data_CN6
# 
_chem_comp.id                                    CN6 
_chem_comp.name                                  "(2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-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                               "C31 H58 O17 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-30 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        764.730 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CN6 
_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        3CXH 
_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 
CN6 P      P      P 0 1 N N S 3.326  4.268   21.529 -7.476  2.020  -0.061 P      CN6 1   
CN6 O11    O11    O 0 1 N N N 2.723  2.826   21.485 -8.325  0.683  -0.355 O11    CN6 2   
CN6 O12    O12    O 0 1 N N N 2.291  5.354   21.727 -7.755  3.023  -1.113 O12    CN6 3   
CN6 O13    O13    O 0 1 N N N 4.054  4.526   20.148 -5.905  1.668  -0.059 O13    CN6 4   
CN6 O14    O14    O 0 1 N N N 4.168  4.378   22.774 -7.894  2.617  1.374  O14    CN6 5   
CN6 C1     C1     C 0 1 N N N 3.668  2.059   20.911 -9.743  0.684  -0.524 C1     CN6 6   
CN6 C2     C2     C 0 1 N N R 3.465  0.642   20.680 -10.226 -0.744 -0.787 C2     CN6 7   
CN6 C3     C3     C 0 1 N N N 4.501  0.003   21.523 -9.470  -1.326 -1.982 C3     CN6 8   
CN6 O31    O31    O 0 1 N N N 4.374  -1.327  21.330 -8.041  -1.233 -1.743 O31    CN6 9   
CN6 O32    O32    O 0 1 N N N 4.966  -2.759  22.804 -7.699  -2.178 -3.711 O32    CN6 10  
CN6 C31    C31    C 0 1 N N N 5.239  -2.001  22.010 -7.230  -1.704 -2.703 C31    CN6 11  
CN6 C32    C32    C 0 1 N N N 6.702  -1.701  21.632 -5.735  -1.641 -2.524 C32    CN6 12  
CN6 C33    C33    C 0 1 N N N 7.462  -2.818  20.897 -5.049  -2.239 -3.754 C33    CN6 13  
CN6 O21    O21    O 0 1 N N N 2.242  0.180   21.095 -9.980  -1.562 0.387  O21    CN6 14  
CN6 O22    O22    O 0 1 N N N 0.913  0.646   19.254 -11.741 -2.782 -0.154 O22    CN6 15  
CN6 C21    C21    C 0 1 N N N 1.492  -0.145  19.957 -10.825 -2.581 0.608  C21    CN6 16  
CN6 C22    C22    C 0 1 N N N 1.434  -1.659  19.602 -10.632 -3.473 1.807  C22    CN6 17  
CN6 C23    C23    C 0 1 N N N -0.027 -2.231  19.513 -11.723 -4.547 1.825  C23    CN6 18  
CN6 C24    C24    C 0 1 N N N -0.012 -3.771  19.185 -11.527 -5.453 3.042  C24    CN6 19  
CN6 "P'"   "P'"   P 0 1 N N R 9.739  3.202   18.858 0.220   3.186  0.646  "P'"   CN6 20  
CN6 "O1'"  "O1'"  O 0 1 N N N 9.939  1.678   18.645 1.462   2.166  0.545  "O1'"  CN6 21  
CN6 "O2'"  "O2'"  O 0 1 N N N 10.314 3.626   20.169 0.181   3.840  2.117  "O2'"  CN6 22  
CN6 "O3'"  "O3'"  O 0 1 N N N 8.176  3.381   18.816 -1.153  2.388  0.378  "O3'"  CN6 23  
