data_E51
#

_chem_comp.id                                   E51
_chem_comp.name                                 "(2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H42 N2 O5 S"
_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                       494.687
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E51
_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       5QCU
_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
E51  C2   C1   C  0  1  N  N  N  27.277   7.064  17.217    2.749  -2.573   0.809  C2   E51   1  
E51  C5   C2   C  0  1  N  N  S  27.408   5.702  16.546    1.429  -2.747   0.054  C5   E51   2  
E51  C10  C3   C  0  1  N  N  S  30.831   6.001  14.878   -0.569   0.491  -0.122  C10  E51   3  
E51  C12  C4   C  0  1  N  N  N  31.829   6.980  15.526   -0.049   1.808  -0.703  C12  E51   4  
E51  C15  C5   C  0  1  N  N  R  31.141   8.196  16.165    1.267   2.182  -0.020  C15  E51   5  
E51  C17  C6   C  0  1  N  N  N  32.098   9.040  17.046    2.331   2.466  -1.082  C17  E51   6  
E51  C20  C7   C  0  1  N  N  N  31.353  10.049  17.986    3.431   3.345  -0.481  C20  E51   7  
E51  C23  C8   C  0  1  Y  N  N  30.525   9.345  19.029    4.570   2.475  -0.017  C23  E51   8  
E51  C24  C9   C  0  1  Y  N  N  29.138   9.266  18.906    4.357   1.132   0.228  C24  E51   9  
E51  C26  C10  C  0  1  Y  N  N  28.359   8.599  19.852    5.402   0.333   0.653  C26  E51  10  
E51  C27  C11  C  0  1  Y  N  N  28.994   8.008  20.930    6.660   0.877   0.834  C27  E51  11  
E51  C29  C12  C  0  1  Y  N  N  30.365   8.077  21.064    6.873   2.221   0.588  C29  E51  12  
E51  C31  C13  C  0  1  Y  N  N  31.125   8.739  20.119    5.828   3.020   0.162  C31  E51  13  
E51  C33  C14  C  0  1  N  N  N  26.853   8.489  19.690    5.168  -1.132   0.919  C33  E51  14  
E51  C36  C15  C  0  1  N  N  N  30.466   9.066  15.100    1.058   3.431   0.839  C36  E51  15  
E51  C40  C16  C  0  1  N  N  S  31.496   4.710  14.419   -1.971   0.209  -0.666  C40  E51  16  
E51  C44  C17  C  0  1  N  N  N  30.504   3.763  13.767   -2.489  -1.107  -0.083  C44  E51  17  
E51  C47  C18  C  0  1  N  N  R  31.146   2.837  12.747   -3.938  -1.325  -0.523  C47  E51  18  
E51  C49  C19  C  0  1  N  N  N  30.300   1.568  12.564   -4.405  -2.710  -0.072  C49  E51  19  
E51  C53  C20  C  0  1  N  N  N  31.275   3.511  11.396   -4.816  -0.271   0.100  C53  E51  20  
E51  C57  C21  C  0  1  N  N  N  32.670   3.931   9.411   -6.995   0.760   0.457  C57  E51  21  
E51  C60  C22  C  0  1  N  N  N  34.008   3.515   8.855   -8.444   0.542   0.016  C60  E51  22  
E51  C63  C23  C  0  1  N  N  N  34.120   3.575   7.325   -9.336   1.612   0.649  C63  E51  23  
E51  C66  C24  C  0  1  N  N  N  33.534   4.830   6.709  -10.785   1.394   0.208  C66  E51  24  
E51  C7   C25  C  0  1  N  N  N  28.442   5.916  15.447    0.506  -1.603   0.387  C7   E51  25  
E51  C71  C26  C  0  1  N  N  N  26.074   5.294  15.921    0.776  -4.067   0.467  C71  E51  26  
