -6.575   0.991   0.069  C67  E6J  27  
E6J  C69  C28  C  0  1  Y  N  N  29.734   3.300   9.079  -6.380   0.786  -1.285  C69  E6J  28  
E6J  C71  C29  C  0  1  Y  N  N  29.804   2.678  10.311  -5.102   0.803  -1.809  C71  E6J  29  
E6J  C73  C30  C  0  1  N  N  N  33.402   3.669   8.153  -5.703   1.431   2.373  C73  E6J  30  
E6J  C75  C31  C  0  1  N  N  N  33.908   5.071   8.451  -6.580   2.667   2.581  C75  E6J  31  
E6J  C79  C32  C  0  1  N  N  N  34.504   2.662   8.356  -6.394   0.208   2.980  C79  E6J  32  
E6J  C9   C33  C  0  1  Y  N  N  31.772   8.343  17.210   1.606  -3.497   0.062  C9   E6J  33  
E6J  N1   N1   N  0  1  N  N  N  30.324   5.986  15.506   2.098  -0.920  -1.577  N1   E6J  34  
E6J  N58  N2   N  0  1  N  N  N  31.804   2.490  13.265  -2.066  -0.332  -1.513  N58  E6J  35  
E6J  O18  O1   O  0  1  N  N  N  31.010   9.706  19.061   1.407  -3.719   2.426  O18  E6J  36  
E6J  O31  O2   O  0  1  N  N  N  27.113   7.551  19.345   3.560   1.464   2.618  O31  E6J  37  
E6J  O44  O3   O  0  1  N  N  N  23.893   4.206  17.516   2.345   5.803  -0.499  O44  E6J  38  
E6J  O50  O4   O  0  1  N  N  N  28.856   6.169  13.839   1.594   0.795  -2.940  O50  E6J  39  
E6J  O53  O5   O  0  1  N  N  N  33.268   4.738  13.664  -0.932  -2.625  -2.871  O53  E6J  40  
E6J  H1   H1   H  0  1  N  N  N  31.213   6.417  13.669   1.362  -1.423  -3.488  H1   E6J  41  
E6J  H2   H2   H  0  1  N  N  N  33.071   6.400  16.071   1.555  -3.754  -3.316  H2   E6J  42  
E6J  H3   H3   H  0  1  N  N  N  33.273   7.219  14.485   2.931  -3.194  -2.337  H3   E6J  43  
E6J  H4   H4   H  0  1  N  N  N  30.247  11.374  17.280  -0.113  -5.775   1.876  H4   E6J  44  
E6J  H5   H5   H  0  1  N  N  N  30.490  11.093  14.844  -0.719  -6.523  -0.388  H5   E6J  45  
E6J  H6   H6   H  0  1  N  N  N  31.559   9.085  13.927   0.166  -5.350  -2.362  H6   E6J  46  
E6J  H7   H7   H  0  1  N  N  N  31.614   7.742  19.431   2.714  -2.327   1.640  H7   E6J  47  
E6J  H8   H8   H  0  1  N  N  N  32.365   8.992  20.480   3.419  -3.465   2.812  H8   E6J  48  
E6J  H9   H9   H  0  1  N  N  N  30.766   8.014  21.879   1.283  -1.451   3.599  H9   E6J  49  
E6J  H10  H10  H  0  1  N  N  N  29.941   9.483  21.256   2.379  -2.366   4.661  H10  E6J  50  
E6J  H11  H11  H  0  1  N  N  N  28.645   7.221  21.344   3.775  -0.590   4.598  H11  E6J  51  
E6J  H12  H12  H  0  1  N  N  N  29.600   6.807  19.880   4.077  -0.979   2.888  H12  E6J  52  
E6J  H13  H13  H  0  1  N  N  N  28.714   8.716  18.697   1.833   0.340   2.476  H13  E6J  53  
E6J  H14  H14  H  0  1  N  N  N  27.882   9.300  20.178   2.164   1.038   4.079  H14  E6J  54  
E6J  H15  H15  H  0  1  N  N  N  29.075   7.324  17.457   2.701  -0.072   0.687  H15  E6J  55  
E6J  H16  H16  H  0  1  N  N  N  26.613   5.013  14.822   2.628   3.033  -2.270  H16  E6J  56  
E6J  H17  H17  H  0  1  N  N  N  25.057   6.347  18.586   3.880   3.902   1.713  H17  E6J  57  
E6J  H18  H18  H  0  1  N  N  N  23.634   5.676  16.081   4.340   5.445  -0.100  H18  E6J  58  
E6J  H19  H19  H  0  1  N  N  N  24.520   4.209  15.543   3.814   5.084  -1.761  H19  E6J  59  
