data_E55
# 
_chem_comp.id                                    E55 
_chem_comp.name                                  3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPHONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C66 H126 N2 O19 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "E5564, ERITORAN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1313.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E55 
_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        2Z65 
_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 
E55 CAB  CAB  C 0 1 N N N 39.409 17.650 39.811 18.840  -3.534  -3.117 CAB  E55 1   
E55 CAT  CAT  C 0 1 N N N 40.668 18.171 39.118 17.375  -3.380  -3.532 CAT  E55 2   
E55 CAZ  CAZ  C 0 1 N N N 40.282 18.895 37.844 16.649  -2.489  -2.522 CAZ  E55 3   
E55 CBF  CBF  C 0 1 N N N 41.422 19.811 37.494 15.185  -2.335  -2.937 CBF  E55 4   
E55 CBJ  CBJ  C 0 1 N N N 41.109 20.501 36.189 14.459  -1.444  -1.927 CBJ  E55 5   
E55 CBM  CBM  C 0 1 N N N 42.403 20.912 35.531 12.995  -1.290  -2.342 CBM  E55 6   
E55 CBP  CBP  C 0 1 N N N 42.087 21.983 34.515 12.269  -0.400  -1.332 CBP  E55 7   
E55 CBR  CBR  C 0 1 N N N 43.402 22.532 33.957 10.805  -0.245  -1.747 CBR  E55 8   
E55 CBU  CBU  C 0 1 N N N 43.115 23.346 32.721 10.079  0.645   -0.737 CBU  E55 9   
E55 CBY  CBY  C 0 1 N N N 44.399 23.841 32.095 8.615   0.799   -1.152 CBY  E55 10  
E55 CCD  CCD  C 0 1 N N N 44.015 24.794 30.959 7.889   1.690   -0.142 CCD  E55 11  
E55 CCV  CCV  C 0 1 N N N 45.242 25.469 30.409 6.446   1.842   -0.551 CCV  E55 12  
E55 OAG  OAG  O 0 1 N N N 46.079 25.903 31.188 6.041   1.294   -1.548 OAG  E55 13  
E55 CCH  CCH  C 0 1 N N N 45.441 25.627 28.906 5.510   2.677   0.284  CCH  E55 14  
E55 CCX  CCX  C 0 1 N N N 46.301 26.877 28.741 4.138   2.666   -0.338 CCX  E55 15  
E55 OAI  OAI  O 0 1 N N N 47.471 26.806 28.370 3.939   2.042   -1.358 OAI  E55 16  
E55 N2   N2   N 0 1 N N N 45.677 27.998 29.068 3.131   3.351   0.240  N2   E55 17  
E55 C2   C2   C 0 1 N N R 46.308 29.302 29.025 1.796   3.340   -0.364 C2   E55 18  
E55 C3   C3   C 0 1 N N R 45.577 30.192 30.027 1.032   4.597   0.061  C3   E55 19  
E55 C4   C4   C 0 1 N N S 46.241 31.538 29.863 -0.387  4.537   -0.513 C4   E55 20  
E55 O4   O4   O 0 1 N N N 45.695 32.416 30.855 -1.133  5.670   -0.062 O4   E55 21  
E55 O3   O3   O 0 1 N N N 45.897 29.958 31.405 1.701   5.756   -0.440 O3   E55 22  
E55 CCB  CCB  C 0 1 N N N 44.895 29.198 32.147 1.542   6.918   0.377  CCB  E55 23  
E55 CBX  CBX  C 0 1 N N N 45.543 28.854 33.498 2.296   8.091   -0.253 CBX  E55 24  
E55 CBT  CBT  C 0 1 N N N 44.767 27.841 34.354 2.126   9.335   0.622  CBT  E55 25  
E55 CBQ  CBQ  C 0 1 N N N 45.805 26.913 35.019 2.881   10.508  -0.008 CBQ  E55 26  
E55 CBN  CBN  C 0 1 N N N 45.267 26.202 36.263 2.710   11.752  0.867  CBN  E55 27  
E55 CBK  CBK  C 0 1 N N N 46.012 24.883 36.578 3.465   12.925  0.237  CBK  E55 28  
E55 CBG  CBG  C 0 1 N N N 45.612 24.322 37.969 3.294   14.169  1.112  CBG  E55 29  
E55 CBA  CBA  C 0 1 N N N 46.101 22.885 38.247 4.049   15.342  0.482  CBA  E55 30  
E55 CAU  CAU  C 0 1 N N N 45.061 22.197 39.145 3.878   16.586  1.357  CAU  E55 31  
E55 CAC  CAC  C 0 1 N N N 45.665 21.128 40.057 4.633   17.758  0.728  CAC  E55 32  
