data_CN3
# 
_chem_comp.id                                    CN3 
_chem_comp.name                                  "(2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H68 O17 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CARDIOLIPIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-30 
_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                        834.862 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CN3 
_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        3CX5 
_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 
CN3 P      P      P 0 1 N N R 46.045 3.997   72.521 -7.298  2.664   0.433  P      CN3 1   
CN3 O11    O11    O 0 1 N N N 46.510 2.511   72.581 -8.117  1.298   0.203  O11    CN3 2   
CN3 O12    O12    O 0 1 N N N 47.196 4.986   72.428 -7.832  3.789   -0.588 O12    CN3 3   
CN3 O13    O13    O 0 1 N N N 45.225 4.302   73.838 -5.731  2.402   0.169  O13    CN3 4   
CN3 O14    O14    O 0 1 N N N 45.311 4.186   71.209 -7.493  3.128   1.824  O14    CN3 5   
CN3 C1     C1     C 0 1 N N N 45.492 1.817   73.112 -9.518  1.177   0.460  C1     CN3 6   
CN3 C2     C2     C 0 1 N N R 45.612 0.394   73.319 -9.975  -0.247  0.137  C2     CN3 7   
CN3 C3     C3     C 0 1 N N N 44.562 -0.170  72.445 -11.444 -0.412  0.529  C3     CN3 8   
CN3 O31    O31    O 0 1 N N N 44.624 -1.506  72.619 -11.845 -1.794  0.333  O31    CN3 9   
CN3 O32    O32    O 0 1 N N N 43.990 -2.946  71.145 -13.867 -1.257  1.045  O32    CN3 10  
CN3 C31    C31    C 0 1 N N N 43.738 -2.141  71.920 -13.115 -2.108  0.633  C31    CN3 11  
CN3 C32    C32    C 0 1 N N N 42.281 -1.731  72.244 -13.604 -3.523  0.456  C32    CN3 12  
CN3 C33    C33    C 0 1 N N N 41.648 -2.381  73.485 -15.075 -3.610  0.866  C33    CN3 13  
CN3 O21    O21    O 0 1 N N N 46.824 -0.116  72.921 -9.823  -0.493  -1.286 O21    CN3 14  
CN3 O22    O22    O 0 1 N N N 48.406 0.445   74.537 -9.478  -2.628  -0.830 O22    CN3 15  
CN3 C21    C21    C 0 1 N N N 47.622 -0.338  74.061 -9.570  -1.757  -1.662 C21    CN3 16  
CN3 C22    C22    C 0 1 N N N 47.450 -1.721  74.735 -9.399  -2.089  -3.122 C22    CN3 17  
CN3 C23    C23    C 0 1 N N N 48.803 -2.473  74.958 -9.122  -3.586  -3.276 C23    CN3 18  
CN3 C24    C24    C 0 1 N N N 48.583 -4.027  74.896 -8.949  -3.923  -4.758 C24    CN3 19  
CN3 "P'"   "P'"   P 0 1 N N S 39.605 3.419   75.234 0.395   4.043   0.458  "P'"   CN3 20  
CN3 "O1'"  "O1'"  O 0 1 N N N 39.361 1.902   75.452 1.640   3.046   0.235  "O1'"  CN3 21  
CN3 "O2'"  "O2'"  O 0 1 N N N 39.038 3.865   73.911 0.408   4.544   1.851  "O2'"  CN3 22  
CN3 "O3'"  "O3'"  O 0 1 N N N 41.168 3.550   75.303 -0.981  3.253   0.185  "O3'"  CN3 23  
CN3 "O4'"  "O4'"  O 0 1 N N N 38.777 4.180   76.212 0.513   5.284   -0.560 "O4'"  CN3 24  
CN3 "C1'"  "C1'"  C 0 1 N N N 38.110 1.344   75.458 2.993   3.419   0.501  "C1'"  CN3 25  