CN6 "O4'"  "O4'"  O 0 1 N N N 10.599 3.925   17.868 0.375   4.254  -0.366 "O4'"  CN6 24  
CN6 "C1'"  "C1'"  C 0 1 N N N 11.167 1.075   18.641 2.824   2.588  0.632  "C1'"  CN6 25  
CN6 "C2'"  "C2'"  C 0 1 N N R 10.989 -0.455  18.418 3.744   1.373  0.498  "C2'"  CN6 26  
CN6 "C3'"  "C3'"  C 0 1 N N N 11.374 -1.053  19.794 5.201   1.838  0.466  "C3'"  CN6 27  
CN6 O41    O41    O 0 1 N N N 11.261 -2.446  19.770 6.067   0.698  0.220  O41    CN6 28  
CN6 O42    O42    O 0 1 N N N 12.419 -2.625  21.732 7.805   2.061  0.311  O42    CN6 29  
CN6 C41    C41    C 0 1 N N N 11.579 -3.012  20.975 7.387   0.937  0.162  C41    CN6 30  
CN6 C42    C42    C 0 1 N N N 10.697 -4.241  21.251 8.348   -0.196 -0.090 C42    CN6 31  
CN6 C43    C43    C 0 1 N N N 10.943 -4.985  22.598 9.779   0.343  -0.108 C43    CN6 32  
CN6 C44    C44    C 0 1 N N N 10.601 -6.490  22.497 10.755  -0.808 -0.364 C44    CN6 33  
CN6 C45    C45    C 0 1 N N N 10.367 -7.180  23.867 12.186  -0.269 -0.382 C45    CN6 34  
CN6 C46    C46    C 0 1 N N N 10.415 -8.701  23.728 13.161  -1.419 -0.638 C46    CN6 35  
CN6 C47    C47    C 0 1 N N N 11.827 -9.214  23.527 14.593  -0.880 -0.656 C47    CN6 36  
CN6 C48    C48    C 0 1 N N N 11.911 -10.700 23.789 15.568  -2.031 -0.911 C48    CN6 37  
CN6 C49    C49    C 0 1 N N N 12.034 -11.501 22.491 17.000  -1.492 -0.930 C49    CN6 38  
CN6 C4A    C4A    C 0 1 N N N 12.603 -12.935 22.724 17.975  -2.643 -1.186 C4A    CN6 39  
CN6 C4B    C4B    C 0 1 N N N 12.440 -13.870 21.494 19.407  -2.103 -1.204 C4B    CN6 40  
CN6 O51    O51    O 0 1 N N N 9.630  -0.859  18.230 3.544   0.487  1.631  O51    CN6 41  
CN6 O52    O52    O 0 1 N N N 9.763  -0.720  15.918 4.075   -1.218 0.329  O52    CN6 42  
CN6 C51    C51    C 0 1 N N N 9.599  -1.364  16.934 3.744   -0.823 1.422  C51    CN6 43  
CN6 C52    C52    C 0 1 N N N 9.341  -2.865  16.849 3.555   -1.804 2.551  C52    CN6 44  
CN6 C53    C53    C 0 1 N N N 10.072 -3.572  15.656 3.843   -3.220 2.050  C53    CN6 45  
CN6 C54    C54    C 0 1 N N N 11.465 -4.108  16.088 3.652   -4.215 3.197  C54    CN6 46  
CN6 CA     CA     C 0 1 N N N 7.349  4.182   18.184 -2.425  3.033  0.296  CA     CN6 47  
CN6 CB     CB     C 0 1 N N R 5.928  3.668   18.747 -3.511  1.988  0.034  CB     CN6 48  
CN6 OA     OA     O 0 1 N N N 4.924  3.158   17.754 -3.303  1.398  -1.251 OA     CN6 49  
CN6 CC     CC     C 0 1 N N N 5.313  4.850   19.633 -4.885  2.661  0.070  CC     CN6 50  
CN6 HO14   HO14   H 0 0 N N N 5.087  4.401   22.534 -7.738  2.012  2.112  HO14   CN6 51  
CN6 H1     H1     H 0 1 N N N 3.841  2.498   19.917 -10.217 1.067  0.380  H1     CN6 52  
CN6 H1A    H1A    H 0 1 N N N 4.474  2.069   21.659 -10.008 1.319  -1.370 H1A    CN6 53  