E55 C1   C1   C 0 1 N N R 46.245 29.854 27.600 1.030   2.102   0.109  C1   E55 33  
E55 O1   O1   O 0 1 N N N 44.919 29.834 27.105 0.957   2.103   1.536  O1   E55 34  
E55 PDJ  PDJ  P 0 1 N N N 44.704 30.055 25.531 0.891   0.754   2.412  PDJ  E55 35  
E55 OAM  OAM  O 0 1 N N N 43.276 29.378 25.289 0.950   1.127   3.977  OAM  E55 36  
E55 OAN  OAN  O 0 1 N N N 44.574 31.636 25.390 -0.482  -0.024  2.097  OAN  E55 37  
E55 OAJ  OAJ  O 0 1 N N N 45.761 29.499 24.654 2.040   -0.113  2.069  OAJ  E55 38  
E55 O5   O5   O 0 1 N N N 46.615 31.237 27.473 -0.291  2.124   -0.435 O5   E55 39  
E55 C5   C5   C 0 1 N N R 46.044 32.129 28.439 -1.069  3.253   -0.034 C5   E55 40  
E55 C6   C6   C 0 1 N N N 46.752 33.492 28.358 -2.466  3.156   -0.651 C6   E55 41  
E55 O6   O6   O 0 1 N N N 47.947 33.302 29.179 -3.146  2.020   -0.114 O6   E55 42  
E55 CDC  CDC  C 0 1 N N R 48.654 34.549 29.440 -4.467  1.837   -0.627 CDC  E55 43  
E55 OCR  OCR  O 0 1 N N N 49.330 35.091 28.244 -5.292  2.931   -0.222 OCR  E55 44  
E55 CDB  CDB  C 0 1 N N R 49.641 36.474 28.435 -6.634  2.860   -0.706 CDB  E55 45  
E55 CCI  CCI  C 0 1 N N N 50.069 36.972 27.082 -7.412  4.091   -0.235 CCI  E55 46  
E55 OCM  OCM  O 0 1 N N N 49.076 37.902 26.587 -6.856  5.263   -0.834 OCM  E55 47  
E55 CAE  CAE  C 0 1 N N N 49.109 37.926 25.138 -7.513  6.475   -0.458 CAE  E55 48  
E55 CDI  CDI  C 0 1 N N S 50.742 36.557 29.492 -7.305  1.595   -0.164 CDI  E55 49  
E55 OCU  OCU  O 0 1 N N N 50.986 37.935 29.798 -8.628  1.492   -0.693 OCU  E55 50  
E55 PDK  PDK  P 0 1 N N N 52.332 38.676 29.312 -9.943  1.461   0.235  PDK  E55 51  
E55 OAO  OAO  O 0 1 N N N 52.707 39.747 30.478 -11.257 1.471   -0.696 OAO  E55 52  
E55 OAP  OAP  O 0 1 N N N 53.423 37.482 29.427 -9.934  0.127   1.136  OAP  E55 53  
E55 OAK  OAK  O 0 1 N N N 52.228 39.347 27.987 -9.953  2.651   1.115  OAK  E55 54  
E55 CDH  CDH  C 0 1 N N R 50.389 35.775 30.790 -6.487  0.371   -0.589 CDH  E55 55  
E55 OCP  OCP  O 0 1 N N N 51.567 35.463 31.560 -7.064  -0.809  -0.026 OCP  E55 56  
E55 CCC  CCC  C 0 1 N N N 51.895 36.467 32.573 -8.052  -1.425  -0.855 CCC  E55 57  
E55 CCG  CCG  C 0 1 N N N 52.464 35.888 33.888 -8.599  -2.671  -0.156 CCG  E55 58  
E55 CCY  CCY  C 0 1 N N R 51.349 35.159 34.658 -9.656  -3.331  -1.044 CCY  E55 59  
E55 OCN  OCN  O 0 1 N N N 50.345 36.097 35.023 -10.776 -2.454  -1.182 OCN  E55 60  
E55 CAF  CAF  C 0 1 N N N 50.767 36.821 36.191 -11.349 -2.445  -2.491 CAF  E55 61  
E55 CCF  CCF  C 0 1 N N N 51.933 34.592 35.938 -10.113 -4.643  -0.403 CCF  E55 62  
E55 CCA  CCA  C 0 1 N N N 52.356 33.133 35.826 -11.101 -5.348  -1.335 CCA  E55 63  
E55 CBW  CBW  C 0 1 N N N 52.800 32.644 37.205 -11.519 -6.684  -0.717 CBW  E55 64  
E55 CBH  CBH  C 0 1 N N N 53.636 31.387 37.074 -12.507 -7.390  -1.649 CBH  E55 65  
E55 CBB  CBB  C 0 1 N N N 52.841 30.169 37.535 -12.925 -8.726  -1.031 CBB  E55 66  
E55 CAV  CAV  C 0 1 N N N 53.525 28.865 37.100 -13.913 -9.431  -1.963 CAV  E55 67  
E55 CAD  CAD  C 0 1 N N N 52.990 28.374 35.746 -14.331 -10.767 -1.346 CAD  E55 68  
E55 CDE  CDE  C 0 1 N N R 49.735 34.413 30.520 -5.050  0.530   -0.083 CDE  E55 69  
E55 NCK  NCK  N 0 1 N N N 49.159 33.896 31.768 -4.240  -0.599  -0.546 NCK  E55 70  