CN3 "C2'"  "C2'"  C 0 1 N N R 38.236 -0.188  75.686 3.918   2.242   0.183  "C2'"  CN3 26  
CN3 "C3'"  "C3'"  C 0 1 N N N 37.758 -0.825  74.358 5.375   2.680   0.349  "C3'"  CN3 27  
CN3 O41    O41    O 0 1 N N N 37.840 -2.223  74.465 6.254   1.602   -0.066 O41    CN3 28  
CN3 O42    O42    O 0 1 N N N 36.791 -2.432  72.427 7.983   2.888   0.424  O42    CN3 29  
CN3 C41    C41    C 0 1 N N N 37.436 -2.884  73.329 7.575   1.826   0.018  C41    CN3 30  
CN3 C42    C42    C 0 1 N N N 37.925 -4.324  73.357 8.550   0.753   -0.396 C42    CN3 31  
CN3 C43    C43    C 0 1 N N N 37.540 -5.203  72.137 9.980   1.261   -0.203 C43    CN3 32  
CN3 C44    C44    C 0 1 N N N 38.550 -5.050  70.985 10.969  0.172   -0.623 C44    CN3 33  
CN3 C45    C45    C 0 1 N N N 39.170 -6.383  70.493 12.399  0.680   -0.430 C45    CN3 34  
CN3 C46    C46    C 0 1 N N N 38.196 -7.537  70.651 13.388  -0.409  -0.850 C46    CN3 35  
CN3 C47    C47    C 0 1 N N N 38.526 -8.682  69.729 14.818  0.099   -0.657 C47    CN3 36  
CN3 C48    C48    C 0 1 N N N 38.223 -10.007 70.385 15.807  -0.990  -1.076 C48    CN3 37  
CN3 C49    C49    C 0 1 N N N 36.831 -10.041 71.003 17.238  -0.482  -0.884 C49    CN3 38  
CN3 C4A    C4A    C 0 1 N N N 36.150 -11.422 70.859 18.227  -1.571  -1.303 C4A    CN3 39  
CN3 C4B    C4B    C 0 1 N N N 36.713 -12.458 71.856 19.657  -1.063  -1.111 C4B    CN3 40  
CN3 O51    O51    O 0 1 N N N 39.581 -0.633  75.842 3.636   1.146   1.092  O51    CN3 41  
CN3 O52    O52    O 0 1 N N N 40.094 -0.237  78.053 4.257   -0.263  -0.494 O52    CN3 42  
CN3 C51    C51    C 0 1 N N N 39.695 -0.966  77.175 3.849   -0.097  0.632  C51    CN3 43  
CN3 C52    C52    C 0 1 N N N 39.266 -2.390  77.498 3.578   -1.286  1.518  C52    CN3 44  
CN3 C53    C53    C 0 1 N N N 38.210 -2.488  78.640 3.900   -2.573  0.757  C53    CN3 45  
CN3 C54    C54    C 0 1 N N N 37.970 -3.968  79.028 3.625   -3.780  1.656  C54    CN3 46  
CN3 C55    C55    C 0 1 N N N 36.544 -4.439  78.646 3.947   -5.068  0.895  C55    CN3 47  
CN3 C56    C56    C 0 1 N N N 36.590 -5.649  77.689 3.672   -6.274  1.795  C56    CN3 48  
CN3 C57    C57    C 0 1 N N N 35.289 -6.466  77.810 3.993   -7.562  1.034  C57    CN3 49  
CN3 C58    C58    C 0 1 N N N 35.232 -7.618  76.780 3.719   -8.768  1.933  C58    CN3 50  
CN3 C59    C59    C 0 1 N N N 34.308 -8.746  77.297 4.040   -10.056 1.172  C59    CN3 51  
CN3 CA     CA     C 0 1 N N N 41.956 4.459   75.811 -2.268  3.834   0.401  CA     CN3 52  
CN3 CB     CB     C 0 1 N N S 43.389 3.867   75.455 -3.354  2.817   0.045  CB     CN3 53  
CN3 OA     OA     O 0 1 N N N 44.377 3.808   76.578 -3.298  2.531   -1.354 OA     CN3 54  
CN3 CC     CC     C 0 1 N N N 43.951 4.720   74.229 -4.727  3.394   0.393  CC     CN3 55  