E6J  H20  H20  H  0  1  N  N  N  22.236   3.253  18.288   2.734   7.275  -1.895  H20  E6J  60  
E6J  H21  H21  H  0  1  N  N  N  21.905   4.674  17.240   1.531   7.695  -0.652  H21  E6J  61  
E6J  H22  H22  H  0  1  N  N  N  22.454   3.127  16.510   3.260   7.636  -0.234  H22  E6J  62  
E6J  H23  H23  H  0  1  N  N  N  32.271   4.136  15.398  -0.222  -2.161  -0.987  H23  E6J  63  
E6J  H24  H24  H  0  1  N  N  N  30.750   4.252  12.728  -0.062   0.298  -1.476  H24  E6J  64  
E6J  H25  H25  H  0  1  N  N  N  30.211   3.480  14.258  -0.723  -0.016  -3.098  H25  E6J  65  
E6J  H26  H26  H  0  1  N  N  N  30.078   1.501  12.596  -2.655   1.379  -2.581  H26  E6J  66  
E6J  H27  H27  H  0  1  N  N  N  31.633   0.730  12.134  -1.993   1.693  -0.959  H27  E6J  67  
E6J  H28  H28  H  0  1  N  N  N  33.156   2.452  10.598  -3.364   1.390   1.022  H28  E6J  68  
E6J  H29  H29  H  0  1  N  N  N  30.830   4.098   7.427  -7.574   0.981   0.478  H29  E6J  69  
E6J  H30  H30  H  0  1  N  N  N  28.772   3.539   8.650  -7.227   0.616  -1.932  H30  E6J  70  
E6J  H31  H31  H  0  1  N  N  N  28.894   2.432  10.838  -4.950   0.643  -2.866  H31  E6J  71  
E6J  H32  H32  H  0  1  N  N  N  33.135   3.645   7.086  -4.740   1.583   2.860  H32  E6J  72  
E6J  H33  H33  H  0  1  N  N  N  33.094   5.795   8.299  -6.734   2.829   3.648  H33  E6J  73  
E6J  H34  H34  H  0  1  N  N  N  34.254   5.122   9.494  -6.088   3.539   2.149  H34  E6J  74  
E6J  H35  H35  H  0  1  N  N  N  34.743   5.311   7.776  -7.543   2.516   2.094  H35  E6J  75  
E6J  H36  H36  H  0  1  N  N  N  34.124   1.653   8.137  -7.357   0.056   2.493  H36  E6J  76  
E6J  H37  H37  H  0  1  N  N  N  35.341   2.893   7.681  -5.769  -0.673   2.832  H37  E6J  77  
E6J  H38  H38  H  0  1  N  N  N  34.852   2.705   9.399  -6.547   0.369   4.047  H38  E6J  78  
E6J  H39  H39  H  0  1  N  N  N  32.116   7.569  17.881   2.264  -2.650   0.187  H39  E6J  79  
E6J  H40  H40  H  0  1  N  N  N  30.455   5.890  16.493   2.612  -1.266  -0.831  H40  E6J  80  
E6J  H41  H41  H  0  1  N  N  N  31.917   1.931  14.087  -2.084  -0.705  -0.576  H41  E6J  81  
E6J  H43  H43  H  0  1  N  N  N  33.886   5.280  14.139  -0.921  -2.350  -3.799  H43  E6J  82  
#   #
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
E6J  C73  C79  SING  N  N   1  
E6J  C73  C75  SING  N  N   2  
E6J  C73  C66  SING  N  N   3  
E6J  C67  C66  DOUB  Y  N   4  
E6J  C67  C69  SING  Y  N   5  
E6J  C66  C64  SING  Y  N   6  
E6J  C69  C71  DOUB  Y  N   7  
E6J  C64  C63  DOUB  Y  N   8  
E6J  C71  C63  SING  Y  N   9  
E6J  C63  C60  SING  N  N  10  
E6J  C60  N58  SING  N  N  11  
E6J  N58  C55  SING  N  N  12  
E6J  C55  C51  SING  N  N  13  
E6J  O53  C51  SING  N  N  14  
E6J  O50  C49  DOUB  N  N  15  
E6J  C51  C3   SING  N  N  16  
E6J  C3   C5   SING  N  N  17  
E6J  C3   N1   SING  N  N  18  
E6J  C16  C14  DOUB  Y  N  19  
E6J  C16  C8   SING  Y  N  20  
E6J  C49  N1   SING  N  N  21  
E6J  C49  C35  SING  N  N  22  
E6J  C5   C8   SING  N  N  23  
E6J  C14  C12  SING  Y  N  24  
E6J  C36  C35  DOUB  Y  N  25  
E6J  C36  C38  SING  Y  N  26  
E6J  C8   C9   DOUB  Y  N  27  
E6J  C35  C33  SING  Y  N  28  
E6J  C41  C38  SING  N  N  29  