E55 CCW  CCW  C 0 1 N N N 49.093 32.598 32.047 -3.134  -0.960  0.135  CCW  E55 71  
E55 OAH  OAH  O 0 1 N N N 49.489 31.718 31.288 -2.810  -0.350  1.132  OAH  E55 72  
E55 CCE  CCE  C 0 1 N N N 48.462 32.248 33.389 -2.300  -2.121  -0.342 CCE  E55 73  
E55 CBZ  CBZ  C 0 1 N N N 49.426 31.424 34.217 -1.113  -2.318  0.602  CBZ  E55 74  
E55 CBV  CBV  C 0 1 N N N 48.880 31.195 35.623 -0.267  -3.497  0.118  CBV  E55 75  
E55 CBS  CBS  C 0 1 N N N 48.618 29.694 35.822 0.921   -3.694  1.062  CBS  E55 76  
E55 CBO  CBO  C 0 1 N N N 48.610 29.299 37.316 1.767   -4.873  0.578  CBO  E55 77  
E55 CBL  CBL  C 0 1 N N N 49.167 27.881 37.471 2.955   -5.071  1.522  CBL  E55 78  
E55 CBI  CBI  C 0 1 N N N 49.633 27.585 38.895 3.801   -6.250  1.038  CBI  E55 79  
E55 CBD  CBD  C 0 1 N N N 50.774 26.557 38.904 4.989   -6.447  1.982  CBD  E55 80  
E55 CAX  CAX  C 0 1 N N N 50.255 25.148 38.591 5.835   -7.626  1.497  CAX  E55 81  
E55 CAR  CAR  C 0 1 N N N 51.258 24.348 38.029 7.005   -7.820  2.428  CAR  E55 82  
E55 CAQ  CAQ  C 0 1 N N N 51.344 24.081 36.659 7.238   -8.998  2.951  CAQ  E55 83  
E55 CAW  CAW  C 0 1 N N N 50.426 24.609 35.755 6.441   -10.195 2.497  CAW  E55 84  
E55 CBC  CBC  C 0 1 N N N 50.614 24.033 34.342 7.396   -11.318 2.089  CBC  E55 85  
E55 CBE  CBE  C 0 1 N N N 49.755 24.785 33.305 6.587   -12.533 1.628  CBE  E55 86  
E55 CAY  CAY  C 0 1 N N N 50.075 26.290 33.309 7.542   -13.656 1.220  CAY  E55 87  
E55 CAS  CAS  C 0 1 N N N 49.200 27.018 32.308 6.734   -14.871 0.760  CAS  E55 88  
E55 CAA  CAA  C 0 1 N N N 49.719 28.432 32.109 7.688   -15.994 0.352  CAA  E55 89  
E55 HAA1 1HAA H 0 0 N N N 49.844 28.918 33.088 8.308   -16.272 1.205  HAA1 E55 90  
E55 HAA2 2HAA H 0 0 N N N 50.688 28.397 31.590 7.112   -16.860 0.023  HAA2 E55 91  
E55 HAA3 3HAA H 0 0 N N N 49.000 29.005 31.505 8.326   -15.652 -0.463 HAA3 E55 92  
E55 HAS1 1HAS H 0 0 N N N 49.220 26.483 31.347 6.096   -15.213 1.575  HAS1 E55 93  
E55 HAS2 2HAS H 0 0 N N N 48.168 27.058 32.687 6.114   -14.593 -0.093 HAS2 E55 94  
E55 HAY1 1HAY H 0 0 N N N 49.889 26.696 34.314 8.179   -13.314 0.405  HAY1 E55 95  
E55 HAY2 2HAY H 0 0 N N N 51.130 26.432 33.032 8.161   -13.934 2.073  HAY2 E55 96  
E55 HBE1 1HBE H 0 0 N N N 49.965 24.378 32.305 5.950   -12.875 2.443  HBE1 E55 97  
E55 HBE2 2HBE H 0 0 N N N 48.695 24.651 33.565 5.968   -12.255 0.775  HBE2 E55 98  
E55 HBC1 1HBC H 0 0 N N N 51.673 24.126 34.059 8.033   -10.976 1.274  HBC1 E55 99  
E55 HBC2 2HBC H 0 0 N N N 50.299 22.979 34.353 8.015   -11.596 2.942  HBC2 E55 100 
E55 HAW1 1HAW H 0 0 N N N 49.411 24.366 36.102 5.804   -10.537 3.312  HAW1 E55 101 
E55 HAW2 2HAW H 0 0 N N N 50.584 25.696 35.704 5.822   -9.917  1.644  HAW2 E55 102 
E55 HAQ  HAQ  H 0 1 N N N 52.141 23.451 36.294 8.000   -9.113  3.707  HAQ  E55 103 
E55 HAR  HAR  H 0 1 N N N 52.000 23.917 38.685 7.652   -6.988  2.663  HAR  E55 104 
E55 HAX1 1HAX H 0 0 N N N 49.910 24.681 39.525 5.226   -8.530  1.486  HAX1 E55 105 
E55 HAX2 2HAX H 0 0 N N N 49.432 25.234 37.866 6.201   -7.421  0.491  HAX2 E55 106 
E55 HBD1 1HBD H 0 0 N N N 51.515 26.841 38.142 5.598   -5.543  1.993  HBD1 E55 107 
E55 HBD2 2HBD H 0 0 N N N 51.227 26.547 39.906 4.623   -6.651  2.988  HBD2 E55 108 
E55 HBI1 1HBI H 0 0 N N N 49.991 28.518 39.354 3.192   -7.154  1.026  HBI1 E55 109 
