data_M0E
#

_chem_comp.id                                   M0E
_chem_comp.name                                 MOENOMYCIN
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C69 H106 N5 O34 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        MOENOMYCIN
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-02-12
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       1580.567
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    M0E
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
M0E  ODF   ODF   O  0  1  N  N  N  -25.672  93.039  -23.901    5.965   -0.063  -3.261  ODF   M0E    1  
M0E  CDG   CDG   C  0  1  N  N  R  -26.290  92.911  -22.610    6.726    0.062  -2.058  CDG   M0E    2  
M0E  CDH   CDH   C  0  1  N  N  N  -27.814  92.806  -22.775    7.699    1.205  -2.194  CDH   M0E    3  
M0E  ODI   ODI   O  0  1  N  N  N  -28.266  92.127  -23.730    7.675    1.903  -3.180  ODI   M0E    4  
M0E  ODJ   ODJ   O  0  1  N  N  N  -28.522  93.409  -21.937    8.591    1.447  -1.221  ODJ   M0E    5  
M0E  CDK   CDK   C  0  1  N  N  N  -25.751  91.674  -21.864    5.783    0.333  -0.884  CDK   M0E    6  
M0E  OBF   OBF   O  0  1  N  N  N  -25.058  90.765  -22.735    5.150    1.601  -1.064  OBF   M0E    7  
M0E  PBI   PBI   P  0  1  N  N  S  -23.477  90.574  -22.557    4.090    2.209  -0.016  PBI   M0E    8  
M0E  OBB   OBB   O  0  1  N  N  N  -23.188  88.998  -22.801    2.775    1.280   0.017  OBB   M0E    9  
M0E  OAZ   OAZ   O  0  1  N  N  N  -22.713  91.431  -23.492    4.698    2.250   1.333  OAZ   M0E   10  
M0E  OBG   OBG   O  0  1  N  N  N  -23.180  90.882  -21.029    3.683    3.700  -0.467  OBG   M0E   11  
M0E  CAX   CAX   C  0  1  N  N  R  -21.922  91.459  -20.642    2.838    4.546   0.314  CAX   M0E   12  
M0E  OBE   OBE   O  0  1  N  N  N  -21.989  92.911  -20.740    3.637    5.317   1.214  OBE   M0E   13  
M0E  CAQ   CAQ   C  0  1  N  N  S  -23.015  93.420  -19.836    4.612    6.139   0.571  CAQ   M0E   14  
M0E  CAW   CAW   C  0  1  N  N  N  -23.502  94.828  -20.219    5.410    6.881   1.612  CAW   M0E   15  
M0E  OBD   OBD   O  0  1  N  N  N  -23.553  95.708  -19.361    5.023    6.918   2.760  OBD   M0E   16  
M0E  NAU   NAU   N  0  1  N  N  N  -23.871  95.029  -21.480    6.554    7.504   1.266  NAU   M0E   17  
M0E  CAO   CAO   C  0  1  N  N  S  -22.513  93.235  -18.387    3.907    7.144  -0.344  CAO   M0E   18  
M0E  OBA   OBA   O  0  1  N  N  N  -23.448  93.853  -17.494    4.883    7.930  -1.032  OBA   M0E   19  
M0E  CAS   CAS   C  0  1  N  N  N  -21.132  93.871  -18.212    3.013    8.059   0.495  CAS   M0E   20  
M0E  CAP   CAP   C  0  1  N  N  R  -22.441  91.686  -18.162    3.051    6.384  -1.361  CAP   M0E   21  
M0E  OBH   OBH   O  0  1  N  N  N  -21.973  91.292  -16.854    2.321    7.330  -2.185  OBH   M0E   22  
M0E  CAV   CAV   C  0  1  N  N  N  -23.065  91.273  -16.049    2.334    7.120  -3.515  CAV   M0E   23  
M0E  OBC   OBC   O  0  1  N  N  N  -23.883  90.364  -16.185    2.871    6.129  -3.969  OBC   M0E   24  
M0E  NAT   NAT   N  0  1  N  N  N  -23.205  92.260  -15.173    1.753    8.010  -4.344  NAT   M0E   25  
M0E  CAR   CAR   C  0  1  N  N  R  -21.612  90.942  -19.224    2.062    5.487  -0.611  CAR   M0E   26  
M0E  O1    O1    O  0  1  N  N  N  -21.906  89.525  -19.119    1.307    4.719  -1.549  O1    M0E   27  
M0E  C1    C1    C  0  1  N  N  S  -20.781  88.718  -18.732   -0.052    4.501  -1.163  C1    M0E   28  
M0E  C2    C2    C  0  1  N  N  R  -21.344  87.449  -18.104   -0.793    3.775  -2.289  C2    M0E   29  
M0E  C3    C3    C  0  1  N  N  R  -20.200  86.478  -17.813   -2.231    3.492  -1.844  C3    M0E   30  
M0E  O3    O3    O  0  1  N  N  N  -20.693  85.365  -17.083   -2.908    2.750  -2.861  O3    M0E   31  
M0E  N2    N2    N  0  1  N  N  N  -22.102  87.772  -16.879   -0.808    4.618  -3.488  N2    M0E   32  
M0E  CAG   CAG   C  0  1  N  N  N  -23.326  87.298  -16.646    0.050    4.370  -4.497  CAG   M0E   33  
M0E  CAH   CAH   C  0  1  N  N  N  -23.936  87.754  -15.319    0.112    5.303  -5.679  CAH   M0E   34  
M0E  OAN   OAN   O  0  1  N  N  N  -23.950  86.554  -17.405    0.772    3.397  -4.454  OAN   M0E   35  
