data_E5Y
#

_chem_comp.id                                   E5Y
_chem_comp.name                                 "(5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-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                              "C25 H45 N5 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                       479.656
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E5Y
_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       5QD0
_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
E5Y  C4   C1   C  0  1  Y  N  N  30.930   2.966  11.067   4.980  -0.640  -0.626  C4   E5Y   1  
E5Y  C5   C2   C  0  1  Y  N  N  32.080   3.422  10.418   5.517  -0.454   0.652  C5   E5Y   2  
E5Y  C8   C3   C  0  1  N  N  N  32.388   4.815   8.220   7.669   0.504   1.630  C8   E5Y   3  
E5Y  C11  C4   C  0  1  N  N  N  33.888   4.889   8.476   7.295   1.890   2.159  C11  E5Y   4  
E5Y  C18  C5   C  0  1  N  N  N  30.804   2.190  12.341   3.639  -1.253  -0.940  C18  E5Y   5  
E5Y  C14  C6   C  0  1  N  N  N  34.606   5.735   7.494   8.245   2.277   3.293  C14  E5Y   6  
E5Y  C23  C7   C  0  1  N  N  N  30.678   4.133  13.881   1.317  -0.748  -1.405  C23  E5Y   7  
E5Y  C26  C8   C  0  1  N  N  R  31.618   4.945  14.788   0.305   0.388  -1.561  C26  E5Y   8  
E5Y  C30  C9   C  0  1  N  N  S  30.960   6.308  15.096  -0.962  -0.146  -2.232  C30  E5Y   9  
E5Y  C34  C10  C  0  1  N  N  N  28.499   6.147  15.298  -0.996  -2.281  -1.038  C34  E5Y  10  
E5Y  C35  C11  C  0  1  N  N  S  27.327   5.921  16.263  -1.672  -3.261  -0.018  C35  E5Y  11  
E5Y  C38  C12  C  0  1  N  N  N  26.844   6.755  18.450  -3.226  -1.796   1.209  C38  E5Y  12  
E5Y  C39  C13  C  0  1  N  N  N  26.738   7.874  19.443  -3.631  -1.222   2.572  C39  E5Y  13  
E5Y  C43  C14  C  0  1  N  N  N  28.572   9.057  20.422  -4.767   0.884   2.595  C43  E5Y  14  
E5Y  C46  C15  C  0  1  N  N  N  29.973   8.789  20.910  -5.602   1.715   1.638  C46  E5Y  15  
E5Y  C49  C16  C  0  1  N  N  N  31.045   9.337  19.962  -4.945   3.022   1.347  C49  E5Y  16  
E5Y  C52  C17  C  0  1  N  N  N  30.474  10.164  18.794  -5.095   3.310  -0.146  C52  E5Y  17  
E5Y  C55  C18  C  0  1  N  N  N  31.514  10.611  17.797  -3.690   3.823  -0.732  C55  E5Y  18  
E5Y  C58  C19  C  0  1  N  N  N  32.191   9.455  17.087  -3.218   2.974  -1.884  C58  E5Y  19  
E5Y  C61  C20  C  0  1  N  N  R  31.242   8.573  16.293  -2.088   2.006  -1.454  C61  E5Y  20  
E5Y  C63  C21  C  0  1  N  N  N  31.905   7.271  15.819  -1.908   1.023  -2.570  C63  E5Y  21  
E5Y  C66  C22  C  0  1  N  N  N  30.609   9.351  15.142  -2.375   1.383  -0.175  C66  E5Y  22  
E5Y  C7   C23  C  0  1  Y  N  N  31.639   4.096   9.314   6.733   0.123   0.512  C7   E5Y  23  
E5Y  C71  C24  C  0  1  N  N  N  27.469   8.392  16.649  -1.150  -2.646   2.408  C71  E5Y  24  
E5Y  C75  C25  C  0  1  N  N  N  26.026   5.621  15.536  -2.802  -3.983  -0.714  C75  E5Y  25  
E5Y  N1   N1   N  0  1  Y  N  N  30.295   4.032   9.341   6.958   0.295  -0.807  N1   E5Y  26  
