data_E6Y
#

_chem_comp.id                                   E6Y
_chem_comp.name                                 "(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H51 N3 O4"
_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                       529.754
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E6Y
_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       5QD9
_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
E6Y  C2   C1   C  0  1  N  N  S  27.328   5.705  16.209  -1.268  -2.605  -1.544  C2   E6Y   1  
E6Y  C4   C2   C  0  1  N  N  N  28.388   5.952  15.126  -0.520  -1.317  -1.320  C4   E6Y   2  
E6Y  C12  C3   C  0  1  N  N  R  31.196   8.387  15.790  -2.269   2.461   0.262  C12  E6Y   3  
E6Y  C14  C4   C  0  1  N  N  N  32.224   9.265  16.527  -3.267   3.586  -0.044  C14  E6Y   4  
E6Y  C17  C5   C  0  1  N  N  N  31.626  10.408  17.351  -4.377   3.643   1.001  C17  E6Y   5  
E6Y  C20  C6   C  0  1  N  N  N  30.581   9.966  18.344  -5.681   3.111   0.405  C20  E6Y   6  
E6Y  C23  C7   C  0  1  N  N  N  31.114   9.075  19.460  -6.221   1.957   1.250  C23  E6Y   7  
E6Y  C26  C8   C  0  1  N  N  N  30.127   8.815  20.551  -6.602   0.790   0.338  C26  E6Y   8  
E6Y  C29  C9   C  0  1  N  N  N  28.729   9.051  20.096  -6.144  -0.532   0.959  C29  E6Y   9  
E6Y  C33  C10  C  0  1  N  N  N  26.862   7.806  19.335  -4.642  -2.277   0.266  C33  E6Y  10  
E6Y  C36  C11  C  0  1  N  N  N  26.919   6.630  18.399  -3.527  -2.074  -0.738  C36  E6Y  11  
E6Y  C38  C12  C  0  1  N  N  N  30.593   9.120  14.601  -3.041   1.177   0.558  C38  E6Y  12  
E6Y  C42  C13  C  0  1  N  N  R  31.531   4.785  14.352   0.160   0.910   0.523  C42  E6Y  13  
E6Y  C46  C14  C  0  1  N  N  N  30.644   3.956  13.439   1.215  -0.199   0.496  C46  E6Y  14  
E6Y  C51  C15  C  0  1  N  N  N  30.733   2.074  11.969   3.011  -1.222   1.756  C51  E6Y  15  
E6Y  C52  C16  C  0  1  N  N  N  31.146   0.644  11.821   3.056  -2.112   3.000  C52  E6Y  16  
E6Y  C55  C17  C  0  1  N  N  N  29.867   0.953  12.538   2.499  -2.662   1.686  C55  E6Y  17  
E6Y  C58  C18  C  0  1  Y  N  N  30.665   2.806  10.649   4.319  -0.915   1.072  C58  E6Y  18  
E6Y  C59  C19  C  0  1  Y  N  N  31.852   3.146  10.004   4.478   0.276   0.390  C59  E6Y  19  
E6Y  C61  C20  C  0  1  Y  N  N  31.821   3.827   8.792   5.677   0.558  -0.238  C61  E6Y  20  
E6Y  C62  C21  C  0  1  Y  N  N  30.590   4.177   8.244   6.717  -0.352  -0.182  C62  E6Y  21  
E6Y  C64  C22  C  0  1  Y  N  N  29.408   3.851   8.888   6.558  -1.542   0.502  C64  E6Y  22  
E6Y  C66  C23  C  0  1  Y  N  N  29.445   3.161  10.082   5.360  -1.822   1.133  C66  E6Y  23  