E51  N55  N1   N  0  1  N  N  N  32.419   3.339  10.746   -6.141  -0.265  -0.149  N55  E51  27  
E51  N8   N2   N  0  1  N  N  N  29.722   5.750  15.801    0.347  -0.599  -0.522  N8   E51  28  
E51  O42  O1   O  0  1  N  N  N  32.120   4.058  15.525   -1.919   0.112  -2.091  O42  E51  29  
E51  O54  O2   O  0  1  N  N  N  30.354   4.194  10.957   -4.331   0.572   0.825  O54  E51  30  
E51  O70  O3   O  0  1  N  N  N  28.102   6.238  14.287   -0.085  -1.576   1.446  O70  E51  31  
E51  O75  O4   O  0  1  N  N  N  24.960   7.170  18.421    4.599  -2.782  -1.058  O75  E51  32  
E51  O76  O5   O  0  1  N  N  N  26.737   5.854  19.482    3.342  -0.681  -0.928  O76  E51  33  
E51  S1   S1   S  0  1  N  N  N  26.353   7.027  18.747    3.966  -1.778  -0.276  S1   E51  34  
E51  H1   H1   H  0  1  N  N  N  28.287   7.444  17.431    2.585  -1.951   1.689  H1   E51  35  
E51  H2   H2   H  0  1  N  N  N  26.768   7.746  16.521    3.122  -3.550   1.119  H2   E51  36  
E51  H3   H3   H  0  1  N  N  N  27.751   4.943  17.264    1.623  -2.757  -1.018  H3   E51  37  
E51  H4   H4   H  0  1  N  N  N  30.425   6.497  13.984   -0.603   0.560   0.965  H4   E51  38  
E51  H5   H5   H  0  1  N  N  N  32.391   6.444  16.305    0.118   1.691  -1.774  H5   E51  39  
E51  H6   H6   H  0  1  N  N  N  32.525   7.336  14.752   -0.783   2.595  -0.534  H6   E51  40  
E51  H7   H7   H  0  1  N  N  N  30.348   7.813  16.825    1.596   1.358   0.613  H7   E51  41  
E51  H8   H8   H  0  1  N  N  N  32.692   8.356  17.670    2.764   1.526  -1.423  H8   E51  42  
E51  H9   H9   H  0  1  N  N  N  32.769   9.609  16.386    1.873   2.983  -1.925  H9   E51  43  
E51  H10  H10  H  0  1  N  N  N  32.099  10.680  18.492    3.790   4.043  -1.237  H10  E51  44  
E51  H11  H11  H  0  1  N  N  N  30.692  10.681  17.375    3.029   3.901   0.366  H11  E51  45  
E51  H12  H12  H  0  1  N  N  N  28.656   9.732  18.059    3.375   0.706   0.087  H12  E51  46  
E51  H13  H13  H  0  1  N  N  N  28.410   7.487  21.674    7.476   0.253   1.167  H13  E51  47  
E51  H14  H14  H  0  1  N  N  N  30.847   7.612  21.911    7.855   2.646   0.729  H14  E51  48  
E51  H15  H15  H  0  1  N  N  N  32.198   8.784  20.232    5.995   4.070  -0.029  H15  E51  49  
E51  H16  H16  H  0  1  N  N  N  26.490   9.386  19.167    6.109  -1.674   0.818  H16  E51  50  
E51  H17  H17  H  0  1  N  N  N  26.395   8.436  20.689    4.781  -1.261   1.930  H17  E51  51  
E51  H18  H18  H  0  1  N  N  N  29.982   9.928  15.583    0.181   3.295   1.472  H18  E51  52  
E51  H19  H19  H  0  1  N  N  N  31.222   9.423  14.385    1.936   3.593   1.465  H19  E51  53  
E51  H20  H20  H  0  1  N  N  N  29.709   8.472  14.567    0.909   4.296   0.193  H20  E51  54  
E51  H21  H21  H  0  1  N  N  N  32.261   4.969  13.672   -2.641   1.021  -0.382  H21  E51  55  
E51  H22  H22  H  0  1  N  N  N  29.731   4.360  13.260   -1.872  -1.931  -0.442  H22  E51  56  
E51  H23  H23  H  0  1  N  N  N  30.038   3.150  14.552   -2.442  -1.066   1.005  H23  E51  57  