E5Y  N21  N2   N  0  1  N  N  N  31.382   2.871  13.485   2.639  -0.188  -1.097  N21  E5Y  27  
E5Y  N3   N3   N  0  1  Y  N  N  29.822   3.342  10.417   5.840  -0.187  -1.501  N3   E5Y  28  
E5Y  N32  N4   N  0  1  N  N  N  29.726   6.132  15.863  -1.651  -1.089  -1.411  N32  E5Y  29  
E5Y  N37  N5   N  0  1  N  N  N  27.204   7.047  17.178  -2.050  -2.521   1.212  N37  E5Y  30  
E5Y  O28  O1   O  0  1  N  N  N  32.883   5.116  14.134   0.871   1.423  -2.367  O28  E5Y  31  
E5Y  O42  O2   O  0  1  N  N  N  27.862   7.830  20.332  -4.864  -0.542   2.351  O42  E5Y  32  
E5Y  O70  O3   O  0  1  N  N  N  26.651   5.603  18.816  -3.898  -1.627   0.278  O70  E5Y  33  
E5Y  O79  O4   O  0  1  N  N  N  28.309   6.322  14.095   0.063  -2.487  -1.488  O79  E5Y  34  
E5Y  H1   H1   H  0  1  N  N  N  33.105   3.273  10.725   5.044  -0.722   1.585  H1   E5Y  35  
E5Y  H2   H2   H  0  1  N  N  N  31.995   5.839   8.141   8.693   0.522   1.256  H2   E5Y  36  
E5Y  H3   H3   H  0  1  N  N  N  32.220   4.283   7.272   7.590  -0.226   2.435  H3   E5Y  37  
E5Y  H4   H4   H  0  1  N  N  N  34.301   3.871   8.429   7.375   2.620   1.353  H4   E5Y  38  
E5Y  H5   H5   H  0  1  N  N  N  34.051   5.305   9.481   6.271   1.872   2.533  H5   E5Y  39  
E5Y  H6   H6   H  0  1  N  N  N  29.736   2.016  12.540   3.709  -1.825  -1.865  H6   E5Y  40  
E5Y  H7   H7   H  0  1  N  N  N  31.315   1.224  12.214   3.342  -1.913  -0.126  H7   E5Y  41  
E5Y  H8   H8   H  0  1  N  N  N  35.679   5.746   7.734   7.979   3.264   3.670  H8   E5Y  42  
E5Y  H9   H9   H  0  1  N  N  N  34.461   5.327   6.483   8.166   1.547   4.099  H9   E5Y  43  
E5Y  H10  H10  H  0  1  N  N  N  34.211   6.761   7.535   9.269   2.295   2.920  H10  E5Y  44  
E5Y  H11  H11  H  0  1  N  N  N  30.430   4.718  12.983   1.003  -1.406  -0.594  H11  E5Y  45  
E5Y  H12  H12  H  0  1  N  N  N  29.754   3.889  14.426   1.370  -1.317  -2.333  H12  E5Y  46  
E5Y  H13  H13  H  0  1  N  N  N  31.753   4.399  15.734   0.054   0.789  -0.578  H13  E5Y  47  
E5Y  H14  H14  H  0  1  N  N  N  30.700   6.768  14.131  -0.654  -0.600  -3.148  H14  E5Y  48  
E5Y  H15  H15  H  0  1  N  N  N  27.574   5.030  16.859  -0.869  -4.008   0.250  H15  E5Y  49  
E5Y  H16  H16  H  0  1  N  N  N  26.728   8.837  18.911  -3.860  -2.124   3.268  H16  E5Y  50  
E5Y  H17  H17  H  0  1  N  N  N  25.808   7.765  20.021  -2.819  -0.594   2.989  H17  E5Y  51  
E5Y  H18  H18  H  0  1  N  N  N  28.613   9.531  19.430  -3.711   1.185   2.654  H18  E5Y  52  
E5Y  H19  H19  H  0  1  N  N  N  28.059   9.727  21.128  -5.152   1.079   3.611  H19  E5Y  53  
E5Y  H20  H20  H  0  1  N  N  N  30.110   7.702  21.005  -5.691   1.118   0.716  H20  E5Y  54  
E5Y  H21  H21  H  0  1  N  N  N  30.099   9.262  21.895  -6.595   1.868   2.112  H21  E5Y  55  
E5Y  H22  H22  H  0  1  N  N  N  31.606   8.488  19.545  -5.447   3.766   1.928  H22  E5Y  56  
E5Y  H23  H23  H  0  1  N  N  N  31.726   9.978  20.541  -3.914   2.993   1.611  H23  E5Y  57  
E5Y  H24  H24  H  0  1  N  N  N  29.985  11.058  19.209  -5.285   2.427  -0.659  H24  E5Y  58  