E6J  C41  O44  SING  N  N  30  
E6J  C38  C39  DOUB  Y  N  31  
E6J  C12  C11  DOUB  Y  N  32  
E6J  C9   C11  SING  Y  N  33  
E6J  C33  C32  DOUB  Y  N  34  
E6J  C45  O44  SING  N  N  35  
E6J  C11  O18  SING  N  N  36  
E6J  C39  C32  SING  Y  N  37  
E6J  C32  O31  SING  N  N  38  
E6J  O18  C19  SING  N  N  39  
E6J  O31  C28  SING  N  N  40  
E6J  C28  C25  SING  N  N  41  
E6J  C19  C22  SING  N  N  42  
E6J  C25  C22  SING  N  N  43  
E6J  C3   H1   SING  N  N  44  
E6J  C5   H2   SING  N  N  45  
E6J  C5   H3   SING  N  N  46  
E6J  C12  H4   SING  N  N  47  
E6J  C14  H5   SING  N  N  48  
E6J  C16  H6   SING  N  N  49  
E6J  C19  H7   SING  N  N  50  
E6J  C19  H8   SING  N  N  51  
E6J  C22  H9   SING  N  N  52  
E6J  C22  H10  SING  N  N  53  
E6J  C25  H11  SING  N  N  54  
E6J  C25  H12  SING  N  N  55  
E6J  C28  H13  SING  N  N  56  
E6J  C28  H14  SING  N  N  57  
E6J  C33  H15  SING  N  N  58  
E6J  C36  H16  SING  N  N  59  
E6J  C39  H17  SING  N  N  60  
E6J  C41  H18  SING  N  N  61  
E6J  C41  H19  SING  N  N  62  
E6J  C45  H20  SING  N  N  63  
E6J  C45  H21  SING  N  N  64  
E6J  C45  H22  SING  N  N  65  
E6J  C51  H23  SING  N  N  66  
E6J  C55  H24  SING  N  N  67  
E6J  C55  H25  SING  N  N  68  
E6J  C60  H26  SING  N  N  69  
E6J  C60  H27  SING  N  N  70  
E6J  C64  H28  SING  N  N  71  
E6J  C67  H29  SING  N  N  72  
E6J  C69  H30  SING  N  N  73  
E6J  C71  H31  SING  N  N  74  
E6J  C73  H32  SING  N  N  75  
E6J  C75  H33  SING  N  N  76  
E6J  C75  H34  SING  N  N  77  
E6J  C75  H35  SING  N  N  78  
E6J  C79  H36  SING  N  N  79  
E6J  C79  H37  SING  N  N  80  
E6J  C79  H38  SING  N  N  81  
E6J  C9   H39  SING  N  N  82  
E6J  N1   H40  SING  N  N  83  
E6J  N58  H41  SING  N  N  84  
E6J  O53  H43  SING  N  N  85  
#   #
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
E6J  SMILES            ACDLabs               12.01  "C2(Cc3cc(OCCCCOc1cc(cc(c1)COC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O"  
E6J  InChI             InChI                 1.03   "InChI=1S/C33H42N2O5/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(36)31-18-24-8-7-11-29(16-24)39-12-4-5-13-40-30-17-26(22-38-3)15-28(19-30)33(37)35-31/h6-11,14-17,19,23,31-32,34,36H,4-5,12-13,18,20-22H2,1-3H3,(H,35,37)/t31-,32+/m0/s1"  
E6J  InChIKey          InChI                 1.03   NGMBHSPURAEOBG-AJQTZOPKSA-N  
E6J  SMILES_CANONICAL  CACTVS                3.385  "COCc1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc4cccc(c4)C(C)C)c3"  
E6J  SMILES            CACTVS                3.385  "COCc1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c1)c2)[CH](O)CNCc4cccc(c4)C(C)C)c3"  
E6J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O"  
E6J  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
E6J  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one"  
E6J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(4~{S})-19-(methoxymethyl)-4-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-11,16-dioxa-3-azatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E6J  "Create component"  2017-12-04  RCSB  
E6J  "Initial release"   2020-06-03  RCSB  
##