E51  H24  H24  H  0  1  N  N  N  32.146   2.549  13.103   -4.002  -1.256  -1.609  H24  E51  58  
E51  H25  H25  H  0  1  N  N  N  30.190   1.057  13.532   -5.462  -2.833  -0.312  H25  E51  59  
E51  H26  H26  H  0  1  N  N  N  29.307   1.842  12.179   -3.824  -3.476  -0.587  H26  E51  60  
E51  H27  H27  H  0  1  N  N  N  30.797   0.896  11.849   -4.263  -2.809   1.004  H27  E51  61  
E51  H28  H28  H  0  1  N  N  N  32.646   5.027   9.498   -6.662   1.747   0.135  H28  E51  62  
E51  H29  H29  H  0  1  N  N  N  31.880   3.600   8.721   -6.931   0.691   1.543  H29  E51  63  
E51  H30  H30  H  0  1  N  N  N  34.202   2.480   9.171   -8.508   0.611  -1.069  H30  E51  64  
E51  H31  H31  H  0  1  N  N  N  34.776   4.178   9.280   -8.777  -0.445   0.338  H31  E51  65  
E51  H32  H32  H  0  1  N  N  N  33.592   2.706   6.906   -9.272   1.543   1.735  H32  E51  66  
E51  H33  H33  H  0  1  N  N  N  35.185   3.523   7.055   -9.003   2.599   0.327  H33  E51  67  
E51  H34  H34  H  0  1  N  N  N  33.655   4.794   5.616  -11.420   2.157   0.659  H34  E51  68  
E51  H35  H35  H  0  1  N  N  N  32.464   4.895   6.958  -10.849   1.463  -0.877  H35  E51  69  
E51  H36  H36  H  0  1  N  N  N  34.057   5.712   7.106  -11.118   0.408   0.530  H36  E51  70  
E51  H37  H37  H  0  1  N  N  N  25.328   5.140  16.715    0.582  -4.057   1.540  H37  E51  71  
E51  H38  H38  H  0  1  N  N  N  25.729   6.088  15.243   -0.164  -4.191  -0.071  H38  E51  72  
E51  H39  H39  H  0  1  N  N  N  26.205   4.360  15.355    1.444  -4.894   0.226  H39  E51  73  
E51  H40  H40  H  0  1  N  N  N  33.138   2.790  11.173   -6.529  -0.939  -0.729  H40  E51  74  
E51  H41  H41  H  0  1  N  N  N  29.929   5.443  16.730    0.805  -0.600  -1.377  H41  E51  75  
E51  H42  H42  H  0  1  N  N  N  32.741   4.650  15.933   -1.340  -0.592  -2.415  H42  E51  76  
#   #
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
E51  C66  C63  SING  N  N   1  
E51  C63  C60  SING  N  N   2  
E51  C60  C57  SING  N  N   3  
E51  C57  N55  SING  N  N   4  
E51  N55  C53  SING  N  N   5  
E51  O54  C53  DOUB  N  N   6  
E51  C53  C47  SING  N  N   7  
E51  C49  C47  SING  N  N   8  
E51  C47  C44  SING  N  N   9  
E51  C44  C40  SING  N  N  10  
E51  O70  C7   DOUB  N  N  11  
E51  C40  C10  SING  N  N  12  
E51  C40  O42  SING  N  N  13  
E51  C10  C12  SING  N  N  14  
E51  C10  N8   SING  N  N  15  
E51  C36  C15  SING  N  N  16  
E51  C7   N8   SING  N  N  17  
E51  C7   C5   SING  N  N  18  
E51  C12  C15  SING  N  N  19  
E51  C71  C5   SING  N  N  20  
E51  C15  C17  SING  N  N  21  
E51  C5   C2   SING  N  N  22  
E51  C17  C20  SING  N  N  23  
E51  C2   S1   SING  N  N  24  
E51  C20  C23  SING  N  N  25  
E51  O75  S1   DOUB  N  N  26  
E51  S1   O76  DOUB  N  N  27  
E51  S1   C33  SING  N  N  28  
E51  C24  C23  DOUB  Y  N  29  
E51  C24  C26  SING  Y  N  30  
E51  C23  C31  SING  Y  N  31  
E51  C33  C26  SING  N  N  32  
E51  C26  C27  DOUB  Y  N  33  