E55 HBI2 2HBI H 0 0 N N N 48.785 27.171 39.461 4.167   -6.045  0.031  HBI2 E55 110 
E55 HBL1 1HBL H 0 0 N N N 48.374 27.165 37.209 3.564   -4.167  1.533  HBL1 E55 111 
E55 HBL2 2HBL H 0 0 N N N 50.040 27.790 36.807 2.589   -5.275  2.528  HBL2 E55 112 
E55 HBO1 1HBO H 0 0 N N N 49.235 30.003 37.885 1.158   -5.777  0.566  HBO1 E55 113 
E55 HBO2 2HBO H 0 0 N N N 47.579 29.332 37.699 2.133   -4.669  -0.428 HBO2 E55 114 
E55 HBS1 1HBS H 0 0 N N N 47.637 29.448 35.389 1.530   -2.790  1.074  HBS1 E55 115 
E55 HBS2 2HBS H 0 0 N N N 49.428 29.138 35.327 0.555   -3.899  2.068  HBS2 E55 116 
E55 HBV1 1HBV H 0 0 N N N 49.614 31.543 36.365 -0.876  -4.401  0.106  HBV1 E55 117 
E55 HBV2 2HBV H 0 0 N N N 47.942 31.755 35.752 0.099   -3.293  -0.888 HBV2 E55 118 
E55 HBZ1 1HBZ H 0 0 N N N 49.575 30.450 33.728 -0.504  -1.414  0.614  HBZ1 E55 119 
E55 HBZ2 2HBZ H 0 0 N N N 50.378 31.969 34.294 -1.479  -2.523  1.608  HBZ2 E55 120 
E55 HCE1 1HCE H 0 0 N N N 48.220 33.175 33.929 -2.910  -3.025  -0.354 HCE1 E55 121 
E55 HCE2 2HCE H 0 0 N N N 47.546 31.665 33.216 -1.935  -1.917  -1.348 HCE2 E55 122 
E55 HCK  HCK  H 0 1 N N N 48.801 34.548 32.436 -4.499  -1.087  -1.344 HCK  E55 123 
E55 HDE  HDE  H 0 1 N N N 50.495 33.706 30.156 -5.049  0.557   1.007  HDE  E55 124 
E55 HDC  HDC  H 0 1 N N N 47.857 35.229 29.775 -4.431  1.792   -1.716 HDC  E55 125 
E55 H61  1H6  H 0 1 N N N 47.011 33.752 27.321 -3.029  4.060   -0.419 H61  E55 126 
E55 H62  2H6  H 0 1 N N N 46.121 34.322 28.708 -2.379  3.050   -1.732 H62  E55 127 
E55 H5   H5   H 0 1 N N N 44.971 32.256 28.233 -1.152  3.269   1.053  H5   E55 128 
E55 H1   H1   H 0 1 N N N 46.948 29.207 27.056 1.547   1.204   -0.228 H1   E55 129 
E55 HAM  HAM  H 0 1 N N N 42.843 29.244 26.124 0.915   0.361   4.566  HAM  E55 130 
E55 HAN  HAN  H 0 1 N N N 44.548 32.030 26.254 -1.278  0.486   2.299  HAN  E55 131 
E55 H2   H2   H 0 1 N N N 47.372 29.253 29.299 1.888   3.318   -1.450 H2   E55 132 
E55 HN2  HN2  H 0 1 N N N 44.722 27.942 29.359 3.289   3.850   1.056  HN2  E55 133 
E55 HCH1 1HCH H 0 0 N N N 45.945 24.746 28.483 5.456   2.265   1.291  HCH1 E55 134 
E55 HCH2 2HCH H 0 0 N N N 44.482 25.719 28.375 5.880   3.702   0.329  HCH2 E55 135 
E55 HCD1 1HCD H 0 0 N N N 43.526 24.222 30.157 7.940   1.234   0.847  HCD1 E55 136 
E55 HCD2 2HCD H 0 0 N N N 43.328 25.560 31.349 8.364   2.671   -0.115 HCD2 E55 137 
E55 HBY1 1HBY H 0 0 N N N 45.008 24.369 32.844 8.564   1.255   -2.141 HBY1 E55 138 
E55 HBY2 2HBY H 0 0 N N N 44.993 22.999 31.711 8.139   -0.181  -1.179 HBY2 E55 139 
E55 HBU1 1HBU H 0 0 N N N 42.580 22.718 31.994 10.130  0.189   0.252  HBU1 E55 140 
E55 HBU2 2HBU H 0 0 N N N 42.502 24.214 33.004 10.554  1.626   -0.710 HBU2 E55 141 
E55 HBR1 1HBR H 0 0 N N N 43.886 23.168 34.713 10.754  0.211   -2.736 HBR1 E55 142 
E55 HBR2 2HBR H 0 0 N N N 44.072 21.698 33.702 10.330  -1.226  -1.774 HBR2 E55 143 
E55 HBP1 1HBP H 0 0 N N N 41.487 21.555 33.699 12.320  -0.855  -0.343 HBP1 E55 144 
E55 HBP2 2HBP H 0 0 N N N 41.514 22.793 34.990 12.744  0.581   -1.305 HBP2 E55 145 
E55 HBM1 1HBM H 0 0 N N N 43.101 21.303 36.286 12.944  -0.834  -3.331 HBM1 E55 146 
E55 HBM2 2HBM H 0 0 N N N 42.875 20.047 35.041 12.520  -2.271  -2.369 HBM2 E55 147 