E6Y  C68  C24  C  0  1  N  N  N  33.116   4.209   8.074   5.851   1.856  -0.983  C68  E6Y  24  
E6Y  C69  C25  C  0  1  N  N  N  33.994   2.979   7.836   7.233   1.887  -1.639  C69  E6Y  25  
E6Y  C7   C26  C  0  1  N  N  S  30.813   6.095  14.684  -0.447   1.067  -0.867  C7   E6Y  26  
E6Y  C73  C27  C  0  1  N  N  N  32.788   4.852   6.747   4.773   1.973  -2.062  C73  E6Y  27  
E6Y  C77  C28  C  0  1  N  N  N  33.913   5.224   8.917   5.724   3.026  -0.006  C77  E6Y  28  
E6Y  C82  C29  C  0  1  N  N  N  25.970   5.341  15.629  -1.750  -2.715  -2.984  C82  E6Y  29  
E6Y  C86  C30  C  0  1  N  N  N  27.525   8.184  16.574  -2.181  -3.642   0.595  C86  E6Y  30  
E6Y  C9   C31  C  0  1  N  N  N  31.796   7.031  15.371  -1.357   2.286  -0.948  C9   E6Y  31  
E6Y  N1   N1   N  0  1  N  N  N  27.249   6.851  17.115  -2.362  -2.751  -0.569  N1   E6Y  32  
E6Y  N49  N2   N  0  1  N  N  N  31.459   2.821  12.986   2.013  -0.145   1.728  N49  E6Y  33  
E6Y  N5   N3   N  0  1  N  N  N  29.659   5.867  15.547  -1.203  -0.137  -1.280  N5   E6Y  34  
E6Y  O32  O1   O  0  1  N  N  N  28.035   7.822  20.122  -5.738  -1.427  -0.079  O32  E6Y  35  
E6Y  O37  O2   O  0  1  N  N  N  26.707   5.504  18.827  -3.729  -1.309  -1.657  O37  E6Y  36  
E6Y  O44  O3   O  0  1  N  N  N  32.767   5.054  13.676   0.772   2.139   0.918  O44  E6Y  37  
E6Y  O81  O4   O  0  1  N  N  N  28.072   6.210  13.966   0.693  -1.351  -1.205  O81  E6Y  38  
E6Y  H1   H1   H  0  1  N  N  N  27.669   4.839  16.796  -0.554  -3.433  -1.367  H1   E6Y  39  
E6Y  H2   H2   H  0  1  N  N  N  30.380   8.178  16.497  -1.685   2.749   1.136  H2   E6Y  40  
E6Y  H3   H3   H  0  1  N  N  N  32.799   8.619  17.207  -2.731   4.538  -0.057  H3   E6Y  41  
E6Y  H4   H4   H  0  1  N  N  N  32.899   9.702  15.777  -3.700   3.415  -1.031  H4   E6Y  42  
E6Y  H5   H5   H  0  1  N  N  N  32.441  10.900  17.902  -4.112   3.094   1.896  H5   E6Y  43  
E6Y  H6   H6   H  0  1  N  N  N  31.164  11.128  16.660  -4.533   4.694   1.286  H6   E6Y  44  
E6Y  H7   H7   H  0  1  N  N  N  30.139  10.863  18.801  -6.419   3.916   0.382  H7   E6Y  45  
E6Y  H8   H8   H  0  1  N  N  N  29.803   9.410  17.801  -5.503   2.766  -0.614  H8   E6Y  46  
E6Y  H9   H9   H  0  1  N  N  N  31.408   8.110  19.022  -5.470   1.637   1.968  H9   E6Y  47  
E6Y  H10  H10  H  0  1  N  N  N  31.997   9.562  19.900  -7.109   2.293   1.791  H10  E6Y  48  
E6Y  H11  H11  H  0  1  N  N  N  30.224   7.769  20.878  -7.686   0.770   0.209  H11  E6Y  49  
E6Y  H12  H12  H  0  1  N  N  N  30.345   9.485  21.396  -6.126   0.915  -0.635  H12  E6Y  50  
E6Y  H13  H13  H  0  1  N  N  N  28.735   9.452  19.072  -5.312  -0.352   1.637  H13  E6Y  51  