E5Y  H25  H25  H  0  1  N  N  N  29.729   9.550  18.266  -5.812   4.063  -0.229  H25  E5Y  59  
E5Y  H26  H26  H  0  1  N  N  N  32.281  11.193  18.328  -3.855   4.829  -1.126  H26  E5Y  60  
E5Y  H27  H27  H  0  1  N  N  N  31.027  11.248  17.044  -2.951   3.938   0.037  H27  E5Y  61  
E5Y  H28  H28  H  0  1  N  N  N  32.692   8.831  17.842  -4.083   2.290  -2.234  H28  E5Y  62  
E5Y  H29  H29  H  0  1  N  N  N  32.941   9.866  16.395  -2.950   3.563  -2.704  H29  E5Y  63  
E5Y  H30  H30  H  0  1  N  N  N  30.426   8.286  16.972  -1.201   2.618  -1.383  H30  E5Y  64  
E5Y  H31  H31  H  0  1  N  N  N  32.316   6.754  16.699  -1.533   1.501  -3.531  H31  E5Y  65  
E5Y  H32  H32  H  0  1  N  N  N  32.723   7.532  15.131  -2.939   0.598  -2.834  H32  E5Y  66  
E5Y  H33  H33  H  0  1  N  N  N  30.149  10.272  15.530  -3.304   0.817  -0.247  H33  E5Y  67  
E5Y  H34  H34  H  0  1  N  N  N  31.384   9.611  14.405  -1.560   0.711   0.094  H34  E5Y  68  
E5Y  H35  H35  H  0  1  N  N  N  29.838   8.731  14.661  -2.477   2.153   0.590  H35  E5Y  69  
E5Y  H36  H36  H  0  1  N  N  N  27.338   9.134  17.450  -0.392  -1.865   2.375  H36  E5Y  70  
E5Y  H37  H37  H  0  1  N  N  N  28.501   8.440  16.270  -1.740  -2.542   3.319  H37  E5Y  71  
E5Y  H38  H38  H  0  1  N  N  N  26.767   8.609  15.830  -0.667  -3.623   2.398  H38  E5Y  72  
E5Y  H39  H39  H  0  1  N  N  N  25.222   5.468  16.271  -2.408  -4.545  -1.561  H39  E5Y  73  
E5Y  H40  H40  H  0  1  N  N  N  25.768   6.467  14.881  -3.281  -4.668  -0.015  H40  E5Y  74  
E5Y  H41  H41  H  0  1  N  N  N  26.146   4.711  14.929  -3.533  -3.256  -1.069  H41  E5Y  75  
E5Y  H42  H42  H  0  1  N  N  N  29.707   4.446   8.646   7.751   0.687  -1.205  H42  E5Y  76  
E5Y  H43  H43  H  0  1  N  N  N  31.361   2.245  14.264   2.602   0.397  -0.276  H43  E5Y  77  
E5Y  H45  H45  H  0  1  N  N  N  29.794   5.994  16.851  -2.604  -0.942  -1.140  H45  E5Y  78  
E5Y  H46  H46  H  0  1  N  N  N  33.464   5.618  14.694   1.118   1.138  -3.257  H46  E5Y  79  
#   #
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
E5Y  C14  C11  SING  N  N   1  
E5Y  C8   C11  SING  N  N   2  
E5Y  C8   C7   SING  N  N   3  
E5Y  C7   N1   SING  Y  N   4  
E5Y  C7   C5   DOUB  Y  N   5  
E5Y  N1   N3   SING  Y  N   6  
E5Y  N3   C4   DOUB  Y  N   7  
E5Y  C5   C4   SING  Y  N   8  
E5Y  C4   C18  SING  N  N   9  
E5Y  C18  N21  SING  N  N  10  
E5Y  N21  C23  SING  N  N  11  
E5Y  C23  C26  SING  N  N  12  
E5Y  O79  C34  DOUB  N  N  13  
E5Y  O28  C26  SING  N  N  14  
E5Y  C26  C30  SING  N  N  15  
E5Y  C30  C63  SING  N  N  16  
E5Y  C30  N32  SING  N  N  17  
E5Y  C66  C61  SING  N  N  18  
E5Y  C34  N32  SING  N  N  19  
E5Y  C34  C35  SING  N  N  20  
E5Y  C75  C35  SING  N  N  21  
E5Y  C63  C61  SING  N  N  22  
E5Y  C35  N37  SING  N  N  23  
E5Y  C61  C58  SING  N  N  24  
E5Y  C71  N37  SING  N  N  25  
E5Y  C58  C55  SING  N  N  26  
E5Y  N37  C38  SING  N  N  27  
E5Y  C55  C52  SING  N  N  28  
E5Y  C38  O70  DOUB  N  N  29  
E5Y  C38  C39  SING  N  N  30  
E5Y  C52  C49  SING  N  N  31  
