data_EM4
#

_chem_comp.id                                   EM4
_chem_comp.name                                 "N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C52 H94 N2 O10"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "aGSA[26,6P]"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-01-19
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       907.310
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EM4
_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       6C6E
_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
EM4  C1   C1   C  0  1  N  N  N   -0.090   -9.525  -33.561   -1.688    2.798   0.283  C1   EM4    1  
EM4  C2   C2   C  0  1  N  N  N   -1.098   -8.572  -32.872   -0.391    2.673   1.086  C2   EM4    2  
EM4  C3   C3   C  0  1  N  N  N   -0.509   -7.977  -31.573    0.715    2.119   0.185  C3   EM4    3  
EM4  C4   C4   C  0  1  N  N  N   -1.467   -6.824  -31.145    2.011    1.993   0.988  C4   EM4    4  
EM4  C5   C5   C  0  1  N  N  N   -1.203   -6.523  -29.660    3.117    1.440   0.087  C5   EM4    5  
EM4  C6   C6   C  0  1  N  N  N   -1.522   -5.048  -29.302    4.414    1.314   0.890  C6   EM4    6  
EM4  C7   C7   C  0  1  N  N  N   -3.018   -4.833  -29.070    5.520    0.761  -0.011  C7   EM4    7  
EM4  O1   O1   O  0  1  N  N  N    1.222   -8.153  -26.769   -8.769   -2.388   1.002  O1   EM4    8  
EM4  O3   O2   O  0  1  N  N  N    2.736  -14.225  -30.731   -7.473    4.254   1.762  O3   EM4    9  
EM4  O4   O3   O  0  1  N  N  N    2.206  -13.986  -33.998   -5.271    6.105   0.250  O4   EM4   10  
EM4  O5   O4   O  0  1  N  N  N    4.463  -14.649  -35.233   -7.101    7.479  -1.368  O5   EM4   11  
EM4  O6   O5   O  0  1  N  N  N    4.377  -12.954  -37.606   -5.332    7.874  -3.580  O6   EM4   12  
EM4  O7   O6   O  0  1  N  N  N    1.861  -13.935  -38.540   -3.378    9.302  -2.174  O7   EM4   13  
EM4  C52  C8   C  0  1  N  N  N   -4.458   -1.125  -30.613   27.141   -5.351  -0.894  C52  EM4   14  
EM4  C51  C9   C  0  1  N  N  N   -5.638   -0.248  -31.011   26.035   -4.798   0.007  C51  EM4   15  
EM4  C50  C10  C  0  1  N  N  N   -6.367   -1.097  -32.048   24.739   -4.672  -0.796  C50  EM4   16  
EM4  C49  C11  C  0  1  N  N  N   -7.421   -0.254  -32.748   23.633   -4.119   0.105  C49  EM4   17  
EM4  C48  C12  C  0  1  N  N  N   -8.675   -0.250  -31.910   22.336   -3.993  -0.698  C48  EM4   18  
EM4  C47  C13  C  0  1  N  N  N   -9.598   -1.393  -32.321   21.230   -3.440   0.203  C47  EM4   19  
EM4  C46  C14  C  0  1  N  N  N  -10.642   -1.422  -31.207   19.934   -3.314  -0.600  C46  EM4   20  
EM4  C45  C15  C  0  1  N  N  N  -11.444   -2.726  -31.302   18.828   -2.760   0.301  C45  EM4   21  
EM4  C44  C16  C  0  1  N  N  N  -11.843   -3.291  -29.903   17.532   -2.635  -0.502  C44  EM4   22  
EM4  C39  C17  C  0  1  N  N  N  -10.549   -3.617  -29.187   16.426   -2.081   0.399  C39  EM4   23  