M0E  O5    O5    O  0  1  N  N  N  -20.037  88.339  -19.894   -0.088    3.701   0.021  O5    M0E   36  
M0E  C5    C5    C  0  1  N  N  R  -19.013  87.323  -19.706   -1.406    3.444   0.511  C5    M0E   37  
M0E  C6    C6    C  0  1  N  N  N  -18.440  86.995  -21.074   -1.321    2.609   1.790  C6    M0E   38  
M0E  O6    O6    O  0  1  N  N  N  -17.525  88.008  -21.526   -0.685    3.373   2.816  O6    M0E   39  
M0E  CBJ   CBJ   C  0  1  N  N  R  -18.349  89.016  -22.144   -0.554    2.681   4.060  CBJ   M0E   40  
M0E  OBS   OBS   O  0  1  N  N  N  -19.031  88.468  -23.305   -1.852    2.424   4.601  OBS   M0E   41  
M0E  CBN   CBN   C  0  1  N  N  R  -20.033  89.385  -23.774   -1.837    1.709   5.838  CBN   M0E   42  
M0E  CBO   CBO   C  0  1  N  N  N  -20.874  88.687  -24.858   -3.274    1.468   6.305  CBO   M0E   43  
M0E  OBT   OBT   O  0  1  N  N  N  -20.029  88.202  -25.905   -3.937    0.606   5.378  OBT   M0E   44  
M0E  CBM   CBM   C  0  1  N  N  S  -19.320  90.656  -24.274   -1.089    2.531   6.891  CBM   M0E   45  
M0E  OBR   OBR   O  0  1  N  N  N  -20.292  91.596  -24.738   -1.023    1.794   8.114  OBR   M0E   46  
M0E  CBL   CBL   C  0  1  N  N  S  -18.459  91.309  -23.173    0.329    2.820   6.390  CBL   M0E   47  
M0E  OBQ   OBQ   O  0  1  N  N  N  -17.646  92.343  -23.737    1.011    3.648   7.334  OBQ   M0E   48  
M0E  CBK   CBK   C  0  1  N  N  R  -17.554  90.284  -22.478    0.245    3.542   5.042  CBK   M0E   49  
M0E  OBP   OBP   O  0  1  N  N  N  -17.026  90.848  -21.270    1.563    3.751   4.529  OBP   M0E   50  
M0E  C4    C4    C  0  1  N  N  S  -19.556  86.019  -19.126   -2.201    2.676  -0.548  C4    M0E   51  
M0E  O4    O4    O  0  1  N  N  N  -18.527  84.995  -18.964   -3.537    2.468  -0.085  O4    M0E   52  
M0E  CBU   CBU   C  0  1  N  N  S  -18.502  83.946  -19.993   -3.816    1.119   0.296  CBU   M0E   53  
M0E  CBV   CBV   C  0  1  N  N  R  -17.103  83.294  -20.056   -5.178    1.056   0.993  CBV   M0E   54  
M0E  CBW   CBW   C  0  1  N  N  R  -17.081  81.892  -20.712   -5.497   -0.400   1.344  CBW   M0E   55  
M0E  OCD   OCD   O  0  1  N  N  N  -15.992  81.155  -20.152   -6.798   -0.477   1.929  OCD   M0E   56  
M0E  NCC   NCC   N  0  1  N  N  N  -16.190  84.166  -20.816   -5.137    1.858   2.219  NCC   M0E   57  
M0E  CCA   CCA   C  0  1  N  N  N  -15.610  85.253  -20.312   -5.371    3.184   2.165  CCA   M0E   58  
M0E  CCB   CCB   C  0  1  N  N  N  -14.701  86.012  -21.282   -5.329    4.008   3.426  CCB   M0E   59  
M0E  OCG   OCG   O  0  1  N  N  N  -15.773  85.661  -19.166   -5.615    3.714   1.102  OCG   M0E   60  
M0E  OCF   OCF   O  0  1  N  N  N  -19.541  82.969  -19.765   -3.840    0.290  -0.868  OCF   M0E   61  
M0E  CBY   CBY   C  0  1  N  N  R  -19.542  82.063  -20.894   -4.087   -1.091  -0.597  CBY   M0E   62  
M0E  CBZ   CBZ   C  0  1  N  N  N  -20.927  81.438  -21.155   -4.062   -1.881  -1.907  CBZ   M0E   63  
M0E  CBX   CBX   C  0  1  N  N  S  -18.402  81.091  -20.596   -5.459   -1.242   0.064  CBX   M0E   64  
M0E  OCE   OCE   O  0  1  N  N  N  -18.498  79.966  -21.518   -5.684   -2.615   0.389  OCE   M0E   65  
M0E  CCH   CCH   C  0  1  N  N  R  -17.972  78.749  -20.956   -6.532   -3.300  -0.535  CCH   M0E   66  
M0E  OCP   OCP   O  0  1  N  N  N  -16.545  78.834  -20.898   -7.867   -2.804  -0.414  OCP   M0E   67  
M0E  CCI   CCI   C  0  1  N  N  R  -18.231  77.504  -21.804   -6.516   -4.799  -0.228  CCI   M0E   68  
M0E  OCN   OCN   O  0  1  N  N  N  -19.614  77.368  -22.114   -5.193   -5.309  -0.404  OCN   M0E   69  
M0E  CCJ   CCJ   C  0  1  N  N  S  -17.766  76.286  -21.012   -7.473   -5.519  -1.183  CCJ   M0E   70  
M0E  OCO   OCO   O  0  1  N  N  N  -18.012  75.094  -21.762   -7.521   -6.909  -0.856  OCO   M0E   71  
M0E  CCK   CCK   C  0  1  N  N  R  -16.274  76.423  -20.664   -8.872   -4.911  -1.041  CCK   M0E   72  
M0E  OCR   OCR   O  0  1  N  N  N  -15.483  76.230  -21.842   -9.355   -5.129   0.287  OCR   M0E   73  
M0E  CCL   CCL   C  0  1  N  N  S  -15.984  77.807  -20.047   -8.797   -3.407  -1.316  CCL   M0E   74  
M0E  CCM   CCM   C  0  1  N  N  N  -14.491  78.136  -19.860  -10.159   -2.791  -1.120  CCM   M0E   75  