CN3 HO12   HO12   H 0 0 N N N 47.364 5.192   71.516 -7.736  3.552   -1.520 HO12   CN3 56  
CN3 H1     H1     H 0 1 N N N 45.312 2.254   74.105 -9.714  1.393   1.510  H1     CN3 57  
CN3 H1A    H1A    H 0 1 N N N 44.700 1.900   72.353 -10.064 1.884   -0.165 H1A    CN3 58  
CN3 H2     H2     H 0 1 N N N 45.520 0.151   74.388 -9.368  -0.959  0.696  H2     CN3 59  
CN3 H3     H3     H 0 1 N N N 43.571 0.215   72.727 -11.574 -0.141  1.577  H3     CN3 60  
CN3 H3A    H3A    H 0 1 N N N 44.718 0.109   71.392 -12.061 0.237   -0.093 H3A    CN3 61  
CN3 H32    H32    H 0 1 N N N 42.278 -0.643  72.408 -13.500 -3.815  -0.589 H32    CN3 62  
CN3 H33    H33    H 0 1 N N N 41.497 -3.455  73.300 -15.179 -3.318  1.911  H33    CN3 63  
CN3 H33A   H33A   H 0 0 N N N 42.316 -2.248  74.349 -15.666 -2.940  0.241  H33A   CN3 64  
CN3 H22    H22    H 0 1 N N N 46.975 -1.569  75.716 -10.311 -1.831  -3.662 H22    CN3 65  
CN3 H22A   H22A   H 0 0 N N N 46.838 -2.340  74.062 -8.563  -1.521  -3.529 H22A   CN3 66  
CN3 H23    H23    H 0 1 N N N 49.514 -2.177  74.172 -8.211  -3.844  -2.736 H23    CN3 67  
CN3 H23A   H23A   H 0 0 N N N 49.200 -2.208  75.949 -9.958  -4.154  -2.869 H23A   CN3 68  
CN3 H24    H24    H 0 1 N N N 48.532 -4.349  73.845 -8.751  -4.989  -4.867 H24    CN3 69  
CN3 H24A   H24A   H 0 0 N N N 49.421 -4.536  75.395 -9.860  -3.665  -5.298 H24A   CN3 70  
CN3 H24B   H24B   H 0 0 N N N 47.642 -4.284  75.405 -8.113  -3.355  -5.165 H24B   CN3 71  
CN3 "HO4'" "HO4'" H 0 0 N N N 39.284 4.342   76.999 0.510   5.029   -1.493 "HO4'" CN3 72  
CN3 "H1'"  "H1'"  H 0 1 N N N 37.512 1.789   76.267 3.264   4.272   -0.120 "H1'"  CN3 73  
CN3 "H1'A" "H1'A" H 0 0 N N N 37.615 1.535   74.494 3.096   3.688   1.553  "H1'A" CN3 74  
CN3 "H2'"  "H2'"  H 0 1 N N N 37.674 -0.454  76.594 3.751   1.916   -0.843 "H2'"  CN3 75  
CN3 "H3'"  "H3'"  H 0 1 N N N 36.717 -0.530  74.161 5.562   3.559   -0.268 "H3'"  CN3 76  
CN3 "H3'A" "H3'A" H 0 0 N N N 38.394 -0.478  73.530 5.565   2.922   1.394  "H3'A" CN3 77  
CN3 H42    H42    H 0 1 N N N 39.024 -4.295  73.405 8.394   -0.135  0.218  H42    CN3 78  
CN3 H42A   H42A   H 0 0 N N N 37.435 -4.788  74.225 8.391   0.503   -1.444 H42A   CN3 79  
CN3 H43    H43    H 0 1 N N N 37.520 -6.257  72.452 10.135  2.149   -0.816 H43    CN3 80  
CN3 H43A   H43A   H 0 0 N N N 36.553 -4.878  71.776 10.138  1.512   0.846  H43A   CN3 81  
CN3 H44    H44    H 0 1 N N N 38.025 -4.589  70.136 10.813  -0.716  -0.009 H44    CN3 82  
CN3 H44A   H44A   H 0 0 N N N 39.379 -4.439  71.371 10.810  -0.079  -1.671 H44A   CN3 83  
CN3 H45    H45    H 0 1 N N N 39.432 -6.282  69.429 12.555  1.568   -1.043 H45    CN3 84  
CN3 H45A   H45A   H 0 0 N N N 40.063 -6.596  71.099 12.558  0.931   0.619  H45A   CN3 85  
CN3 H46    H46    H 0 1 N N N 38.242 -7.897  71.689 13.232  -1.297  -0.236 H46    CN3 86  