E6Y  H14  H14  H  0  1  N  N  N  28.237   9.769  20.768  -6.971  -0.976   1.515  H14  E6Y  52  
E6Y  H15  H15  H  0  1  N  N  N  26.795   8.738  18.754  -4.971  -3.316   0.235  H15  E6Y  53  
E6Y  H16  H16  H  0  1  N  N  N  25.981   7.716  19.987  -4.289  -2.025   1.263  H16  E6Y  54  
E6Y  H17  H17  H  0  1  N  N  N  30.175  10.081  14.936  -3.645   0.907  -0.309  H17  E6Y  55  
E6Y  H18  H18  H  0  1  N  N  N  31.374   9.302  13.848  -2.339   0.373   0.777  H18  E6Y  56  
E6Y  H19  H19  H  0  1  N  N  N  29.794   8.507  14.159  -3.692   1.335   1.418  H19  E6Y  57  
E6Y  H20  H20  H  0  1  N  N  N  31.715   4.229  15.283  -0.623   0.649   1.235  H20  E6Y  58  
E6Y  H21  H21  H  0  1  N  N  N  30.317   4.557  12.578   0.721  -1.168   0.425  H21  E6Y  59  
E6Y  H22  H22  H  0  1  N  N  N  29.763   3.595  13.990   1.867  -0.059  -0.366  H22  E6Y  60  
E6Y  H23  H23  H  0  1  N  N  N  31.115   0.166  10.831   4.031  -2.475   3.325  H23  E6Y  61  
E6Y  H24  H24  H  0  1  N  N  N  32.010   0.264  12.385   2.345  -1.897   3.798  H24  E6Y  62  
E6Y  H25  H25  H  0  1  N  N  N  28.900   0.711  12.072   1.421  -2.810   1.619  H25  E6Y  63  
E6Y  H26  H26  H  0  1  N  N  N  29.795   0.809  13.626   3.108  -3.387   1.146  H26  E6Y  64  
E6Y  H27  H27  H  0  1  N  N  N  32.800   2.880  10.447   3.666   0.987   0.346  H27  E6Y  65  
E6Y  H28  H28  H  0  1  N  N  N  30.556   4.709   7.305   7.654  -0.132  -0.673  H28  E6Y  66  
E6Y  H29  H29  H  0  1  N  N  N  28.460   4.136   8.457   7.370  -2.253   0.545  H29  E6Y  67  
E6Y  H30  H30  H  0  1  N  N  N  28.523   2.895  10.579   5.236  -2.752   1.667  H30  E6Y  68  
E6Y  H31  H31  H  0  1  N  N  N  34.235   2.508   8.800   7.330   1.044  -2.323  H31  E6Y  69  
E6Y  H32  H32  H  0  1  N  N  N  33.454   2.260   7.202   7.353   2.819  -2.191  H32  E6Y  70  
E6Y  H33  H33  H  0  1  N  N  N  34.924   3.284   7.334   8.002   1.820  -0.869  H33  E6Y  71  
E6Y  H34  H34  H  0  1  N  N  N  30.482   6.561  13.744   0.380   1.209  -1.585  H34  E6Y  72  
E6Y  H35  H35  H  0  1  N  N  N  32.157   5.737   6.914   3.793   2.046  -1.590  H35  E6Y  73  
E6Y  H36  H36  H  0  1  N  N  N  33.719   5.155   6.247   4.954   2.864  -2.663  H36  E6Y  74  
E6Y  H37  H37  H  0  1  N  N  N  32.249   4.132   6.114   4.802   1.091  -2.703  H37  E6Y  75  
E6Y  H38  H38  H  0  1  N  N  N  34.164   4.777   9.890   6.531   2.979   0.724  H38  E6Y  76  
E6Y  H39  H39  H  0  1  N  N  N  34.839   5.493   8.388   5.784   3.966  -0.555  H39  E6Y  77  
E6Y  H40  H40  H  0  1  N  N  N  33.305   6.127   9.074   4.765   2.967   0.508  H40  E6Y  78  
E6Y  H41  H41  H  0  1  N  N  N  25.254   5.176  16.447  -2.385  -1.861  -3.221  H41  E6Y  79  