M0E  OCQ   OCQ   O  0  1  N  N  N  -14.097  79.434  -19.999  -10.339   -1.988  -0.229  OCQ   M0E   76  
M0E  NCS   NCS   N  0  1  N  N  N  -13.619  77.164  -19.562  -11.177   -3.134  -1.935  NCS   M0E   77  
M0E  CCT   CCT   C  0  1  N  N  N  -12.291  77.286  -19.373  -12.414   -2.490  -1.816  CCT   M0E   78  
M0E  CCU   CCU   C  0  1  N  N  N  -11.494  78.438  -19.432  -12.663   -1.023  -1.916  CCU   M0E   79  
M0E  OCV   OCV   O  0  1  N  N  N  -11.879  79.582  -19.675  -11.839   -0.156  -2.114  OCV   M0E   80  
M0E  CCW   CCW   C  0  1  N  N  N  -10.024  78.104  -19.145  -14.128   -0.837  -1.723  CCW   M0E   81  
M0E  CCX   CCX   C  0  1  N  N  N  -10.019  76.589  -18.901  -14.665   -2.047  -1.534  CCX   M0E   82  
M0E  CCY   CCY   C  0  1  N  N  N  -11.489  76.186  -19.069  -13.606   -3.081  -1.597  CCY   M0E   83  
M0E  OCZ   OCZ   O  0  1  N  N  N  -11.947  74.910  -18.935  -13.804   -4.415  -1.453  OCZ   M0E   84  
M0E  C31   C31   C  0  1  N  N  N        ?       ?        ?    6.551   -0.933  -4.231  C31   M0E   85  
M0E  C32   C32   C  0  1  N  N  N        ?       ?        ?    5.670   -0.989  -5.453  C32   M0E   86  
M0E  C33   C33   C  0  1  N  N  N        ?       ?        ?    5.423   -2.139  -6.029  C33   M0E   87  
M0E  C34   C34   C  0  1  N  N  N        ?       ?        ?    4.443   -2.214  -7.172  C34   M0E   88  
M0E  C35   C35   C  0  1  N  N  N        ?       ?        ?    6.119   -3.387  -5.551  C35   M0E   89  
M0E  C36   C36   C  0  1  N  N  N        ?       ?        ?    5.239   -4.098  -4.520  C36   M0E   90  
M0E  C7    C7    C  0  1  N  N  N        ?       ?        ?    5.935   -5.346  -4.042  C7    M0E   91  
M0E  C8    C8    C  0  1  N  N  N        ?       ?        ?    6.138   -5.532  -2.761  C8    M0E   92  
M0E  C9    C9    C  0  1  N  N  N        ?       ?        ?    6.834   -6.781  -2.282  C9    M0E   93  
M0E  C10   C10   C  0  1  N  N  N        ?       ?        ?    7.195   -7.656  -3.484  C10   M0E   94  
M0E  C11   C11   C  0  1  N  N  N        ?       ?        ?    8.109   -6.397  -1.530  C11   M0E   95  
M0E  C12   C12   C  0  1  N  N  N        ?       ?        ?    5.904   -7.556  -1.347  C12   M0E   96  
M0E  C13   C13   C  0  1  N  N  N        ?       ?        ?    6.610   -8.824  -0.862  C13   M0E   97  
M0E  C14   C14   C  0  1  N  N  N        ?       ?        ?    5.694   -9.588   0.059  C14   M0E   98  
M0E  C15   C15   C  0  1  N  N  N        ?       ?        ?    4.952  -10.559  -0.413  C15   M0E   99  
M0E  C16   C16   C  0  1  N  N  N        ?       ?        ?    5.631   -9.235   1.523  C16   M0E  100  
M0E  C17   C17   C  0  1  N  N  N        ?       ?        ?    6.733   -9.952   2.260  C17   M0E  101  
M0E  C18   C18   C  0  1  N  N  N        ?       ?        ?    7.612   -9.268   2.951  C18   M0E  102  
M0E  C19   C19   C  0  1  N  N  N        ?       ?        ?    8.632   -9.988   3.795  C19   M0E  103  
M0E  C20   C20   C  0  1  N  N  N        ?       ?        ?    7.603   -7.762   2.901  C20   M0E  104  
M0E  C21   C21   C  0  1  N  N  N        ?       ?        ?    6.747   -7.219   4.047  C21   M0E  105  
M0E  C22   C22   C  0  1  N  N  N        ?       ?        ?    6.738   -5.713   3.998  C22   M0E  106  
M0E  C23   C23   C  0  1  N  N  N        ?       ?        ?    7.136   -5.021   5.036  C23   M0E  107  
M0E  C24   C24   C  0  1  N  N  N        ?       ?        ?    7.481   -5.725   6.324  C24   M0E  108  
M0E  C25   C25   C  0  1  N  N  N        ?       ?        ?    7.251   -3.521   4.944  C25   M0E  109  
M0E  HDG   HDG   H  0  1  N  N  N  -26.048  93.803  -22.014    7.275   -0.862  -1.877  HDG   M0E  110  
M0E  HODJ  HODJ  H  0  0  N  N  N  -29.440  93.271  -22.139    9.194    2.191  -1.354  HODJ  M0E  111  
M0E  HDK1  HDK1  H  0  0  N  N  N  -25.051  92.014  -21.086    5.024   -0.449  -0.840  HDK1  M0E  112  
M0E  HDK2  HDK2  H  0  0  N  N  N  -26.611  91.139  -21.436    6.352    0.339   0.046  HDK2  M0E  113  
M0E  HOBB  HOBB  H  0  0  N  N  N  -23.131  88.827  -23.734    2.324    1.207  -0.835  HOBB  M0E  114  
M0E  HAX   HAX   H  0  1  N  N  N  -21.099  91.162  -21.309    2.137    3.935   0.883  HAX   M0E  115  
M0E  HAQ   HAQ   H  0  1  N  N  N  -23.943  92.837  -19.927    5.280    5.514  -0.022  HAQ   M0E  116  