E55 HBJ1 1HBJ H 0 0 N N N 40.560 19.813 35.529 14.510  -1.900  -0.938 HBJ1 E55 148 
E55 HBJ2 2HBJ H 0 0 N N N 40.488 21.389 36.377 14.934  -0.464  -1.900 HBJ2 E55 149 
E55 HBF1 1HBF H 0 0 N N N 41.552 20.561 38.288 15.134  -1.879  -3.926 HBF1 E55 150 
E55 HBF2 2HBF H 0 0 N N N 42.351 19.230 37.396 14.710  -3.316  -2.964 HBF2 E55 151 
E55 HAZ1 1HAZ H 0 0 N N N 40.110 18.173 37.032 16.701  -2.945  -1.533 HAZ1 E55 152 
E55 HAZ2 2HAZ H 0 0 N N N 39.352 19.465 37.985 17.125  -1.509  -2.495 HAZ2 E55 153 
E55 HAT1 1HAT H 0 0 N N N 41.195 18.866 39.789 17.324  -2.924  -4.521 HAT1 E55 154 
E55 HAT2 2HAT H 0 0 N N N 41.328 17.325 38.873 16.900  -4.361  -3.559 HAT2 E55 155 
E55 HAB1 1HAB H 0 0 N N N 39.607 17.525 40.886 19.315  -2.553  -3.090 HAB1 E55 156 
E55 HAB2 2HAB H 0 0 N N N 38.589 18.370 39.670 18.891  -3.990  -2.128 HAB2 E55 157 
E55 HAB3 3HAB H 0 0 N N N 39.125 16.681 39.375 19.357  -4.169  -3.837 HAB3 E55 158 
E55 H3   H3   H 0 1 N N N 44.501 30.055 29.842 0.985   4.645   1.149  H3   E55 159 
E55 HCB1 1HCB H 0 0 N N N 43.984 29.797 32.294 0.483   7.166   0.453  HCB1 E55 160 
E55 HCB2 2HCB H 0 0 N N N 44.594 28.291 31.603 1.942   6.721   1.371  HCB2 E55 161 
E55 HBX1 1HBX H 0 0 N N N 46.535 28.426 33.292 3.355   7.843   -0.329 HBX1 E55 162 
E55 HBX2 2HBX H 0 0 N N N 45.571 29.790 34.075 1.897   8.288   -1.247 HBX2 E55 163 
E55 HBT1 1HBT H 0 0 N N N 44.178 28.364 35.122 1.067   9.583   0.698  HBT1 E55 164 
E55 HBT2 2HBT H 0 0 N N N 44.069 27.261 33.733 2.526   9.137   1.616  HBT2 E55 165 
E55 HBQ1 1HBQ H 0 0 N N N 46.103 26.148 34.287 3.939   10.260  -0.084 HBQ1 E55 166 
E55 HBQ2 2HBQ H 0 0 N N N 46.651 27.540 35.338 2.481   10.705  -1.002 HBQ2 E55 167 
E55 HBN1 1HBN H 0 0 N N N 45.382 26.877 37.123 1.651   12.000  0.943  HBN1 E55 168 
E55 HBN2 2HBN H 0 0 N N N 44.214 25.948 36.069 3.110   11.554  1.861  HBN2 E55 169 
E55 HBK1 1HBK H 0 0 N N N 45.757 24.139 35.809 4.523   12.677  0.161  HBK1 E55 170 
E55 HBK2 2HBK H 0 0 N N N 47.093 25.089 36.585 3.065   13.122  -0.757 HBK2 E55 171 
E55 HBG1 1HBG H 0 0 N N N 46.049 24.980 38.735 2.236   14.417  1.188  HBG1 E55 172 
E55 HBG2 2HBG H 0 0 N N N 44.513 24.290 37.991 3.694   13.971  2.106  HBG2 E55 173 
E55 HBA1 1HBA H 0 0 N N N 46.205 22.333 37.301 5.107   15.093  0.406  HBA1 E55 174 
E55 HBA2 2HBA H 0 0 N N N 47.082 22.905 38.744 3.649   15.539  -0.512 HBA2 E55 175 
E55 HAU1 1HAU H 0 0 N N N 44.591 22.964 39.778 2.820   16.833  1.433  HAU1 E55 176 
E55 HAU2 2HAU H 0 0 N N N 44.337 21.696 38.485 4.278   16.388  2.351  HAU2 E55 177 
E55 HAC1 1HAC H 0 0 N N N 45.810 20.198 39.487 5.691   17.510  0.651  HAC1 E55 178 
E55 HAC2 2HAC H 0 0 N N N 46.635 21.478 40.440 4.233   17.956  -0.267 HAC2 E55 179 
E55 HAC3 3HAC H 0 0 N N N 44.984 20.939 40.900 4.511   18.645  1.350  HAC3 E55 180 
E55 H4   H4   H 0 1 N N N 47.327 31.422 29.995 -0.340  4.540   -1.602 H4   E55 181 
E55 HO4  HO4  H 0 1 N N N 45.574 31.940 31.668 -2.043  5.697   -0.388 HO4  E55 182 
E55 HDB  HDB  H 0 1 N N N 48.806 37.091 28.797 -6.627  2.829   -1.796 HDB  E55 183 
E55 HCI1 1HCI H 0 0 N N N 51.041 37.479 27.165 -8.457  3.994   -0.529 HCI1 E55 184 
E55 HCI2 2HCI H 0 0 N N N 50.164 36.125 26.387 -7.345  4.170   0.850  HCI2 E55 185 
E55 HAE1 1HAE H 0 0 N N N 48.081 37.932 24.747 -8.560  6.428   -0.756 HAE1 E55 186 