E6Y  H42  H42  H  0  1  N  N  N  25.613   6.161  14.989  -0.891  -2.727  -3.655  H42  E6Y  80  
E6Y  H43  H43  H  0  1  N  N  N  26.061   4.422  15.031  -2.320  -3.636  -3.108  H43  E6Y  81  
E6Y  H44  H44  H  0  1  N  N  N  27.425   8.933  17.374  -1.740  -3.080   1.418  H44  E6Y  82  
E6Y  H45  H45  H  0  1  N  N  N  28.548   8.212  16.171  -3.149  -4.038   0.903  H45  E6Y  83  
E6Y  H46  H46  H  0  1  N  N  N  26.809   8.409  15.770  -1.522  -4.467   0.323  H46  E6Y  84  
E6Y  H47  H47  H  0  1  N  N  N  32.176   6.529  16.273  -1.976   2.209  -1.850  H47  E6Y  85  
E6Y  H48  H48  H  0  1  N  N  N  32.630   7.222  14.679  -0.736   3.185  -1.054  H48  E6Y  86  
E6Y  H49  H49  H  0  1  N  N  N  31.656   2.222  13.762   1.421  -0.179   2.545  H49  E6Y  87  
E6Y  H51  H51  H  0  1  N  N  N  29.825   5.634  16.505  -2.139  -0.082  -1.549  H51  E6Y  88  
E6Y  H52  H52  H  0  1  N  N  N  33.330   5.573  14.239   1.480   2.433   0.328  H52  E6Y  89  
#   #
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
E6Y  C73  C68  SING  N  N   1  
E6Y  C69  C68  SING  N  N   2  
E6Y  C68  C61  SING  N  N   3  
E6Y  C68  C77  SING  N  N   4  
E6Y  C62  C61  DOUB  Y  N   5  
E6Y  C62  C64  SING  Y  N   6  
E6Y  C61  C59  SING  Y  N   7  
E6Y  C64  C66  DOUB  Y  N   8  
E6Y  C59  C58  DOUB  Y  N   9  
E6Y  C66  C58  SING  Y  N  10  
E6Y  C58  C51  SING  N  N  11  
E6Y  C52  C51  SING  N  N  12  
E6Y  C52  C55  SING  N  N  13  
E6Y  C51  C55  SING  N  N  14  
E6Y  C51  N49  SING  N  N  15  
E6Y  N49  C46  SING  N  N  16  
E6Y  C46  C42  SING  N  N  17  
E6Y  O44  C42  SING  N  N  18  
E6Y  O81  C4   DOUB  N  N  19  
E6Y  C42  C7   SING  N  N  20  
E6Y  C38  C12  SING  N  N  21  
E6Y  C7   C9   SING  N  N  22  
E6Y  C7   N5   SING  N  N  23  
E6Y  C4   N5   SING  N  N  24  
E6Y  C4   C2   SING  N  N  25  
E6Y  C9   C12  SING  N  N  26  
E6Y  C82  C2   SING  N  N  27  
E6Y  C12  C14  SING  N  N  28  
E6Y  C2   N1   SING  N  N  29  
E6Y  C14  C17  SING  N  N  30  
E6Y  C86  N1   SING  N  N  31  
E6Y  N1   C36  SING  N  N  32  
E6Y  C17  C20  SING  N  N  33  
E6Y  C20  C23  SING  N  N  34  
E6Y  C36  O37  DOUB  N  N  35  
E6Y  C36  C33  SING  N  N  36  
E6Y  C33  O32  SING  N  N  37  
E6Y  C23  C26  SING  N  N  38  
E6Y  C29  O32  SING  N  N  39  
E6Y  C29  C26  SING  N  N  40  
E6Y  C2   H1   SING  N  N  41  
E6Y  C12  H2   SING  N  N  42  
E6Y  C14  H3   SING  N  N  43  
E6Y  C14  H4   SING  N  N  44  
E6Y  C17  H5   SING  N  N  45  
E6Y  C17  H6   SING  N  N  46  
E6Y  C20  H7   SING  N  N  47  
E6Y  C20  H8   SING  N  N  48  
E6Y  C23  H9   SING  N  N  49  
E6Y  C23  H10  SING  N  N  50  
E6Y  C26  H11  SING  N  N  51  
E6Y  C26  H12  SING  N  N  52  
E6Y  C29  H13  SING  N  N  53  