M0E  HAU1  HAU1  H  0  0  N  N  N  -24.157  95.983  -21.564    6.829    7.534   0.337  HAU1  M0E  117  
M0E  HAU2  HAU2  H  0  0  N  N  N  -23.863  94.349  -22.213    7.103    7.923   1.948  HAU2  M0E  118  
M0E  HOBA  HOBA  H  0  0  N  N  N  -23.036  93.990  -16.649    5.462    8.439  -0.447  HOBA  M0E  119  
M0E  HAS1  HAS1  H  0  0  N  N  N  -20.670  94.024  -19.199    3.622    8.596   1.222  HAS1  M0E  120  
M0E  HAS2  HAS2  H  0  0  N  N  N  -21.237  94.840  -17.703    2.511    8.774  -0.157  HAS2  M0E  121  
M0E  HAS3  HAS3  H  0  0  N  N  N  -20.496  93.206  -17.609    2.267    7.459   1.017  HAS3  M0E  122  
M0E  HAP   HAP   H  0  1  N  N  N  -23.495  91.386  -18.255    3.694    5.769  -1.992  HAP   M0E  123  
M0E  HAT1  HAT1  H  0  0  N  N  N  -22.444  92.906  -15.224    1.388    8.836  -3.990  HAT1  M0E  124  
M0E  HAT2  HAT2  H  0  0  N  N  N  -23.975  92.347  -14.541    1.699    7.824  -5.294  HAT2  M0E  125  
M0E  HAR   HAR   H  0  1  N  N  N  -20.542  91.121  -19.045    1.387    6.106  -0.019  HAR   M0E  126  
M0E  H1    H1    H  0  1  N  N  N  -20.128  89.272  -18.041   -0.533    5.459  -0.970  H1    M0E  127  
M0E  H2    H2    H  0  1  N  N  N  -22.042  86.968  -18.806   -0.288    2.835  -2.511  H2    M0E  128  
M0E  H3    H3    H  0  1  N  N  N  -19.434  86.986  -17.209   -2.751    4.434  -1.671  H3    M0E  129  
M0E  HO3   HO3   H  0  1  N  N  N  -20.803  84.625  -17.669   -2.958    3.205  -3.713  HO3   M0E  130  
M0E  HN2   HN2   H  0  1  N  N  N  -21.681  88.370  -16.197   -1.436    5.354  -3.555  HN2   M0E  131  
M0E  HAH1  HAH1  H  0  0  N  N  N  -23.140  87.863  -14.567    0.909    6.031  -5.525  HAH1  M0E  132  
M0E  HAH2  HAH2  H  0  0  N  N  N  -24.441  88.721  -15.461    0.314    4.730  -6.584  HAH2  M0E  133  
M0E  HAH3  HAH3  H  0  0  N  N  N  -24.665  87.006  -14.974   -0.840    5.823  -5.782  HAH3  M0E  134  
M0E  H5    H5    H  0  1  N  N  N  -18.272  87.726  -19.000   -1.905    4.389   0.726  H5    M0E  135  
M0E  H61   H61   H  0  1  N  N  N  -17.903  86.037  -21.011   -2.325    2.333   2.111  H61   M0E  136  
M0E  H62   H62   H  0  1  N  N  N  -19.273  86.940  -21.791   -0.741    1.706   1.596  H62   M0E  137  
M0E  HBJ   HBJ   H  0  1  N  N  N  -19.116  89.324  -21.418   -0.034    1.736   3.897  HBJ   M0E  138  
M0E  HBN   HBN   H  0  1  N  N  N  -20.729  89.687  -22.978   -1.334    0.752   5.699  HBN   M0E  139  
M0E  HBO1  HBO1  H  0  0  N  N  N  -21.414  87.841  -24.408   -3.262    1.003   7.290  HBO1  M0E  140  
M0E  HBO2  HBO2  H  0  0  N  N  N  -21.588  89.410  -25.279   -3.803    2.420   6.359  HBO2  M0E  141  
M0E  HOBT  HOBT  H  0  0  N  N  N  -20.539  88.094  -26.700   -4.855    0.409   5.612  HOBT  M0E  142  
M0E  HBM   HBM   H  0  1  N  N  N  -18.648  90.362  -25.094   -1.615    3.471   7.061  HBM   M0E  143  
M0E  HOBR  HOBR  H  0  0  N  N  N  -20.893  91.805  -24.033   -0.561    2.256   8.827  HOBR  M0E  144  
M0E  HBL   HBL   H  0  1  N  N  N  -19.145  91.731  -22.424    0.871    1.882   6.270  HBL   M0E  145  
M0E  HOBQ  HOBQ  H  0  0  N  N  N  -17.466  93.001  -23.076    1.917    3.871   7.080  HOBQ  M0E  146  
M0E  HBK   HBK   H  0  1  N  N  N  -16.728  90.022  -23.156   -0.253    4.502   5.173  HBK   M0E  147  
M0E  HOBP  HOBP  H  0  0  N  N  N  -16.909  90.161  -20.624    1.585    4.201   3.673  HOBP  M0E  148  
M0E  H4    H4    H  0  1  N  N  N  -20.275  85.511  -19.786   -1.725    1.713  -0.735  H4    M0E  149  
M0E  HBU   HBU   H  0  1  N  N  N  -18.705  84.407  -20.971   -3.042    0.766   0.978  HBU   M0E  150  
M0E  HBV   HBV   H  0  1  N  N  N  -16.787  83.168  -19.010   -5.946    1.449   0.327  HBV   M0E  151  
M0E  HBW   HBW   H  0  1  N  N  N  -16.954  82.046  -21.794   -4.756   -0.776   2.049  HBW   M0E  152  
M0E  HOCD  HOCD  H  0  0  N  N  N  -15.341  80.991  -20.824   -6.896    0.040   2.740  HOCD  M0E  153  
M0E  HNCC  HNCC  H  0  0  N  N  N  -15.994  83.927  -21.767   -4.942    1.434   3.069  HNCC  M0E  154  
M0E  HCB1  HCB1  H  0  0  N  N  N  -15.240  86.194  -22.224   -4.316    4.378   3.585  HCB1  M0E  155  
M0E  HCB2  HCB2  H  0  0  N  N  N  -14.410  86.974  -20.835   -6.013    4.852   3.331  HCB2  M0E  156  