EM4  C38  C18  C  0  1  N  N  N  -10.768   -4.598  -28.012   15.129   -1.956  -0.403  C38  EM4   24  
EM4  C37  C19  C  0  1  N  N  N   -9.335   -5.080  -27.845   14.023   -1.402   0.497  C37  EM4   25  
EM4  C36  C20  C  0  1  N  N  N   -9.065   -5.583  -26.449   12.727   -1.276  -0.305  C36  EM4   26  
EM4  C35  C21  C  0  1  N  N  N   -7.564   -5.920  -26.465   11.621   -0.723   0.595  C35  EM4   27  
EM4  C43  C22  C  0  1  N  N  N   -6.790   -4.713  -25.928   10.324   -0.597  -0.207  C43  EM4   28  
EM4  C42  C23  C  0  1  N  N  N   -5.283   -5.016  -26.042    9.218   -0.044   0.694  C42  EM4   29  
EM4  C41  C24  C  0  1  N  N  N   -4.794   -4.508  -27.393    7.922    0.082  -0.109  C41  EM4   30  
EM4  C40  C25  C  0  1  N  N  N   -3.310   -4.869  -27.548    6.816    0.635   0.792  C40  EM4   31  
EM4  C20  C26  C  0  1  N  N  N   -0.043  -10.937  -32.891   -2.777    3.343   1.171  C20  EM4   32  
EM4  O    O7   O  0  1  N  N  N   -1.079  -11.555  -32.644   -2.540    3.605   2.331  O    EM4   33  
EM4  N2   N1   N  0  1  N  N  N    1.169  -11.475  -32.668   -4.015    3.540   0.675  N2   EM4   34  
EM4  C27  C27  C  0  1  N  N  S    1.309  -12.822  -32.044   -5.074    4.069   1.538  C27  EM4   35  
EM4  C28  C28  C  0  1  N  N  N    1.118  -13.960  -33.080   -4.999    5.597   1.558  C28  EM4   36  
EM4  C31  C29  C  0  1  N  N  S    2.066  -14.758  -35.195   -5.226    7.530   0.158  C31  EM4   37  
EM4  O9   O8   O  0  1  N  N  N    0.880  -14.401  -35.936   -3.874    7.974   0.296  O9   EM4   38  
EM4  C30  C30  C  0  1  N  N  R    0.839  -13.078  -36.535   -2.982    7.439  -0.683  C30  EM4   39  
EM4  C29  C31  C  0  1  N  N  N   -0.488  -12.803  -37.273   -1.566    7.958  -0.420  C29  EM4   40  
EM4  O8   O9   O  0  1  N  N  N   -1.398  -13.884  -37.061   -1.099    7.453   0.832  O8   EM4   41  
EM4  C34  C32  C  0  1  N  N  R    1.989  -12.942  -37.518   -3.435    7.877  -2.078  C34  EM4   42  
EM4  C33  C33  C  0  1  N  N  S    3.279  -13.147  -36.736   -4.874    7.406  -2.310  C33  EM4   43  
EM4  C32  C34  C  0  1  N  N  R    3.312  -14.549  -36.067   -5.770    7.972  -1.203  C32  EM4   44  
EM4  C26  C35  C  0  1  N  N  S    2.671  -12.943  -31.350   -6.437    3.633   0.998  C26  EM4   45  
EM4  C25  C36  C  0  1  N  N  R    2.934  -11.855  -30.282   -6.565    2.112   1.106  C25  EM4   46  
EM4  O2   O10  O  0  1  N  N  N    4.017  -12.357  -29.507   -5.530    1.491   0.342  O2   EM4   47  
EM4  C24  C37  C  0  1  N  N  N    1.761  -11.604  -29.365   -7.929    1.676   0.567  C24  EM4   48  
EM4  C23  C38  C  0  1  N  N  N    2.232  -10.862  -28.098   -8.108    0.172   0.789  C23  EM4   49  
EM4  C22  C39  C  0  1  N  N  N    2.569   -9.403  -28.451   -9.471   -0.264   0.249  C22  EM4   50  
EM4  C21  C40  C  0  1  N  N  N    2.332   -8.509  -27.178   -9.647   -1.745   0.468  C21  EM4   51  
EM4  N1   N2   N  0  1  N  N  N    3.416   -8.106  -26.552  -10.781   -2.355   0.069  N1   EM4   52  
