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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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/f/h72-74,78,90,94H,70-71H2
;
M0E InChIKey         InChI                1.02b NXPRJQIAIORCGO-NOYMRGTCDD 
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 
# 
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
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