E55 HAE2 2HAE H 0 0 N N N 49.635 38.830 24.798 -7.448  6.604   0.622  HAE2 E55 187 
E55 HAE3 3HAE H 0 0 N N N 49.636 37.034 24.769 -7.031  7.318   -0.954 HAE3 E55 188 
E55 HDI  HDI  H 0 1 N N N 51.646 36.086 29.078 -7.350  1.644   0.924  HDI  E55 189 
E55 HAO  HAO  H 0 1 N N N 52.780 39.296 31.311 -12.089 1.454   -0.202 HAO  E55 190 
E55 HAP  HAP  H 0 1 N N N 53.636 37.163 28.558 -9.927  -0.693  0.623  HAP  E55 191 
E55 HDH  HDH  H 0 1 N N N 49.699 36.447 31.322 -6.484  0.294   -1.676 HDH  E55 192 
E55 HCC1 1HCC H 0 0 N N N 52.652 37.141 32.146 -8.866  -0.722  -1.033 HCC1 E55 193 
E55 HCC2 2HCC H 0 0 N N N 50.954 36.973 32.832 -7.602  -1.709  -1.806 HCC2 E55 194 
E55 HCG1 1HCG H 0 0 N N N 53.272 35.178 33.656 -7.785  -3.374  0.022  HCG1 E55 195 
E55 HCG2 2HCG H 0 0 N N N 52.859 36.707 34.507 -9.048  -2.387  0.795  HCG2 E55 196 
E55 HCY  HCY  H 0 1 N N N 50.926 34.362 34.029 -9.231  -3.535  -2.026 HCY  E55 197 
E55 HCF1 1HCF H 0 0 N N N 52.821 35.186 36.200 -9.249  -5.286  -0.237 HCF1 E55 198 
E55 HCF2 2HCF H 0 0 N N N 51.144 34.642 36.703 -10.599 -4.433  0.549  HCF2 E55 199 
E55 HCA1 1HCA H 0 0 N N N 51.509 32.527 35.472 -11.981 -4.721  -1.473 HCA1 E55 200 
E55 HCA2 2HCA H 0 0 N N N 53.186 33.038 35.110 -10.627 -5.527  -2.300 HCA2 E55 201 
E55 HBW1 1HBW H 0 0 N N N 53.400 33.428 37.691 -10.639 -7.312  -0.579 HBW1 E55 202 
E55 HBW2 2HBW H 0 0 N N N 51.909 32.420 37.809 -11.993 -6.506  0.248  HBW2 E55 203 
E55 HBH1 1HBH H 0 0 N N N 53.924 31.253 36.021 -13.387 -6.762  -1.787 HBH1 E55 204 
E55 HBH2 2HBH H 0 0 N N N 54.533 31.487 37.703 -12.033 -7.568  -2.614 HBH2 E55 205 
E55 HBB1 1HBB H 0 0 N N N 52.768 30.185 38.632 -12.045 -9.353  -0.893 HBB1 E55 206 
E55 HBB2 2HBB H 0 0 N N N 51.842 30.210 37.077 -13.399 -8.547  -0.067 HBB2 E55 207 
E55 HAV1 1HAV H 0 0 N N N 54.606 29.045 37.010 -14.793 -8.803  -2.101 HAV1 E55 208 
E55 HAV2 2HAV H 0 0 N N N 53.314 28.094 37.856 -13.439 -9.609  -2.928 HAV2 E55 209 
E55 HAD1 1HAD H 0 0 N N N 51.898 28.257 35.803 -13.451 -11.395 -1.207 HAD1 E55 210 
E55 HAD2 2HAD H 0 0 N N N 53.239 29.108 34.965 -14.805 -10.589 -0.380 HAD2 E55 211 
E55 HAD3 3HAD H 0 0 N N N 53.450 27.406 35.500 -15.035 -11.269 -2.009 HAD3 E55 212 
E55 HAF1 1HAF H 0 0 N N N 50.875 36.125 37.036 -10.576 -2.213  -3.225 HAF1 E55 213 
E55 HAF2 2HAF H 0 0 N N N 51.733 37.307 35.991 -11.773 -3.425  -2.709 HAF2 E55 214 
E55 HAF3 3HAF H 0 0 N N N 50.016 37.585 36.440 -12.134 -1.690  -2.539 HAF3 E55 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 
E55 CAB CAT  SING N N 1   
E55 CAB HAB1 SING N N 2   
E55 CAB HAB2 SING N N 3   
E55 CAB HAB3 SING N N 4   
E55 CAT CAZ  SING N N 5   
E55 CAT HAT1 SING N N 6   
E55 CAT HAT2 SING N N 7   
E55 CAZ CBF  SING N N 8   
E55 CAZ HAZ1 SING N N 9   
E55 CAZ HAZ2 SING N N 10  
E55 CBF CBJ  SING N N 11  
E55 CBF HBF1 SING N N 12  
E55 CBF HBF2 SING N N 13  
E55 CBJ CBM  SING N N 14  
E55 CBJ HBJ1 SING N N 15  
E55 CBJ HBJ2 SING N N 16  
E55 CBM CBP  SING N N 17  
E55 CBM HBM1 SING N N 18  
E55 CBM HBM2 SING N N 19  
E55 CBP CBR  SING N N 20  
E55 CBP HBP1 SING N N 21  
E55 CBP HBP2 SING N N 22  
E55 CBR CBU  SING N N 23  
E55 CBR HBR1 SING N N 24  
E55 CBR HBR2 SING N N 25  
E55 CBU CBY  SING N N 26  
E55 CBU HBU1 SING N N 27  