M0E  HCB3  HCB3  H  0  0  N  N  N  -13.801  85.414  -21.485   -5.628    3.391   4.273  HCB3  M0E  157  
M0E  HBY   HBY   H  0  1  N  N  N  -19.361  82.561  -21.858   -3.317   -1.473   0.073  HBY   M0E  158  
M0E  HBZ1  HBZ1  H  0  0  N  N  N  -21.449  81.289  -20.198   -3.127   -1.685  -2.431  HBZ1  M0E  159  
M0E  HBZ2  HBZ2  H  0  0  N  N  N  -21.518  82.111  -21.794   -4.141   -2.946  -1.690  HBZ2  M0E  160  
M0E  HBZ3  HBZ3  H  0  0  N  N  N  -20.802  80.468  -21.659   -4.900   -1.574  -2.532  HBZ3  M0E  161  
M0E  HBX   HBX   H  0  1  N  N  N  -18.447  80.663  -19.584   -6.234   -0.897  -0.621  HBX   M0E  162  
M0E  HCH   HCH   H  0  1  N  N  N  -18.471  78.652  -19.981   -6.173   -3.133  -1.550  HCH   M0E  163  
M0E  HCI   HCI   H  0  1  N  N  N  -17.681  77.592  -22.752   -6.836   -4.964   0.802  HCI   M0E  164  
M0E  HOCN  HOCN  H  0  0  N  N  N  -20.118  77.338  -21.309   -4.532   -4.894   0.168  HOCN  M0E  165  
M0E  HCJ   HCJ   H  0  1  N  N  N  -18.333  76.224  -20.072   -7.124   -5.397  -2.209  HCJ   M0E  166  
M0E  HOCO  HOCO  H  0  0  N  N  N  -18.067  75.307  -22.686   -6.666   -7.357  -0.918  HOCO  M0E  167  
M0E  HCK   HCK   H  0  1  N  N  N  -16.012  75.654  -19.923   -9.548   -5.380  -1.756  HCK   M0E  168  
M0E  HOCR  HOCR  H  0  0  N  N  N  -16.051  76.187  -22.602  -10.238   -4.770   0.448  HOCR  M0E  169  
M0E  HCL   HCL   H  0  1  N  N  N  -16.439  77.777  -19.046   -8.467   -3.241  -2.342  HCL   M0E  170  
M0E  HNCS  HNCS  H  0  0  N  N  N  -13.997  76.243  -19.469  -11.051   -3.826  -2.603  HNCS  M0E  171  
M0E  HCW   HCW   H  0  1  N  N  N   -9.183  78.782  -19.120  -14.659    0.103  -1.733  HCW   M0E  172  
M0E  HCX   HCX   H  0  1  N  N  N   -9.177  75.955  -18.666  -15.714   -2.242  -1.366  HCX   M0E  173  
M0E  HOCZ  HOCZ  H  0  0  N  N  N  -12.054  74.519  -19.794  -14.726   -4.662  -1.301  HOCZ  M0E  174  
M0E  H11   H11   H  0  1  N  N  N        ?       ?        ?    7.535   -0.556  -4.510  H11   M0E  175  
M0E  H32   H32   H  0  1  N  N  N        ?       ?        ?    5.243   -0.082  -5.852  H32   M0E  176  
M0E  H41   H41   H  0  1  N  N  N        ?       ?        ?    4.970   -2.062  -8.113  H41   M0E  177  
M0E  H42   H42   H  0  1  N  N  N        ?       ?        ?    3.965   -3.193  -7.177  H42   M0E  178  
M0E  H43   H43   H  0  1  N  N  N        ?       ?        ?    3.684   -1.440  -7.051  H43   M0E  179  
M0E  H51   H51   H  0  1  N  N  N        ?       ?        ?    6.296   -4.051  -6.397  H51   M0E  180  
M0E  H52   H52   H  0  1  N  N  N        ?       ?        ?    7.071   -3.119  -5.093  H52   M0E  181  
M0E  H361  H361  H  0  0  N  N  N        ?       ?        ?    5.061   -3.434  -3.674  H361  M0E  182  
M0E  H362  H362  H  0  0  N  N  N        ?       ?        ?    4.287   -4.366  -4.978  H362  M0E  183  
M0E  H7    H7    H  0  1  N  N  N        ?       ?        ?    6.265   -6.087  -4.754  H7    M0E  184  
M0E  H8    H8    H  0  1  N  N  N        ?       ?        ?    5.807   -4.792  -2.048  H8    M0E  185  
M0E  H101  H101  H  0  0  N  N  N        ?       ?        ?    7.858   -7.103  -4.150  H101  M0E  186  
M0E  H102  H102  H  0  0  N  N  N        ?       ?        ?    7.698   -8.559  -3.138  H102  M0E  187  
M0E  H103  H103  H  0  0  N  N  N        ?       ?        ?    6.286   -7.930  -4.021  H103  M0E  188  
M0E  H111  H111  H  0  0  N  N  N        ?       ?        ?    7.852   -5.773  -0.673  H111  M0E  189  
M0E  H112  H112  H  0  0  N  N  N        ?       ?        ?    8.613   -7.299  -1.183  H112  M0E  190  
M0E  H113  H113  H  0  0  N  N  N        ?       ?        ?    8.772   -5.844  -2.195  H113  M0E  191  
M0E  H121  H121  H  0  0  N  N  N        ?       ?        ?    5.647   -6.933  -0.491  H121  M0E  192  
M0E  H122  H122  H  0  0  N  N  N        ?       ?        ?    4.995   -7.830  -1.884  H122  M0E  193  
M0E  H131  H131  H  0  0  N  N  N        ?       ?        ?    6.867   -9.447  -1.718  H131  M0E  194  
M0E  H132  H132  H  0  0  N  N  N        ?       ?        ?    7.519   -8.550  -0.325  H132  M0E  195  
M0E  H151  H151  H  0  0  N  N  N        ?       ?        ?    4.295  -11.106   0.247  H151  M0E  196  