CN3 H46A   H46A   H 0 0 N N N 37.190 -7.172  70.397 13.230  -0.660  -1.898 H46A   CN3 87  
CN3 H47    H47    H 0 1 N N N 37.923 -8.590  68.814 14.974  0.987   -1.270 H47    CN3 88  
CN3 H47A   H47A   H 0 0 N N N 39.599 -8.644  69.491 14.977  0.350   0.392  H47A   CN3 89  
CN3 H48    H48    H 0 1 N N N 38.287 -10.797 69.623 15.652  -1.878  -0.463 H48    CN3 90  
CN3 H48A   H48A   H 0 0 N N N 38.955 -10.160 71.192 15.649  -1.241  -2.125 H48A   CN3 91  
CN3 H49    H49    H 0 1 N N N 36.920 -9.807  72.074 17.393  0.406   -1.497 H49    CN3 92  
CN3 H49A   H49A   H 0 0 N N N 36.210 -9.305  70.471 17.396  -0.232  0.165  H49A   CN3 93  
CN3 H4A    H4A    H 0 1 N N N 35.073 -11.303 71.049 18.071  -2.459  -0.690 H4A    CN3 94  
CN3 H4AA   H4AA   H 0 0 N N N 36.344 -11.791 69.841 18.068  -1.822  -2.352 H4AA   CN3 95  
CN3 H4B    H4B    H 0 1 N N N 36.847 -13.423 71.346 19.813  -0.176  -1.724 H4B    CN3 96  
CN3 H4BA   H4BA   H 0 0 N N N 37.683 -12.108 72.239 19.816  -0.813  -0.062 H4BA   CN3 97  
CN3 H4BB   H4BB   H 0 0 N N N 36.010 -12.580 72.693 20.362  -1.839  -1.410 H4BB   CN3 98  
CN3 H52    H52    H 0 1 N N N 38.826 -2.827  76.589 4.204   -1.224  2.408  H52    CN3 99  
CN3 H52A   H52A   H 0 0 N N N 40.163 -2.926  77.842 2.528   -1.289  1.811  H52A   CN3 100 
CN3 H53    H53    H 0 1 N N N 38.577 -1.939  79.520 3.274   -2.635  -0.134 H53    CN3 101 
CN3 H53A   H53A   H 0 0 N N N 37.263 -2.053  78.289 4.950   -2.570  0.464  H53A   CN3 102 
CN3 H54    H54    H 0 1 N N N 38.702 -4.595  78.498 4.251   -3.719  2.547  H54    CN3 103 
CN3 H54A   H54A   H 0 0 N N N 38.081 -4.059  80.119 2.575   -3.783  1.949  H54A   CN3 104 
CN3 H55    H55    H 0 1 N N N 36.009 -4.730  79.562 3.321   -5.129  0.004  H55    CN3 105 
CN3 H55A   H55A   H 0 0 N N N 36.029 -3.611  78.136 4.997   -5.064  0.602  H55A   CN3 106 
CN3 H56    H56    H 0 1 N N N 36.699 -5.291  76.655 4.297   -6.213  2.685  H56    CN3 107 
CN3 H56A   H56A   H 0 0 N N N 37.444 -6.288  77.956 2.622   -6.278  2.088  H56A   CN3 108 
CN3 H57    H57    H 0 1 N N N 35.236 -6.895  78.821 3.368   -7.623  0.143  H57    CN3 109 
CN3 H57A   H57A   H 0 0 N N N 34.442 -5.791  77.615 5.043   -7.558  0.741  H57A   CN3 110 
CN3 H58    H58    H 0 1 N N N 34.839 -7.234  75.827 4.344   -8.707  2.824  H58    CN3 111 
CN3 H58A   H58A   H 0 0 N N N 36.245 -8.020  76.632 2.669   -8.772  2.226  H58A   CN3 112 
CN3 H59    H59    H 0 1 N N N 34.089 -9.446  76.477 3.845   -10.915 1.813  H59    CN3 113 
CN3 H59A   H59A   H 0 0 N N N 34.810 -9.285  78.114 3.415   -10.117 0.281  H59A   CN3 114 
CN3 H59B   H59B   H 0 0 N N N 33.369 -8.309  77.667 5.090   -10.052 0.879  H59B   CN3 115 
CN3 HA     HA     H 0 1 N N N 41.792 5.450   75.363 -2.367  4.120   1.448  HA     CN3 116 
CN3 HAA    HAA    H 0 1 N N N 41.800 4.635   76.886 -2.378  4.718   -0.228 HAA    CN3 117 