EM4  C19  C41  C  0  1  N  N  N    3.341   -7.235  -25.367  -10.952   -3.794   0.281  C19  EM4   53  
EM4  C18  C42  C  0  1  N  N  N    4.748   -6.918  -24.889  -12.316   -4.231  -0.258  C18  EM4   54  
EM4  C17  C43  C  0  1  N  N  N    5.260   -8.086  -24.055  -12.494   -5.734  -0.036  C17  EM4   55  
EM4  C16  C44  C  0  1  N  N  N    4.889   -7.827  -22.608  -13.858   -6.171  -0.576  C16  EM4   56  
EM4  C15  C45  C  0  1  N  N  N    5.848   -6.789  -21.975  -14.037   -7.674  -0.354  C15  EM4   57  
EM4  C14  C46  C  0  1  N  N  N    6.001   -7.017  -20.472  -15.400   -8.111  -0.894  C14  EM4   58  
EM4  C13  C47  C  0  1  Y  N  N    6.405   -8.394  -19.998  -15.576   -9.591  -0.675  C13  EM4   59  
EM4  C12  C48  C  0  1  Y  N  N    7.223   -9.164  -20.824  -15.159  -10.487  -1.642  C12  EM4   60  
EM4  C11  C49  C  0  1  Y  N  N    7.584  -10.429  -20.425  -15.321  -11.845  -1.441  C11  EM4   61  
EM4  C10  C50  C  0  1  Y  N  N    7.154  -10.962  -19.211  -15.899  -12.307  -0.274  C10  EM4   62  
EM4  C9   C51  C  0  1  Y  N  N    6.329  -10.188  -18.388  -16.315  -11.412   0.693  C9   EM4   63  
EM4  C8   C52  C  0  1  Y  N  N    5.948   -8.901  -18.785  -16.150  -10.054   0.495  C8   EM4   64  
EM4  H1   H1   H  0  1  N  N  N    0.913   -9.076  -33.507   -1.531    3.475  -0.557  H1   EM4   65  
EM4  H2   H2   H  0  1  N  N  N   -0.382   -9.645  -34.615   -1.980    1.817  -0.090  H2   EM4   66  
EM4  H3   H3   H  0  1  N  N  N   -1.345   -7.752  -33.562   -0.098    3.654   1.460  H3   EM4   67  
EM4  H4   H4   H  0  1  N  N  N   -2.012   -9.133  -32.627   -0.548    1.996   1.926  H4   EM4   68  
EM4  H5   H5   H  0  1  N  N  N   -0.465   -8.746  -30.788    0.422    1.138  -0.188  H5   EM4   69  
EM4  H6   H6   H  0  1  N  N  N    0.501   -7.583  -31.758    0.872    2.796  -0.655  H6   EM4   70  
EM4  H7   H7   H  0  1  N  N  N   -1.268   -5.927  -31.750    2.304    2.975   1.362  H7   EM4   71  
EM4  H8   H8   H  0  1  N  N  N   -2.513   -7.135  -31.284    1.854    1.317   1.828  H8   EM4   72  
EM4  H9   H9   H  0  1  N  N  N   -1.834   -7.182  -29.046    2.825    0.459  -0.286  H9   EM4   73  
EM4  H10  H10  H  0  1  N  N  N   -0.144   -6.721  -29.440    3.274    2.117  -0.753  H10  EM4   74  
EM4  H11  H11  H  0  1  N  N  N   -0.977   -4.778  -28.386    4.706    2.296   1.263  H11  EM4   75  
EM4  H12  H12  H  0  1  N  N  N   -1.193   -4.401  -30.129    4.257    0.638   1.730  H12  EM4   76  
EM4  H13  H13  H  0  1  N  N  N   -3.317   -3.856  -29.479    5.227   -0.220  -0.384  H13  EM4   77  
EM4  H14  H14  H  0  1  N  N  N   -3.586   -5.630  -29.572    5.676    1.438  -0.851  H14  EM4   78  
EM4  H15  H15  H  0  1  N  N  N    3.573  -14.324  -30.293   -7.501    3.973   2.687  H15  EM4   79  
EM4  H16  H16  H  0  1  N  N  N    4.484  -15.506  -34.823   -7.724    7.798  -0.700  H16  EM4   80  
EM4  H17  H17  H  0  1  N  N  N    5.187  -13.080  -37.127   -6.238    7.611  -3.793  H17  EM4   81  