M0E  H152  H152  H  0  0  N  N  N        ?       ?        ?    4.997  -10.811  -1.462  H152  M0E  197  
M0E  H161  H161  H  0  0  N  N  N        ?       ?        ?    5.755   -8.158   1.643  H161  M0E  198  
M0E  H162  H162  H  0  0  N  N  N        ?       ?        ?    4.666   -9.537   1.929  H162  M0E  199  
M0E  H17   H17   H  0  1  N  N  N        ?       ?        ?    6.799  -11.029   2.219  H17   M0E  200  
M0E  H191  H191  H  0  0  N  N  N        ?       ?        ?    9.524  -10.184   3.199  H191  M0E  201  
M0E  H192  H192  H  0  0  N  N  N        ?       ?        ?    8.897   -9.369   4.652  H192  M0E  202  
M0E  H193  H193  H  0  0  N  N  N        ?       ?        ?    8.214  -10.932   4.144  H193  M0E  203  
M0E  H201  H201  H  0  0  N  N  N        ?       ?        ?    8.622   -7.389   3.001  H201  M0E  204  
M0E  H202  H202  H  0  0  N  N  N        ?       ?        ?    7.186   -7.432   1.949  H202  M0E  205  
M0E  H211  H211  H  0  0  N  N  N        ?       ?        ?    5.728   -7.592   3.948  H211  M0E  206  
M0E  H212  H212  H  0  0  N  N  N        ?       ?        ?    7.163   -7.549   4.999  H212  M0E  207  
M0E  H22   H22   H  0  1  N  N  N        ?       ?        ?    6.402   -5.204   3.106  H22   M0E  208  
M0E  H241  H241  H  0  0  N  N  N        ?       ?        ?    8.513   -6.073   6.283  H241  M0E  209  
M0E  H242  H242  H  0  0  N  N  N        ?       ?        ?    7.364   -5.034   7.158  H242  M0E  210  
M0E  H243  H243  H  0  0  N  N  N        ?       ?        ?    6.815   -6.577   6.461  H243  M0E  211  
M0E  H251  H251  H  0  0  N  N  N        ?       ?        ?    6.304   -3.066   5.233  H251  M0E  212  
M0E  H252  H252  H  0  0  N  N  N        ?       ?        ?    8.040   -3.175   5.611  H252  M0E  213  
M0E  H253  H253  H  0  0  N  N  N        ?       ?        ?    7.492   -3.238   3.919  H253  M0E  214  
M0E  H21   H21   H  0  1  N  N  N        ?       ?        ?    6.652   -1.933  -3.809  H21   M0E  215  
#   #
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
M0E  ODF  CDG   SING  N  N    1  
M0E  ODF  C31   SING  N  N    2  
M0E  CDG  CDH   SING  N  N    3  
M0E  CDG  CDK   SING  N  N    4  
M0E  CDG  HDG   SING  N  N    5  
M0E  CDH  ODI   DOUB  N  N    6  
M0E  CDH  ODJ   SING  N  N    7  
M0E  ODJ  HODJ  SING  N  N    8  
M0E  CDK  OBF   SING  N  N    9  
M0E  CDK  HDK1  SING  N  N   10  
M0E  CDK  HDK2  SING  N  N   11  
M0E  OBF  PBI   SING  N  N   12  
M0E  PBI  OAZ   DOUB  N  N   13  
M0E  PBI  OBB   SING  N  N   14  
M0E  PBI  OBG   SING  N  N   15  
M0E  OBB  HOBB  SING  N  N   16  
M0E  OBG  CAX   SING  N  N   17  
M0E  CAX  OBE   SING  N  N   18  
M0E  CAX  CAR   SING  N  N   19  
M0E  CAX  HAX   SING  N  N   20  
M0E  OBE  CAQ   SING  N  N   21  
M0E  CAQ  CAW   SING  N  N   22  
M0E  CAQ  CAO   SING  N  N   23  
M0E  CAQ  HAQ   SING  N  N   24  
M0E  CAW  NAU   SING  N  N   25  
M0E  CAW  OBD   DOUB  N  N   26  
M0E  NAU  HAU1  SING  N  N   27  
M0E  NAU  HAU2  SING  N  N   28  
M0E  CAO  CAS   SING  N  N   29  
M0E  CAO  CAP   SING  N  N   30  
M0E  CAO  OBA   SING  N  N   31  
M0E  OBA  HOBA  SING  N  N   32  
M0E  CAS  HAS1  SING  N  N   33  
M0E  CAS  HAS2  SING  N  N   34  
M0E  CAS  HAS3  SING  N  N   35  
M0E  CAP  CAR   SING  N  N   36  
M0E  CAP  OBH   SING  N  N   37  
M0E  CAP  HAP   SING  N  N   38  
M0E  OBH  CAV   SING  N  N   39  
M0E  CAV  OBC   DOUB  N  N   40  
M0E  CAV  NAT   SING  N  N   41  
M0E  NAT  HAT1  SING  N  N   42  
M0E  NAT  HAT2  SING  N  N   43  
M0E  CAR  O1    SING  N  N   44  
M0E  CAR  HAR   SING  N  N   45  
M0E  O1   C1    SING  N  N   46  
M0E  C1   O5    SING  N  N   47  
M0E  C1   C2    SING  N  N   48  
M0E  C1   H1    SING  N  N   49  
M0E  C2   C3    SING  N  N   50  
M0E  C2   N2    SING  N  N   51  
M0E  C2   H2    SING  N  N   52  
M0E  C3   C4    SING  N  N   53  
M0E  C3   O3    SING  N  N   54  
M0E  C3   H3    SING  N  N   55  
M0E  O3   HO3   SING  N  N   56  
M0E  N2   CAG   SING  N  N   57  
M0E  N2   HN2   SING  N  N   58  
M0E  CAG  OAN   DOUB  N  N   59  
M0E  CAG  CAH   SING  N  N   60  
M0E  CAH  HAH1  SING  N  N   61  
M0E  CAH  HAH2  SING  N  N   62  
M0E  CAH  HAH3  SING  N  N   63  