CN3 HB     HB     H 0 1 N N N 43.253 2.805   75.203 -3.191  1.899   0.610  HB     CN3 118 
CN3 HOA    HOA    H 0 1 N N N 45.259 3.796   76.224 -3.434  3.304   -1.919 HOA    CN3 119 
CN3 HC     HC     H 0 1 N N N 44.006 5.776   74.532 -4.927  4.261   -0.236 HC     CN3 120 
CN3 HCA    HCA    H 0 1 N N N 43.270 4.579   73.376 -4.740  3.694   1.441  HCA    CN3 121 
CN3 H67    H67    H 0 1 N N N 41.679 -2.075  71.390 -13.012 -4.192  1.081  H67    CN3 122 
CN3 H68    H68    H 0 1 N N N 40.678 -1.905  73.694 -15.428 -4.633  0.738  H68    CN3 123 
# 
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 
CN3 P     O11    SING N N 1   
CN3 P     O13    SING N N 2   
CN3 O11   C1     SING N N 3   
CN3 O12   P      SING N N 4   
CN3 O12   HO12   SING N N 5   
CN3 O13   CC     SING N N 6   
CN3 O14   P      DOUB N N 7   
CN3 C1    C2     SING N N 8   
CN3 C1    H1     SING N N 9   
CN3 C1    H1A    SING N N 10  
CN3 C2    H2     SING N N 11  
CN3 C3    C2     SING N N 12  
CN3 C3    O31    SING N N 13  
CN3 C3    H3     SING N N 14  
CN3 C3    H3A    SING N N 15  
CN3 O32   C31    DOUB N N 16  
CN3 C31   O31    SING N N 17  
CN3 C31   C32    SING N N 18  
CN3 C32   C33    SING N N 19  
CN3 C32   H32    SING N N 20  
CN3 C33   H33    SING N N 21  
CN3 C33   H33A   SING N N 22  
CN3 O21   C2     SING N N 23  
CN3 O21   C21    SING N N 24  
CN3 C21   O22    DOUB N N 25  
CN3 C21   C22    SING N N 26  
CN3 C22   C23    SING N N 27  
CN3 C22   H22    SING N N 28  
CN3 C22   H22A   SING N N 29  
CN3 C23   H23    SING N N 30  
CN3 C23   H23A   SING N N 31  
CN3 C24   C23    SING N N 32  
CN3 C24   H24    SING N N 33  
CN3 C24   H24A   SING N N 34  
CN3 C24   H24B   SING N N 35  
CN3 "P'"  "O3'"  SING N N 36  
CN3 "P'"  "O1'"  SING N N 37  
CN3 "P'"  "O4'"  SING N N 38  
CN3 "O1'" "C1'"  SING N N 39  
CN3 "O2'" "P'"   DOUB N N 40  
CN3 "O3'" CA     SING N N 41  
CN3 "O4'" "HO4'" SING N N 42  
CN3 "C1'" "C2'"  SING N N 43  
CN3 "C1'" "H1'"  SING N N 44  
CN3 "C1'" "H1'A" SING N N 45  
CN3 "C2'" O51    SING N N 46  
CN3 "C2'" "H2'"  SING N N 47  
CN3 "C3'" "C2'"  SING N N 48  
CN3 "C3'" O41    SING N N 49  
CN3 "C3'" "H3'"  SING N N 50  
CN3 "C3'" "H3'A" SING N N 51  
CN3 O42   C41    DOUB N N 52  
CN3 C41   O41    SING N N 53  
CN3 C41   C42    SING N N 54  
CN3 C42   H42    SING N N 55  
CN3 C42   H42A   SING N N 56  
CN3 C43   C42    SING N N 57  
CN3 C43   H43    SING N N 58  
CN3 C43   H43A   SING N N 59  
CN3 C44   C43    SING N N 60  
CN3 C44   H44    SING N N 61  
CN3 C44   H44A   SING N N 62  
CN3 C45   C44    SING N N 63  
CN3 C45   C46    SING N N 64  
CN3 C45   H45    SING N N 65  
CN3 C45   H45A   SING N N 66  
CN3 C46   H46    SING N N 67  
CN3 C46   H46A   SING N N 68  
CN3 C47   C46    SING N N 69  
CN3 C47   C48    SING N N 70  