EM4  H18  H18  H  0  1  N  N  N    1.053  -13.795  -39.019   -3.657    9.650  -3.031  H18  EM4   82  
EM4  H19  H19  H  0  1  N  N  N   -3.852   -0.604  -29.857   27.298   -4.675  -1.734  H19  EM4   83  
EM4  H20  H20  H  0  1  N  N  N   -4.830   -2.073  -30.196   28.065   -5.441  -0.322  H20  EM4   84  
EM4  H21  H21  H  0  1  N  N  N   -3.840   -1.332  -31.499   26.849   -6.332  -1.268  H21  EM4   85  
EM4  H22  H22  H  0  1  N  N  N   -5.295    0.701  -31.449   25.878   -5.474   0.847  H22  EM4   86  
EM4  H23  H23  H  0  1  N  N  N   -6.285   -0.040  -30.146   26.328   -3.816   0.380  H23  EM4   87  
EM4  H24  H24  H  0  1  N  N  N   -6.852   -1.949  -31.548   24.896   -3.996  -1.636  H24  EM4   88  
EM4  H25  H25  H  0  1  N  N  N   -5.645   -1.470  -32.789   24.446   -5.653  -1.170  H25  EM4   89  
EM4  H26  H26  H  0  1  N  N  N   -7.052    0.776  -32.867   23.476   -4.795   0.945  H26  EM4   90  
EM4  H27  H27  H  0  1  N  N  N   -7.639   -0.682  -33.738   23.926   -3.137   0.478  H27  EM4   91  
EM4  H28  H28  H  0  1  N  N  N   -8.403   -0.368  -30.851   22.493   -3.316  -1.538  H28  EM4   92  
EM4  H29  H29  H  0  1  N  N  N   -9.200    0.707  -32.049   22.044   -4.974  -1.071  H29  EM4   93  
EM4  H30  H30  H  0  1  N  N  N  -10.067   -1.190  -33.295   21.073   -4.116   1.043  H30  EM4   94  
EM4  H31  H31  H  0  1  N  N  N   -9.048   -2.345  -32.370   21.523   -2.458   0.576  H31  EM4   95  
EM4  H32  H32  H  0  1  N  N  N  -10.139   -1.370  -30.230   20.091   -2.637  -1.440  H32  EM4   96  
EM4  H33  H33  H  0  1  N  N  N  -11.321   -0.564  -31.317   19.641   -4.295  -0.973  H33  EM4   97  
EM4  H34  H34  H  0  1  N  N  N  -12.361   -2.534  -31.879   18.671   -3.437   1.141  H34  EM4   98  
EM4  H35  H35  H  0  1  N  N  N  -10.833   -3.477  -31.824   19.121   -1.779   0.675  H35  EM4   99  
EM4  H36  H36  H  0  1  N  N  N  -12.411   -2.538  -29.337   17.689   -1.958  -1.342  H36  EM4  100  
EM4  H37  H37  H  0  1  N  N  N  -12.452   -4.199  -30.020   17.239   -3.616  -0.875  H37  EM4  101  
EM4  H38  H38  H  0  1  N  N  N   -9.851   -4.073  -29.905   16.269   -2.758   1.239  H38  EM4  102  
EM4  H39  H39  H  0  1  N  N  N  -10.115   -2.685  -28.795   16.718   -1.100   0.773  H39  EM4  103  
EM4  H40  H40  H  0  1  N  N  N  -11.141   -4.088  -27.111   15.286   -1.279  -1.243  H40  EM4  104  
EM4  H41  H41  H  0  1  N  N  N  -11.452   -5.417  -28.279   14.837   -2.937  -0.777  H41  EM4  105  
EM4  H42  H42  H  0  1  N  N  N   -9.150   -5.897  -28.558   13.866   -2.079   1.337  H42  EM4  106  
EM4  H43  H43  H  0  1  N  N  N   -8.652   -4.244  -28.059   14.316   -0.421   0.871  H43  EM4  107  
EM4  H44  H44  H  0  1  N  N  N   -9.284   -4.805  -25.703   12.884   -0.600  -1.145  H44  EM4  108  
EM4  H45  H45  H  0  1  N  N  N   -9.666   -6.479  -26.232   12.434   -2.258  -0.679  H45  EM4  109  
EM4  H46  H46  H  0  1  N  N  N   -7.374   -6.796  -25.828   11.464   -1.400   1.436  H46  EM4  110  