M0E  O5   C5    SING  N  N   64  
M0E  C5   C6    SING  N  N   65  
M0E  C5   C4    SING  N  N   66  
M0E  C5   H5    SING  N  N   67  
M0E  C6   O6    SING  N  N   68  
M0E  C6   H61   SING  N  N   69  
M0E  C6   H62   SING  N  N   70  
M0E  O6   CBJ   SING  N  N   71  
M0E  CBJ  OBS   SING  N  N   72  
M0E  CBJ  CBK   SING  N  N   73  
M0E  CBJ  HBJ   SING  N  N   74  
M0E  OBS  CBN   SING  N  N   75  
M0E  CBN  CBO   SING  N  N   76  
M0E  CBN  CBM   SING  N  N   77  
M0E  CBN  HBN   SING  N  N   78  
M0E  CBO  OBT   SING  N  N   79  
M0E  CBO  HBO1  SING  N  N   80  
M0E  CBO  HBO2  SING  N  N   81  
M0E  OBT  HOBT  SING  N  N   82  
M0E  CBM  OBR   SING  N  N   83  
M0E  CBM  CBL   SING  N  N   84  
M0E  CBM  HBM   SING  N  N   85  
M0E  OBR  HOBR  SING  N  N   86  
M0E  CBL  OBQ   SING  N  N   87  
M0E  CBL  CBK   SING  N  N   88  
M0E  CBL  HBL   SING  N  N   89  
M0E  OBQ  HOBQ  SING  N  N   90  
M0E  CBK  OBP   SING  N  N   91  
M0E  CBK  HBK   SING  N  N   92  
M0E  OBP  HOBP  SING  N  N   93  
M0E  C4   O4    SING  N  N   94  
M0E  C4   H4    SING  N  N   95  
M0E  O4   CBU   SING  N  N   96  
M0E  CBU  CBV   SING  N  N   97  
M0E  CBU  OCF   SING  N  N   98  
M0E  CBU  HBU   SING  N  N   99  
M0E  CBV  NCC   SING  N  N  100  
M0E  CBV  CBW   SING  N  N  101  
M0E  CBV  HBV   SING  N  N  102  
M0E  CBW  CBX   SING  N  N  103  
M0E  CBW  OCD   SING  N  N  104  
M0E  CBW  HBW   SING  N  N  105  
M0E  OCD  HOCD  SING  N  N  106  
M0E  NCC  CCA   SING  N  N  107  
M0E  NCC  HNCC  SING  N  N  108  
M0E  CCA  CCB   SING  N  N  109  
M0E  CCA  OCG   DOUB  N  N  110  
M0E  CCB  HCB1  SING  N  N  111  
M0E  CCB  HCB2  SING  N  N  112  
M0E  CCB  HCB3  SING  N  N  113  
M0E  OCF  CBY   SING  N  N  114  
M0E  CBY  CBZ   SING  N  N  115  
M0E  CBY  CBX   SING  N  N  116  
M0E  CBY  HBY   SING  N  N  117  
M0E  CBZ  HBZ1  SING  N  N  118  
M0E  CBZ  HBZ2  SING  N  N  119  
M0E  CBZ  HBZ3  SING  N  N  120  
M0E  CBX  OCE   SING  N  N  121  
M0E  CBX  HBX   SING  N  N  122  
M0E  OCE  CCH   SING  N  N  123  
M0E  CCH  CCI   SING  N  N  124  
M0E  CCH  OCP   SING  N  N  125  
M0E  CCH  HCH   SING  N  N  126  
M0E  OCP  CCL   SING  N  N  127  
M0E  CCI  OCN   SING  N  N  128  
M0E  CCI  CCJ   SING  N  N  129  
M0E  CCI  HCI   SING  N  N  130  
M0E  OCN  HOCN  SING  N  N  131  
M0E  CCJ  OCO   SING  N  N  132  
M0E  CCJ  CCK   SING  N  N  133  
M0E  CCJ  HCJ   SING  N  N  134  
M0E  OCO  HOCO  SING  N  N  135  
M0E  CCK  OCR   SING  N  N  136  
M0E  CCK  CCL   SING  N  N  137  
M0E  CCK  HCK   SING  N  N  138  
M0E  OCR  HOCR  SING  N  N  139  
M0E  CCL  CCM   SING  N  N  140  
M0E  CCL  HCL   SING  N  N  141  
M0E  CCM  OCQ   DOUB  N  N  142  
M0E  CCM  NCS   SING  N  N  143  
M0E  NCS  CCT   SING  N  N  144  
M0E  NCS  HNCS  SING  N  N  145  
M0E  CCT  CCU   SING  N  N  146  
M0E  CCT  CCY   DOUB  N  N  147  
M0E  CCU  OCV   DOUB  N  N  148  
M0E  CCU  CCW   SING  N  N  149  
M0E  CCW  CCX   DOUB  N  N  150  
M0E  CCW  HCW   SING  N  N  151  
M0E  CCX  CCY   SING  N  N  152  
M0E  CCX  HCX   SING  N  N  153  
M0E  CCY  OCZ   SING  N  N  154  
M0E  OCZ  HOCZ  SING  N  N  155  
M0E  C31  H11   SING  N  N  156  
M0E  C31  C32   SING  N  N  157  
M0E  C32  H32   SING  N  N  158  
M0E  C32  C33   DOUB  N  N  159  
M0E  C33  C34   SING  N  N  160  
M0E  C33  C35   SING  N  N  161  
M0E  C34  H41   SING  N  N  162  
M0E  C34  H42   SING  N  N  163  
M0E  C34  H43   SING  N  N  164  
M0E  C35  H51   SING  N  N  165  
M0E  C35  H52   SING  N  N  166  
M0E  C35  C36   SING  N  N  167  
M0E  C36  H361  SING  N  N  168  
M0E  C36  H362  SING  N  N  169  
M0E  C36  C7    SING  N  N  170  
M0E  C7   H7    SING  N  N  171  
M0E  C7   C8    DOUB  N  N  172  
M0E  C8   H8    SING  N  N  173  
M0E  C8   C9    SING  N  N  174  
M0E  C9   C10   SING  N  N  175  
M0E  C9   C11   SING  N  N  176  
M0E  C9   C12   SING  N  N  177  
M0E  C10  H101  SING  N  N  178  
M0E  C10  H102  SING  N  N  179  
M0E  C10  H103  SING  N  N  180  
M0E  C11  H111  SING  N  N  181  
M0E  C11  H112  SING  N  N  182  
M0E  C11  H113  SING  N  N  183  
M0E  C12  H121  SING  N  N  184  
M0E  C12  H122  SING  N  N  185  
M0E  C12  C13   SING  N  N  186  