E5Y  C39  O42  SING  N  N  32  
E5Y  C49  C46  SING  N  N  33  
E5Y  O42  C43  SING  N  N  34  
E5Y  C43  C46  SING  N  N  35  
E5Y  C5   H1   SING  N  N  36  
E5Y  C8   H2   SING  N  N  37  
E5Y  C8   H3   SING  N  N  38  
E5Y  C11  H4   SING  N  N  39  
E5Y  C11  H5   SING  N  N  40  
E5Y  C18  H6   SING  N  N  41  
E5Y  C18  H7   SING  N  N  42  
E5Y  C14  H8   SING  N  N  43  
E5Y  C14  H9   SING  N  N  44  
E5Y  C14  H10  SING  N  N  45  
E5Y  C23  H11  SING  N  N  46  
E5Y  C23  H12  SING  N  N  47  
E5Y  C26  H13  SING  N  N  48  
E5Y  C30  H14  SING  N  N  49  
E5Y  C35  H15  SING  N  N  50  
E5Y  C39  H16  SING  N  N  51  
E5Y  C39  H17  SING  N  N  52  
E5Y  C43  H18  SING  N  N  53  
E5Y  C43  H19  SING  N  N  54  
E5Y  C46  H20  SING  N  N  55  
E5Y  C46  H21  SING  N  N  56  
E5Y  C49  H22  SING  N  N  57  
E5Y  C49  H23  SING  N  N  58  
E5Y  C52  H24  SING  N  N  59  
E5Y  C52  H25  SING  N  N  60  
E5Y  C55  H26  SING  N  N  61  
E5Y  C55  H27  SING  N  N  62  
E5Y  C58  H28  SING  N  N  63  
E5Y  C58  H29  SING  N  N  64  
E5Y  C61  H30  SING  N  N  65  
E5Y  C63  H31  SING  N  N  66  
E5Y  C63  H32  SING  N  N  67  
E5Y  C66  H33  SING  N  N  68  
E5Y  C66  H34  SING  N  N  69  
E5Y  C66  H35  SING  N  N  70  
E5Y  C71  H36  SING  N  N  71  
E5Y  C71  H37  SING  N  N  72  
E5Y  C71  H38  SING  N  N  73  
E5Y  C75  H39  SING  N  N  74  
E5Y  C75  H40  SING  N  N  75  
E5Y  C75  H41  SING  N  N  76  
E5Y  N1   H42  SING  N  N  77  
E5Y  N21  H43  SING  N  N  78  
E5Y  N32  H45  SING  N  N  79  
E5Y  O28  H46  SING  N  N  80  
#   #
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
E5Y  SMILES            ACDLabs               12.01  "c2(CNCC(C1CC(CCCCCCOCC(=O)N(C(C(N1)=O)C)C)C)O)cc(CCC)nn2"  
E5Y  InChI             InChI                 1.03   "InChI=1S/C25H45N5O4/c1-5-10-20-14-21(29-28-20)15-26-16-23(31)22-13-18(2)11-8-6-7-9-12-34-17-24(32)30(4)19(3)25(33)27-22/h14,18-19,22-23,26,31H,5-13,15-17H2,1-4H3,(H,27,33)(H,28,29)/t18-,19+,22+,23-/m1/s1"  
E5Y  InChIKey          InChI                 1.03   NLWPKRWRLRUIHJ-CQIJRDABSA-N  
E5Y  SMILES_CANONICAL  CACTVS                3.385  "CCCc1[nH]nc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N2)c1"  
E5Y  SMILES            CACTVS                3.385  "CCCc1[nH]nc(CNC[CH](O)[CH]2C[CH](C)CCCCCCOCC(=O)N(C)[CH](C)C(=O)N2)c1"  
E5Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCc1cc(n[nH]1)CNC[C@H]([C@@H]2C[C@@H](CCCCCCOCC(=O)N([C@H](C(=O)N2)C)C)C)O"  
E5Y  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCc1cc(n[nH]1)CNCC(C2CC(CCCCCCOCC(=O)N(C(C(=O)N2)C)C)C)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
E5Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione"  
E5Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(5~{S},8~{S},10~{R})-4,5,10-trimethyl-8-[(1~{R})-1-oxidanyl-2-[(5-propyl-1~{H}-pyrazol-3-yl)methylamino]ethyl]-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
E5Y  "Create component"  2017-12-04  RCSB  
E5Y  "Initial release"   2020-06-03  RCSB  
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