EM4  H47  H47  H  0  1  N  N  N   -7.244   -6.138  -27.494   11.913    0.258   0.969  H47  EM4  111  
EM4  H48  H48  H  0  1  N  N  N   -7.036   -3.820  -26.521   10.481    0.079  -1.047  H48  EM4  112  
EM4  H49  H49  H  0  1  N  N  N   -7.056   -4.539  -24.875   10.032   -1.579  -0.581  H49  EM4  113  
EM4  H50  H50  H  0  1  N  N  N   -5.115   -6.101  -25.969    9.061   -0.720   1.534  H50  EM4  114  
EM4  H51  H51  H  0  1  N  N  N   -4.739   -4.506  -25.234    9.511    0.937   1.067  H51  EM4  115  
EM4  H52  H52  H  0  1  N  N  N   -4.916   -3.416  -27.444    8.079    0.758  -0.949  H52  EM4  116  
EM4  H53  H53  H  0  1  N  N  N   -5.376   -4.980  -28.198    7.629   -0.900  -0.483  H53  EM4  117  
EM4  H54  H54  H  0  1  N  N  N   -3.117   -5.874  -27.146    7.109    1.617   1.165  H54  EM4  118  
EM4  H55  H55  H  0  1  N  N  N   -2.681   -4.136  -27.021    6.659   -0.041   1.632  H55  EM4  119  
EM4  H56  H56  H  0  1  N  N  N    1.989  -10.964  -32.925   -4.205    3.330  -0.253  H56  EM4  120  
EM4  H57  H57  H  0  1  N  N  N    0.528  -12.933  -31.278   -4.944    3.686   2.550  H57  EM4  121  
EM4  H58  H58  H  0  1  N  N  N    0.182  -13.793  -33.633   -4.001    5.908   1.867  H58  EM4  122  
EM4  H59  H59  H  0  1  N  N  N    1.066  -14.924  -32.553   -5.735    5.988   2.260  H59  EM4  123  
EM4  H60  H60  H  0  1  N  N  N    2.015  -15.825  -34.932   -5.834    7.965   0.951  H60  EM4  124  
EM4  H61  H61  H  0  1  N  N  N    0.959  -12.318  -35.749   -2.987    6.351  -0.624  H61  EM4  125  
EM4  H62  H62  H  0  1  N  N  N   -0.291  -12.699  -38.350   -0.903    7.623  -1.217  H62  EM4  126  
EM4  H63  H63  H  0  1  N  N  N   -0.932  -11.872  -36.890   -1.578    9.047  -0.392  H63  EM4  127  
EM4  H64  H64  H  0  1  N  N  N   -2.212  -13.708  -37.518   -0.206    7.742   1.064  H64  EM4  128  
EM4  H65  H65  H  0  1  N  N  N    1.982  -11.932  -37.953   -2.782    7.436  -2.830  H65  EM4  129  
EM4  H66  H66  H  0  1  N  N  N    3.312  -12.395  -35.934   -4.909    6.317  -2.288  H66  EM4  130  
EM4  H67  H67  H  0  1  N  N  N    3.335  -15.318  -36.853   -5.774    9.060  -1.259  H67  EM4  131  
EM4  H68  H68  H  0  1  N  N  N    3.455  -12.863  -32.117   -6.527    3.932  -0.046  H68  EM4  132  
EM4  H69  H69  H  0  1  N  N  N    3.215  -10.918  -30.785   -6.475    1.813   2.151  H69  EM4  133  
EM4  H70  H70  H  0  1  N  N  N    4.234  -11.733  -28.824   -5.549    1.713  -0.599  H70  EM4  134  
EM4  H71  H71  H  0  1  N  N  N    1.013  -10.991  -29.889   -8.717    2.216   1.090  H71  EM4  135  
EM4  H72  H72  H  0  1  N  N  N    1.311  -12.566  -29.078   -7.985    1.895  -0.500  H72  EM4  136  
EM4  H73  H73  H  0  1  N  N  N    1.432  -10.881  -27.344   -7.319   -0.369   0.265  H73  EM4  137  
EM4  H74  H74  H  0  1  N  N  N    3.128  -11.358  -27.695   -8.052   -0.047   1.855  H74  EM4  138  
EM4  H75  H75  H  0  1  N  N  N    3.621   -9.331  -28.763  -10.259    0.276   0.773  H75  EM4  139  