E55 CBU HBU2 SING N N 28  
E55 CBY CCD  SING N N 29  
E55 CBY HBY1 SING N N 30  
E55 CBY HBY2 SING N N 31  
E55 CCD CCV  SING N N 32  
E55 CCD HCD1 SING N N 33  
E55 CCD HCD2 SING N N 34  
E55 CCV CCH  SING N N 35  
E55 CCV OAG  DOUB N N 36  
E55 CCH CCX  SING N N 37  
E55 CCH HCH1 SING N N 38  
E55 CCH HCH2 SING N N 39  
E55 CCX N2   SING N N 40  
E55 CCX OAI  DOUB N N 41  
E55 N2  C2   SING N N 42  
E55 N2  HN2  SING N N 43  
E55 C2  C1   SING N N 44  
E55 C2  C3   SING N N 45  
E55 C2  H2   SING N N 46  
E55 C3  O3   SING N N 47  
E55 C3  C4   SING N N 48  
E55 C3  H3   SING N N 49  
E55 C4  C5   SING N N 50  
E55 C4  O4   SING N N 51  
E55 C4  H4   SING N N 52  
E55 O4  HO4  SING N N 53  
E55 O3  CCB  SING N N 54  
E55 CCB CBX  SING N N 55  
E55 CCB HCB1 SING N N 56  
E55 CCB HCB2 SING N N 57  
E55 CBX CBT  SING N N 58  
E55 CBX HBX1 SING N N 59  
E55 CBX HBX2 SING N N 60  
E55 CBT CBQ  SING N N 61  
E55 CBT HBT1 SING N N 62  
E55 CBT HBT2 SING N N 63  
E55 CBQ CBN  SING N N 64  
E55 CBQ HBQ1 SING N N 65  
E55 CBQ HBQ2 SING N N 66  
E55 CBN CBK  SING N N 67  
E55 CBN HBN1 SING N N 68  
E55 CBN HBN2 SING N N 69  
E55 CBK CBG  SING N N 70  
E55 CBK HBK1 SING N N 71  
E55 CBK HBK2 SING N N 72  
E55 CBG CBA  SING N N 73  
E55 CBG HBG1 SING N N 74  
E55 CBG HBG2 SING N N 75  
E55 CBA CAU  SING N N 76  
E55 CBA HBA1 SING N N 77  
E55 CBA HBA2 SING N N 78  
E55 CAU CAC  SING N N 79  
E55 CAU HAU1 SING N N 80  
E55 CAU HAU2 SING N N 81  
E55 CAC HAC1 SING N N 82  
E55 CAC HAC2 SING N N 83  
E55 CAC HAC3 SING N N 84  
E55 C1  O5   SING N N 85  
E55 C1  O1   SING N N 86  
E55 C1  H1   SING N N 87  
E55 O1  PDJ  SING N N 88  
E55 PDJ OAM  SING N N 89  
E55 PDJ OAN  SING N N 90  
E55 PDJ OAJ  DOUB N N 91  
E55 OAM HAM  SING N N 92  
E55 OAN HAN  SING N N 93  
E55 O5  C5   SING N N 94  
E55 C5  C6   SING N N 95  
E55 C5  H5   SING N N 96  
E55 C6  O6   SING N N 97  
E55 C6  H61  SING N N 98  
E55 C6  H62  SING N N 99  
E55 O6  CDC  SING N N 100 
E55 CDC CDE  SING N N 101 
E55 CDC OCR  SING N N 102 
E55 CDC HDC  SING N N 103 
E55 OCR CDB  SING N N 104 
E55 CDB CCI  SING N N 105 
E55 CDB CDI  SING N N 106 
E55 CDB HDB  SING N N 107 
E55 CCI OCM  SING N N 108 
E55 CCI HCI1 SING N N 109 
E55 CCI HCI2 SING N N 110 
E55 OCM CAE  SING N N 111 
E55 CAE HAE1 SING N N 112 
E55 CAE HAE2 SING N N 113 
E55 CAE HAE3 SING N N 114 
E55 CDI OCU  SING N N 115 
E55 CDI CDH  SING N N 116 
E55 CDI HDI  SING N N 117 
E55 OCU PDK  SING N N 118 
E55 PDK OAO  SING N N 119 
E55 PDK OAP  SING N N 120 
E55 PDK OAK  DOUB N N 121 
E55 OAO HAO  SING N N 122 
E55 OAP HAP  SING N N 123 
E55 CDH CDE  SING N N 124 
E55 CDH OCP  SING N N 125 
E55 CDH HDH  SING N N 126 
E55 OCP CCC  SING N N 127 
E55 CCC CCG  SING N N 128 
E55 CCC HCC1 SING N N 129 
E55 CCC HCC2 SING N N 130 
E55 CCG CCY  SING N N 131 
E55 CCG HCG1 SING N N 132 
E55 CCG HCG2 SING N N 133 
E55 CCY CCF  SING N N 134 
E55 CCY OCN  SING N N 135 
E55 CCY HCY  SING N N 136 
E55 OCN CAF  SING N N 137 
E55 CAF HAF1 SING N N 138 
E55 CAF HAF2 SING N N 139 
E55 CAF HAF3 SING N N 140 
E55 CCF CCA  SING N N 141 
E55 CCF HCF1 SING N N 142 
E55 CCF HCF2 SING N N 143 
E55 CCA CBW  SING N N 144 
E55 CCA HCA1 SING N N 145 
E55 CCA HCA2 SING N N 146 