CN6 H2     H2     H 0 1 N N N 3.519  0.424   19.603 -11.295 -0.732 -1.004 H2     CN6 54  
CN6 H3     H3     H 0 1 N N N 5.504  0.343   21.227 -9.749  -2.371 -2.115 H3     CN6 55  
CN6 H3A    H3A    H 0 1 N N N 4.373  0.267   22.583 -9.724  -0.765 -2.882 H3A    CN6 56  
CN6 H32    H32    H 0 1 N N N 6.694  -0.823  20.970 -5.426  -0.603 -2.405 H32    CN6 57  
CN6 H33    H33    H 0 1 N N N 7.643  -2.515  19.855 -5.357  -3.278 -3.874 H33    CN6 58  
CN6 H33A   H33A   H 0 0 N N N 8.424  -2.998  21.399 -5.333  -1.672 -4.641 H33A   CN6 59  
CN6 H22    H22    H 0 1 N N N 1.916  -1.799  18.623 -9.654  -3.951 1.751  H22    CN6 60  
CN6 H22A   H22A   H 0 0 N N N 1.946  -2.201  20.411 -10.694 -2.877 2.717  H22A   CN6 61  
CN6 H23    H23    H 0 1 N N N -0.531 -2.076  20.479 -12.701 -4.069 1.881  H23    CN6 62  
CN6 H23A   H23A   H 0 0 N N N -0.561 -1.706  18.707 -11.661 -5.143 0.914  H23A   CN6 63  
CN6 H24    H24    H 0 1 N N N -0.009 -3.914  18.094 -11.589 -4.857 3.952  H24    CN6 64  
CN6 H24A   H24A   H 0 0 N N N 0.890  -4.229  19.618 -12.304 -6.217 3.054  H24A   CN6 65  
CN6 H24B   H24B   H 0 0 N N N -0.907 -4.246  19.614 -10.549 -5.930 2.986  H24B   CN6 66  
CN6 "HO2'" "HO2'" H 0 0 N N N 11.256 3.716   20.088 0.081   3.197  2.831  "HO2'" CN6 67  
CN6 "H1'"  "H1'"  H 0 1 N N N 11.780 1.496   17.830 3.037   3.295  -0.170 "H1'"  CN6 68  
CN6 "H1'A" "H1'A" H 0 0 N N N 11.666 1.251   19.605 2.995   3.069  1.595  "H1'A" CN6 69  
CN6 "H2'"  "H2'"  H 0 1 N N N 11.566 -0.764  17.534 3.512   0.841  -0.425 "H2'"  CN6 70  
CN6 "H3'"  "H3'"  H 0 1 N N N 12.413 -0.779  20.028 5.331   2.571  -0.330 "H3'"  CN6 71  
CN6 "H3'A" "H3'A" H 0 0 N N N 10.693 -0.653  20.560 5.460   2.291  1.423  "H3'A" CN6 72  
CN6 H42    H42    H 0 1 N N N 9.652  -3.897  21.256 8.249   -0.938 0.702  H42    CN6 73  
CN6 H42A   H42A   H 0 0 N N N 10.947 -4.967  20.463 8.121   -0.658 -1.051 H42A   CN6 74  
CN6 H43    H43    H 0 1 N N N 12.004 -4.883  22.868 9.878   1.085  -0.901 H43    CN6 75  
CN6 H43A   H43A   H 0 0 N N N 10.290 -4.536  23.361 10.006  0.805  0.853  H43A   CN6 76  
CN6 H44    H44    H 0 1 N N N 9.679  -6.589  21.905 10.656  -1.550 0.429  H44    CN6 77  
CN6 H44A   H44A   H 0 0 N N N 11.468 -6.984  22.034 10.528  -1.270 -1.324 H44A   CN6 78  
CN6 H45    H45    H 0 1 N N N 11.152 -6.860  24.568 12.285  0.474  -1.174 H45    CN6 79  
CN6 H45A   H45A   H 0 0 N N N 9.373  -6.892  24.241 12.413  0.193  0.579  H45A   CN6 80  
CN6 H46    H46    H 0 1 N N N 10.007 -9.150  24.646 13.063  -2.162 0.155  H46    CN6 81  
CN6 H46A   H46A   H 0 0 N N N 9.824  -8.979  22.843 12.935  -1.882 -1.599 H46A   CN6 82  
CN6 H47    H47    H 0 1 N N N 12.133 -9.017  22.489 14.691  -0.138 -1.449 H47    CN6 83  