EM4  H76  H76  H  0  1  N  N  N    1.919   -9.061  -29.270   -9.527   -0.045  -0.817  H76  EM4  140  
EM4  H77  H77  H  0  1  N  N  N    4.311   -8.398  -26.888  -11.484   -1.841  -0.359  H77  EM4  141  
EM4  H78  H78  H  0  1  N  N  N    2.823   -6.301  -25.629  -10.164   -4.335  -0.243  H78  EM4  142  
EM4  H79  H79  H  0  1  N  N  N    2.788   -7.749  -24.567  -10.896   -4.013   1.348  H79  EM4  143  
EM4  H80  H80  H  0  1  N  N  N    5.407   -6.766  -25.756  -13.104   -3.690   0.266  H80  EM4  144  
EM4  H81  H81  H  0  1  N  N  N    4.733   -6.005  -24.276  -12.372   -4.012  -1.325  H81  EM4  145  
EM4  H82  H82  H  0  1  N  N  N    4.795   -9.022  -24.398  -11.706   -6.275  -0.560  H82  EM4  146  
EM4  H83  H83  H  0  1  N  N  N    6.353   -8.163  -24.152  -12.439   -5.953   1.030  H83  EM4  147  
EM4  H84  H84  H  0  1  N  N  N    3.859   -7.442  -22.562  -14.646   -5.630  -0.052  H84  EM4  148  
EM4  H85  H85  H  0  1  N  N  N    4.954   -8.769  -22.044  -13.914   -5.952  -1.642  H85  EM4  149  
EM4  H86  H86  H  0  1  N  N  N    6.835   -6.875  -22.453  -13.248   -8.215  -0.878  H86  EM4  150  
EM4  H87  H87  H  0  1  N  N  N    5.446   -5.779  -22.145  -13.981   -7.893   0.712  H87  EM4  151  
EM4  H88  H88  H  0  1  N  N  N    6.763   -6.311  -20.110  -16.188   -7.570  -0.370  H88  EM4  152  
EM4  H89  H89  H  0  1  N  N  N    5.033   -6.782  -20.006  -15.456   -7.891  -1.960  H89  EM4  153  
EM4  H90  H90  H  0  1  N  N  N    7.570   -8.770  -21.768  -14.708  -10.126  -2.554  H90  EM4  154  
EM4  H91  H91  H  0  1  N  N  N    8.216  -11.024  -21.068  -14.996  -12.545  -2.197  H91  EM4  155  
EM4  H92  H92  H  0  1  N  N  N    7.453  -11.956  -18.911  -16.026  -13.368  -0.118  H92  EM4  156  
EM4  H93  H93  H  0  1  N  N  N    5.985  -10.584  -17.444  -16.767  -11.773   1.605  H93  EM4  157  
EM4  H94  H94  H  0  1  N  N  N    5.304   -8.306  -18.155  -16.471   -9.354   1.252  H94  EM4  158  
#   #
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
EM4  O7   C34  SING  N  N    1  
EM4  O6   C33  SING  N  N    2  
EM4  C34  C33  SING  N  N    3  
EM4  C34  C30  SING  N  N    4  
EM4  C29  O8   SING  N  N    5  
EM4  C29  C30  SING  N  N    6  
EM4  C33  C32  SING  N  N    7  
EM4  C30  O9   SING  N  N    8  
EM4  C32  O5   SING  N  N    9  
EM4  C32  C31  SING  N  N   10  
EM4  O9   C31  SING  N  N   11  
EM4  C31  O4   SING  N  N   12  
EM4  O4   C28  SING  N  N   13  
EM4  C1   C20  SING  N  N   14  
EM4  C1   C2   SING  N  N   15  
EM4  C28  C27  SING  N  N   16  
EM4  C20  N2   SING  N  N   17  
EM4  C20  O    DOUB  N  N   18  
EM4  C2   C3   SING  N  N   19  
EM4  C49  C50  SING  N  N   20  
EM4  C49  C48  SING  N  N   21  
EM4  N2   C27  SING  N  N   22  
EM4  C47  C48  SING  N  N   23  
EM4  C47  C46  SING  N  N   24  
EM4  C50  C51  SING  N  N   25  
EM4  C27  C26  SING  N  N   26  
EM4  C3   C4   SING  N  N   27  
EM4  C26  O3   SING  N  N   28  