E51  C31  C29  DOUB  Y  N  34  
E51  C27  C29  SING  Y  N  35  
E51  C2   H1   SING  N  N  36  
E51  C2   H2   SING  N  N  37  
E51  C5   H3   SING  N  N  38  
E51  C10  H4   SING  N  N  39  
E51  C12  H5   SING  N  N  40  
E51  C12  H6   SING  N  N  41  
E51  C15  H7   SING  N  N  42  
E51  C17  H8   SING  N  N  43  
E51  C17  H9   SING  N  N  44  
E51  C20  H10  SING  N  N  45  
E51  C20  H11  SING  N  N  46  
E51  C24  H12  SING  N  N  47  
E51  C27  H13  SING  N  N  48  
E51  C29  H14  SING  N  N  49  
E51  C31  H15  SING  N  N  50  
E51  C33  H16  SING  N  N  51  
E51  C33  H17  SING  N  N  52  
E51  C36  H18  SING  N  N  53  
E51  C36  H19  SING  N  N  54  
E51  C36  H20  SING  N  N  55  
E51  C40  H21  SING  N  N  56  
E51  C44  H22  SING  N  N  57  
E51  C44  H23  SING  N  N  58  
E51  C47  H24  SING  N  N  59  
E51  C49  H25  SING  N  N  60  
E51  C49  H26  SING  N  N  61  
E51  C49  H27  SING  N  N  62  
E51  C57  H28  SING  N  N  63  
E51  C57  H29  SING  N  N  64  
E51  C60  H30  SING  N  N  65  
E51  C60  H31  SING  N  N  66  
E51  C63  H32  SING  N  N  67  
E51  C63  H33  SING  N  N  68  
E51  C66  H34  SING  N  N  69  
E51  C66  H35  SING  N  N  70  
E51  C66  H36  SING  N  N  71  
E51  C71  H37  SING  N  N  72  
E51  C71  H38  SING  N  N  73  
E51  C71  H39  SING  N  N  74  
E51  N55  H40  SING  N  N  75  
E51  N8   H41  SING  N  N  76  
E51  O42  H42  SING  N  N  77  
#   #
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
E51  SMILES            ACDLabs               12.01  "C1S(Cc2cc(CCC(CC(NC(C1C)=O)C(O)CC(C)C(NCCCC)=O)C)ccc2)(=O)=O"  
E51  InChI             InChI                 1.03   "InChI=1S/C26H42N2O5S/c1-5-6-12-27-25(30)19(3)14-24(29)23-13-18(2)10-11-21-8-7-9-22(15-21)17-34(32,33)16-20(4)26(31)28-23/h7-9,15,18-20,23-24,29H,5-6,10-14,16-17H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,20-,23+,24+/m1/s1"  
E51  InChIKey          InChI                 1.03   RYVHNXNTYFQKLT-FSQPGOEKSA-N  
E51  SMILES_CANONICAL  CACTVS                3.385  "CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCc2cccc(C[S](=O)(=O)C[C@@H](C)C(=O)N1)c2"  
E51  SMILES            CACTVS                3.385  "CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCc2cccc(C[S](=O)(=O)C[CH](C)C(=O)N1)c2"  
E51  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCc2cccc(c2)CS(=O)(=O)C[C@H](C(=O)N1)C)C)O"  
E51  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCNC(=O)C(C)CC(C1CC(CCc2cccc(c2)CS(=O)(=O)CC(C(=O)N1)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
E51  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide"  
E51  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R},4~{S})-~{N}-butyl-4-[(5~{S},8~{S},10~{R})-5,10-dimethyl-3,3,6-tris(oxidanylidene)-3$l^{6}-thia-7-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-8-yl]-2-methyl-4-oxidanyl-butanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E51  "Create component"  2017-12-04  RCSB  
E51  "Initial release"   2020-06-03  RCSB  
##