M0E  C13  H131  SING  N  N  187  
M0E  C13  H132  SING  N  N  188  
M0E  C13  C14   SING  N  N  189  
M0E  C14  C15   DOUB  N  N  190  
M0E  C14  C16   SING  N  N  191  
M0E  C15  H151  SING  N  N  192  
M0E  C15  H152  SING  N  N  193  
M0E  C16  H161  SING  N  N  194  
M0E  C16  H162  SING  N  N  195  
M0E  C16  C17   SING  N  N  196  
M0E  C17  H17   SING  N  N  197  
M0E  C17  C18   DOUB  N  N  198  
M0E  C18  C19   SING  N  N  199  
M0E  C18  C20   SING  N  N  200  
M0E  C19  H191  SING  N  N  201  
M0E  C19  H192  SING  N  N  202  
M0E  C19  H193  SING  N  N  203  
M0E  C20  H201  SING  N  N  204  
M0E  C20  H202  SING  N  N  205  
M0E  C20  C21   SING  N  N  206  
M0E  C21  H211  SING  N  N  207  
M0E  C21  H212  SING  N  N  208  
M0E  C21  C22   SING  N  N  209  
M0E  C22  H22   SING  N  N  210  
M0E  C22  C23   DOUB  N  N  211  
M0E  C23  C24   SING  N  N  212  
M0E  C23  C25   SING  N  N  213  
M0E  C24  H241  SING  N  N  214  
M0E  C24  H242  SING  N  N  215  
M0E  C24  H243  SING  N  N  216  
M0E  C25  H251  SING  N  N  217  
M0E  C25  H252  SING  N  N  218  
M0E  C25  H253  SING  N  N  219  
M0E  C31  H21   SING  N  N  220  
#   #
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
M0E  SMILES            ACDLabs               10.04  "O=C(NC1=C(O)C=CC1=O)C6OC(OC2C(O)C(NC(=O)C)C(OC2C)OC4C(OC(OC3C(OC(=O)N)C(O)(C)C(OC3OP(=O)(O)OCC(OC\C=C(/C)CC/C=C/C(C)(C)CCC(=C)/C\C=C(/C)CC\C=C(/C)C)C(=O)O)C(=O)N)C(NC(=O)C)C4O)COC5OC(C(O)C(O)C5O)CO)C(O)C(O)C6O"  
M0E  SMILES_CANONICAL  CACTVS                3.341  "C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@H]4OC(N)=O)O[P@](O)(=O)OC[C@@H](OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)C(=O)NC6=C(O)C=CC6=O"  
M0E  SMILES            CACTVS                3.341  "C[CH]1O[CH](O[CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)O[CH]4[CH](O[CH](C(N)=O)[C](C)(O)[CH]4OC(N)=O)O[P](O)(=O)OC[CH](OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(O)=O)[CH](NC(C)=O)[CH](O)[CH]1O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(=O)NC6=C(O)C=CC6=O"  
M0E  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3O[P@@](=O)(O)OC[C@H](C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N)(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(C=CC6=O)O)O)O)O"  
M0E  SMILES            "OpenEye OEToolkits"  1.5.0  "CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N)(C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(C=CC6=O)O)O)O)O"  
M0E  InChI             InChI                 1.03   "InChI=1S/C69H106N5O34P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(61(90)91)29-98-109(94,95)108-66-56(57(107-67(71)92)69(11,93)58(106-66)59(70)88)105-63-44(73-36(8)77)47(82)54(40(101-63)28-97-64-51(86)48(83)45(80)39(27-75)100-64)103-62-43(72-35(7)76)46(81)53(34(6)99-62)102-65-52(87)49(84)50(85)55(104-65)60(89)74-42-37(78)20-21-38(42)79/h13,15,18,20-21,23-24,34,39-41,43-58,62-66,75,80-87,93H,5,12,14,16-17,19,22,25-29H2,1-4,6-11H3,(H2,70,88)(H2,71,92)(H,72,76)(H,73,77)(H,90,91)(H,94,95)(H2,74,78,79,89)/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1"  
M0E  InChIKey          InChI                 1.03   NXPRJQIAIORCGO-ZLPAOQQDSA-N  
#   #
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
M0E  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4-hydroxy-6-methyl-5-({(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenta-1,3-dien-1-yl)carbamoyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-[(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl)oxy]propanoic acid (non-preferred name)"  
M0E  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxo-1-cyclopenta-1,3-dienyl)carbamoyl]oxan-2-yl]oxy-oxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-aminocarbonyl-4-aminocarbonyloxy-5-hydroxy-5-methyl-oxan-2-yl]oxy-hydroxy-phosphoryl]oxy-2-(3,8,8,14,18-pentamethyl-11-methylidene-nonadeca-2,6,13,17-tetraenoxy)propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
M0E  "Create component"   2007-02-12  EBI   
M0E  "Modify descriptor"  2011-06-04  RCSB  
M0E  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     M0E
_pdbx_chem_comp_synonyms.name        MOENOMYCIN
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