EM4  C26  C25  SING  N  N   29  
EM4  C45  C46  SING  N  N   30  
EM4  C45  C44  SING  N  N   31  
EM4  C4   C5   SING  N  N   32  
EM4  C51  C52  SING  N  N   33  
EM4  C25  O2   SING  N  N   34  
EM4  C25  C24  SING  N  N   35  
EM4  C44  C39  SING  N  N   36  
EM4  C5   C6   SING  N  N   37  
EM4  C24  C23  SING  N  N   38  
EM4  C6   C7   SING  N  N   39  
EM4  C39  C38  SING  N  N   40  
EM4  C7   C40  SING  N  N   41  
EM4  C22  C23  SING  N  N   42  
EM4  C22  C21  SING  N  N   43  
EM4  C38  C37  SING  N  N   44  
EM4  C37  C36  SING  N  N   45  
EM4  C40  C41  SING  N  N   46  
EM4  C41  C42  SING  N  N   47  
EM4  C21  O1   DOUB  N  N   48  
EM4  C21  N1   SING  N  N   49  
EM4  N1   C19  SING  N  N   50  
EM4  C35  C36  SING  N  N   51  
EM4  C35  C43  SING  N  N   52  
EM4  C42  C43  SING  N  N   53  
EM4  C19  C18  SING  N  N   54  
EM4  C18  C17  SING  N  N   55  
EM4  C17  C16  SING  N  N   56  
EM4  C16  C15  SING  N  N   57  
EM4  C15  C14  SING  N  N   58  
EM4  C12  C11  DOUB  Y  N   59  
EM4  C12  C13  SING  Y  N   60  
EM4  C14  C13  SING  N  N   61  
EM4  C11  C10  SING  Y  N   62  
EM4  C13  C8   DOUB  Y  N   63  
EM4  C10  C9   DOUB  Y  N   64  
EM4  C8   C9   SING  Y  N   65  
EM4  C1   H1   SING  N  N   66  
EM4  C1   H2   SING  N  N   67  
EM4  C2   H3   SING  N  N   68  
EM4  C2   H4   SING  N  N   69  
EM4  C3   H5   SING  N  N   70  
EM4  C3   H6   SING  N  N   71  
EM4  C4   H7   SING  N  N   72  
EM4  C4   H8   SING  N  N   73  
EM4  C5   H9   SING  N  N   74  
EM4  C5   H10  SING  N  N   75  
EM4  C6   H11  SING  N  N   76  
EM4  C6   H12  SING  N  N   77  
EM4  C7   H13  SING  N  N   78  
EM4  C7   H14  SING  N  N   79  
EM4  O3   H15  SING  N  N   80  
EM4  O5   H16  SING  N  N   81  
EM4  O6   H17  SING  N  N   82  
EM4  O7   H18  SING  N  N   83  
EM4  C52  H19  SING  N  N   84  
EM4  C52  H20  SING  N  N   85  
EM4  C52  H21  SING  N  N   86  
EM4  C51  H22  SING  N  N   87  
EM4  C51  H23  SING  N  N   88  
EM4  C50  H24  SING  N  N   89  
EM4  C50  H25  SING  N  N   90  
EM4  C49  H26  SING  N  N   91  
EM4  C49  H27  SING  N  N   92  
EM4  C48  H28  SING  N  N   93  
EM4  C48  H29  SING  N  N   94  
EM4  C47  H30  SING  N  N   95  
EM4  C47  H31  SING  N  N   96  
EM4  C46  H32  SING  N  N   97  
EM4  C46  H33  SING  N  N   98  
EM4  C45  H34  SING  N  N   99  
EM4  C45  H35  SING  N  N  100  
EM4  C44  H36  SING  N  N  101  
EM4  C44  H37  SING  N  N  102  
EM4  C39  H38  SING  N  N  103  
EM4  C39  H39  SING  N  N  104  
EM4  C38  H40  SING  N  N  105  
EM4  C38  H41  SING  N  N  106  
EM4  C37  H42  SING  N  N  107  
EM4  C37  H43  SING  N  N  108  
EM4  C36  H44  SING  N  N  109  
EM4  C36  H45  SING  N  N  110  
EM4  C35  H46  SING  N  N  111  
EM4  C35  H47  SING  N  N  112  
EM4  C43  H48  SING  N  N  113  
EM4  C43  H49  SING  N  N  114  
EM4  C42  H50  SING  N  N  115  
EM4  C42  H51  SING  N  N  116  
EM4  C41  H52  SING  N  N  117  
EM4  C41  H53  SING  N  N  118  