CN3 C47   H47    SING N N 71  
CN3 C47   H47A   SING N N 72  
CN3 C48   C49    SING N N 73  
CN3 C48   H48    SING N N 74  
CN3 C48   H48A   SING N N 75  
CN3 C49   H49    SING N N 76  
CN3 C49   H49A   SING N N 77  
CN3 C4A   C49    SING N N 78  
CN3 C4A   C4B    SING N N 79  
CN3 C4A   H4A    SING N N 80  
CN3 C4A   H4AA   SING N N 81  
CN3 C4B   H4B    SING N N 82  
CN3 C4B   H4BA   SING N N 83  
CN3 C4B   H4BB   SING N N 84  
CN3 O51   C51    SING N N 85  
CN3 C51   O52    DOUB N N 86  
CN3 C51   C52    SING N N 87  
CN3 C52   C53    SING N N 88  
CN3 C52   H52    SING N N 89  
CN3 C52   H52A   SING N N 90  
CN3 C53   C54    SING N N 91  
CN3 C53   H53    SING N N 92  
CN3 C53   H53A   SING N N 93  
CN3 C54   H54    SING N N 94  
CN3 C54   H54A   SING N N 95  
CN3 C55   C54    SING N N 96  
CN3 C55   H55    SING N N 97  
CN3 C55   H55A   SING N N 98  
CN3 C56   C55    SING N N 99  
CN3 C56   C57    SING N N 100 
CN3 C56   H56    SING N N 101 
CN3 C56   H56A   SING N N 102 
CN3 C57   H57    SING N N 103 
CN3 C57   H57A   SING N N 104 
CN3 C58   C57    SING N N 105 
CN3 C58   C59    SING N N 106 
CN3 C58   H58    SING N N 107 
CN3 C58   H58A   SING N N 108 
CN3 C59   H59    SING N N 109 
CN3 C59   H59A   SING N N 110 
CN3 C59   H59B   SING N N 111 
CN3 CA    HA     SING N N 112 
CN3 CA    HAA    SING N N 113 
CN3 CB    CA     SING N N 114 
CN3 CB    OA     SING N N 115 
CN3 CB    HB     SING N N 116 
CN3 OA    HOA    SING N N 117 
CN3 CC    CB     SING N N 118 
CN3 CC    HC     SING N N 119 
CN3 CC    HCA    SING N N 120 
CN3 C32   H67    SING N N 121 
CN3 C33   H68    SING N N 122 
# 
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 
CN3 SMILES           ACDLabs              10.04 O=C(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(OC(=O)CCC)COC(=O)CC)O)COC(=O)CCCCCCCCCC)CCCCCCCC 
CN3 InChI            InChI                1.02b 
InChI=1/C36H68O17P2/c1-5-9-11-13-15-16-18-19-22-34(39)47-27-32(53-36(41)23-20-17-14-12-10-6-2)29-51-55(44,45)49-25-30(37)24-48-54(42,43)50-28-31(26-46-33(38)8-4)52-35(40)21-7-3/h30-32,37H,5-29H2,1-4H3,(H,42,43)(H,44,45)/t30-,31-,32-/m1/s1/f/h42,44H 
CN3 InChIKey         InChI                1.02b FMNZIMGRZPIVKW-SXMKIGIRDD 
CN3 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CC)OC(=O)CCC)OC(=O)CCCCCCCC 
CN3 SMILES           CACTVS               3.341 CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC(=O)CC)OC(=O)CCC)OC(=O)CCCCCCCC 
CN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC)O)OC(=O)CCCCCCCC 
CN3 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CC)OC(=O)CCC)O)OC(=O)CCCCCCCC 
# 
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 
CN3 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate"     
CN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-nonanoyloxy-propyl] undecanoate" 
# 