E6Y  C29  H14  SING  N  N  54  
E6Y  C33  H15  SING  N  N  55  
E6Y  C33  H16  SING  N  N  56  
E6Y  C38  H17  SING  N  N  57  
E6Y  C38  H18  SING  N  N  58  
E6Y  C38  H19  SING  N  N  59  
E6Y  C42  H20  SING  N  N  60  
E6Y  C46  H21  SING  N  N  61  
E6Y  C46  H22  SING  N  N  62  
E6Y  C52  H23  SING  N  N  63  
E6Y  C52  H24  SING  N  N  64  
E6Y  C55  H25  SING  N  N  65  
E6Y  C55  H26  SING  N  N  66  
E6Y  C59  H27  SING  N  N  67  
E6Y  C62  H28  SING  N  N  68  
E6Y  C64  H29  SING  N  N  69  
E6Y  C66  H30  SING  N  N  70  
E6Y  C69  H31  SING  N  N  71  
E6Y  C69  H32  SING  N  N  72  
E6Y  C69  H33  SING  N  N  73  
E6Y  C7   H34  SING  N  N  74  
E6Y  C73  H35  SING  N  N  75  
E6Y  C73  H36  SING  N  N  76  
E6Y  C73  H37  SING  N  N  77  
E6Y  C77  H38  SING  N  N  78  
E6Y  C77  H39  SING  N  N  79  
E6Y  C77  H40  SING  N  N  80  
E6Y  C82  H41  SING  N  N  81  
E6Y  C82  H42  SING  N  N  82  
E6Y  C82  H43  SING  N  N  83  
E6Y  C86  H44  SING  N  N  84  
E6Y  C86  H45  SING  N  N  85  
E6Y  C86  H46  SING  N  N  86  
E6Y  C9   H47  SING  N  N  87  
E6Y  C9   H48  SING  N  N  88  
E6Y  N49  H49  SING  N  N  89  
E6Y  N5   H51  SING  N  N  90  
E6Y  O44  H52  SING  N  N  91  
#   #
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
E6Y  SMILES            ACDLabs               12.01  "C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc(ccc2)C(C)(C)C)O)NC3=O)=O)C)C"  
E6Y  InChI             InChI                 1.03   "InChI=1S/C31H51N3O4/c1-22-12-9-7-8-10-17-38-21-28(36)34(6)23(2)29(37)33-26(18-22)27(35)20-32-31(15-16-31)25-14-11-13-24(19-25)30(3,4)5/h11,13-14,19,22-23,26-27,32,35H,7-10,12,15-18,20-21H2,1-6H3,(H,33,37)/t22-,23+,26+,27-/m1/s1"  
E6Y  InChIKey          InChI                 1.03   DTTFGMDFRQRNPI-GXVHRJHYSA-N  
E6Y  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C"  
E6Y  SMILES            CACTVS                3.385  "C[CH]1CCCCCCOCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O)CNC2(CC2)c3cccc(c3)C(C)(C)C"  
E6Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H]1CCCCCCOCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C"  
E6Y  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1CCCCCCOCC(=O)N(C(C(=O)NC(C1)C(CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C"  
#   #
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
E6Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione"  
E6Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(5~{S},8~{S},10~{R})-8-[(1~{R})-2-[[1-(3-~{tert}-butylphenyl)cyclopropyl]amino]-1-oxidanyl-ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E6Y  "Create component"  2017-12-04  RCSB  
E6Y  "Initial release"   2020-06-03  RCSB  
##