EM4  C40  H54  SING  N  N  119  
EM4  C40  H55  SING  N  N  120  
EM4  N2   H56  SING  N  N  121  
EM4  C27  H57  SING  N  N  122  
EM4  C28  H58  SING  N  N  123  
EM4  C28  H59  SING  N  N  124  
EM4  C31  H60  SING  N  N  125  
EM4  C30  H61  SING  N  N  126  
EM4  C29  H62  SING  N  N  127  
EM4  C29  H63  SING  N  N  128  
EM4  O8   H64  SING  N  N  129  
EM4  C34  H65  SING  N  N  130  
EM4  C33  H66  SING  N  N  131  
EM4  C32  H67  SING  N  N  132  
EM4  C26  H68  SING  N  N  133  
EM4  C25  H69  SING  N  N  134  
EM4  O2   H70  SING  N  N  135  
EM4  C24  H71  SING  N  N  136  
EM4  C24  H72  SING  N  N  137  
EM4  C23  H73  SING  N  N  138  
EM4  C23  H74  SING  N  N  139  
EM4  C22  H75  SING  N  N  140  
EM4  C22  H76  SING  N  N  141  
EM4  N1   H77  SING  N  N  142  
EM4  C19  H78  SING  N  N  143  
EM4  C19  H79  SING  N  N  144  
EM4  C18  H80  SING  N  N  145  
EM4  C18  H81  SING  N  N  146  
EM4  C17  H82  SING  N  N  147  
EM4  C17  H83  SING  N  N  148  
EM4  C16  H84  SING  N  N  149  
EM4  C16  H85  SING  N  N  150  
EM4  C15  H86  SING  N  N  151  
EM4  C15  H87  SING  N  N  152  
EM4  C14  H88  SING  N  N  153  
EM4  C14  H89  SING  N  N  154  
EM4  C12  H90  SING  N  N  155  
EM4  C11  H91  SING  N  N  156  
EM4  C10  H92  SING  N  N  157  
EM4  C9   H93  SING  N  N  158  
EM4  C8   H94  SING  N  N  159  
#   #
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
EM4  SMILES            ACDLabs               12.01  "C(C(NC(C(O)C(O)CCCC(=O)NCCCCCCc1ccccc1)COC2OC(CO)C(O)C(O)C2O)=O)CCCCCCCCCCCCCCCCCCCCCCCC"  
EM4  InChI             InChI                 1.03   "InChI=1S/C52H94N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-37-47(58)54-43(41-63-52-51(62)50(61)49(60)45(40-55)64-52)48(59)44(56)36-32-38-46(57)53-39-31-25-24-27-33-42-34-28-26-29-35-42/h26,28-29,34-35,43-45,48-52,55-56,59-62H,2-25,27,30-33,36-41H2,1H3,(H,53,57)(H,54,58)/t43-,44+,45+,48-,49-,50-,51+,52-/m0/s1"  
EM4  InChIKey          InChI                 1.03   CDZMLEFFZGLIAZ-PWIBDSRESA-N  
EM4  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2"  
EM4  SMILES            CACTVS                3.385  "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2"  
EM4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCc2ccccc2)O)O"  
EM4  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)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
EM4  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide (non-preferred name)"  
EM4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)-8-oxidanylidene-8-(6-phenylhexylamino)octan-2-yl]hexacosanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EM4  "Create component"  2018-01-19  RCSB  
EM4  "Modify name"       2018-01-19  RCSB  
EM4  "Initial release"   2019-01-30  RCSB  
EM4  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EM4
_pdbx_chem_comp_synonyms.name        "aGSA[26,6P]"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