E55 CBW CBH  SING N N 147 
E55 CBW HBW1 SING N N 148 
E55 CBW HBW2 SING N N 149 
E55 CBH CBB  SING N N 150 
E55 CBH HBH1 SING N N 151 
E55 CBH HBH2 SING N N 152 
E55 CBB CAV  SING N N 153 
E55 CBB HBB1 SING N N 154 
E55 CBB HBB2 SING N N 155 
E55 CAV CAD  SING N N 156 
E55 CAV HAV1 SING N N 157 
E55 CAV HAV2 SING N N 158 
E55 CAD HAD1 SING N N 159 
E55 CAD HAD2 SING N N 160 
E55 CAD HAD3 SING N N 161 
E55 CDE NCK  SING N N 162 
E55 CDE HDE  SING N N 163 
E55 NCK CCW  SING N N 164 
E55 NCK HCK  SING N N 165 
E55 CCW CCE  SING N N 166 
E55 CCW OAH  DOUB N N 167 
E55 CCE CBZ  SING N N 168 
E55 CCE HCE1 SING N N 169 
E55 CCE HCE2 SING N N 170 
E55 CBZ CBV  SING N N 171 
E55 CBZ HBZ1 SING N N 172 
E55 CBZ HBZ2 SING N N 173 
E55 CBV CBS  SING N N 174 
E55 CBV HBV1 SING N N 175 
E55 CBV HBV2 SING N N 176 
E55 CBS CBO  SING N N 177 
E55 CBS HBS1 SING N N 178 
E55 CBS HBS2 SING N N 179 
E55 CBO CBL  SING N N 180 
E55 CBO HBO1 SING N N 181 
E55 CBO HBO2 SING N N 182 
E55 CBL CBI  SING N N 183 
E55 CBL HBL1 SING N N 184 
E55 CBL HBL2 SING N N 185 
E55 CBI CBD  SING N N 186 
E55 CBI HBI1 SING N N 187 
E55 CBI HBI2 SING N N 188 
E55 CBD CAX  SING N N 189 
E55 CBD HBD1 SING N N 190 
E55 CBD HBD2 SING N N 191 
E55 CAX CAR  SING N N 192 
E55 CAX HAX1 SING N N 193 
E55 CAX HAX2 SING N N 194 
E55 CAR CAQ  DOUB N Z 195 
E55 CAR HAR  SING N N 196 
E55 CAQ CAW  SING N N 197 
E55 CAQ HAQ  SING N N 198 
E55 CAW CBC  SING N N 199 
E55 CAW HAW1 SING N N 200 
E55 CAW HAW2 SING N N 201 
E55 CBC CBE  SING N N 202 
E55 CBC HBC1 SING N N 203 
E55 CBC HBC2 SING N N 204 
E55 CBE CAY  SING N N 205 
E55 CBE HBE1 SING N N 206 
E55 CBE HBE2 SING N N 207 
E55 CAY CAS  SING N N 208 
E55 CAY HAY1 SING N N 209 
E55 CAY HAY2 SING N N 210 
E55 CAS CAA  SING N N 211 
E55 CAS HAS1 SING N N 212 
E55 CAS HAS2 SING N N 213 
E55 CAA HAA1 SING N N 214 
E55 CAA HAA2 SING N N 215 
E55 CAA HAA3 SING N N 216 
# 
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 
E55 SMILES           ACDLabs              10.04 O=P(OC1OC(C(O)C(OCCCCCCCCCC)C1NC(=O)CC(=O)CCCCCCCCCCC)COC2OC(COC)C(OP(=O)(O)O)C(OCCC(OC)CCCCCCC)C2NC(=O)CCCCCCCCC\C=C/CCCCCC)(O)O 
E55 InChI            InChI                1.02b 
;InChI=1/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1/f/h67-68,73-74,76-77H
;
E55 InChIKey         InChI                1.02b BPSMYQFMCXXNPC-LASSXTKTDL 
E55 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](O[P](O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)O[P](O)(O)=O 
E55 SMILES           CACTVS               3.341 CCCCCCCCCCCC(=O)CC(=O)N[CH]1[CH](O[CH](CO[CH]2O[CH](COC)[CH](O[P](O)(O)=O)[CH](OCC[CH](CCCCCCC)OC)[CH]2NC(=O)CCCCCCCCCC=CCCCCCC)[CH](O)[CH]1OCCCCCCCCCC)O[P](O)(O)=O 
E55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC\C=C/CCCCCC)O)OCCCCCCCCCC 
E55 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCC 
# 
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 
E55 "SYSTEMATIC NAME" ACDLabs              10.04 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11Z)-octadec-11-enoylamino]-4-O-phosphono-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphono-alpha-D-glucopyranose 
E55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxy-oxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate" 
# 