CN6 H47A   H47A   H 0 0 N N N 12.491 -8.696  24.235 14.820  -0.418 0.305  H47A   CN6 84  
CN6 H48    H48    H 0 1 N N N 12.796 -10.899 24.411 15.470  -2.773 -0.119 H48    CN6 85  
CN6 H48A   H48A   H 0 0 N N N 10.986 -11.011 24.297 15.342  -2.493 -1.872 H48A   CN6 86  
CN6 H49    H49    H 0 1 N N N 11.034 -11.592 22.042 17.098  -0.750 -1.722 H49    CN6 87  
CN6 H49A   H49A   H 0 0 N N N 12.733 -10.966 21.832 17.227  -1.030 0.031  H49A   CN6 88  
CN6 H4A    H4A    H 0 1 N N N 13.676 -12.846 22.948 17.877  -3.385 -0.393 H4A    CN6 89  
CN6 H4AA   H4AA   H 0 0 N N N 12.034 -13.382 23.553 17.749  -3.105 -2.146 H4AA   CN6 90  
CN6 H4B    H4B    H 0 1 N N N 12.401 -13.266 20.576 19.505  -1.361 -1.996 H4B    CN6 91  
CN6 H4BA   H4BA   H 0 0 N N N 13.295 -14.560 21.443 19.634  -1.641 -0.243 H4BA   CN6 92  
CN6 H4BB   H4BB   H 0 0 N N N 11.508 -14.446 21.593 20.102  -2.923 -1.386 H4BB   CN6 93  
CN6 H52    H52    H 0 1 N N N 9.695  -3.324  17.784 4.239   -1.559 3.363  H52    CN6 94  
CN6 H52A   H52A   H 0 0 N N N 8.261  -2.996  16.686 2.528   -1.748 2.912  H52A   CN6 95  
CN6 H53    H53    H 0 1 N N N 9.457  -4.416  15.311 3.159   -3.465 1.238  H53    CN6 96  
CN6 H53A   H53A   H 0 0 N N N 10.215 -2.837  14.850 4.870   -3.276 1.689  H53A   CN6 97  
CN6 H54    H54    H 0 1 N N N 12.101 -4.235  15.200 4.336   -3.970 4.009  H54    CN6 98  
CN6 H54A   H54A   H 0 0 N N N 11.936 -3.391  16.777 2.625   -4.160 3.558  H54A   CN6 99  
CN6 H54B   H54B   H 0 0 N N N 11.344 -5.078  16.593 3.857   -5.225 2.840  H54B   CN6 100 
CN6 HA     HA     H 0 1 N N N 7.533  5.241   18.416 -2.633  3.546  1.235  HA     CN6 101 
CN6 HAA    HAA    H 0 1 N N N 7.438  4.146   17.088 -2.413  3.758  -0.519 HAA    CN6 102 
CN6 HB     HB     H 0 1 N N N 6.146  2.758   19.326 -3.465  1.215  0.801  HB     CN6 103 
CN6 HOA    HOA    H 0 1 N N N 4.082  3.050   18.181 -3.332  2.029  -1.983 HOA    CN6 104 
CN6 HC     HC     H 0 1 N N N 5.994  5.048   20.473 -4.964  3.371  -0.753 HC     CN6 105 
CN6 HCA    HCA    H 0 1 N N N 5.197  5.733   18.987 -5.008  3.187  1.016  HCA    CN6 106 
CN6 H57    H57    H 0 1 N N N 7.231  -1.561  22.586 -5.451  -2.209 -1.638 H57    CN6 107 
CN6 H58    H58    H 0 1 N N N 6.862  -3.740  20.911 -3.967  -2.194 -3.625 H58    CN6 108 
# 
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 
CN6 P     O12    DOUB N N 1   
CN6 P     O14    SING N N 2   
CN6 O11   P      SING N N 3   
CN6 O13   P      SING N N 4   
CN6 O14   HO14   SING N N 5   
CN6 C1    O11    SING N N 6   
CN6 C1    H1     SING N N 7   
CN6 C1    H1A    SING N N 8   
CN6 C2    C1     SING N N 9   
CN6 C2    O21    SING N N 10  
CN6 C2    C3     SING N N 11  
CN6 C2    H2     SING N N 12  
CN6 C3    H3     SING N N 13  
CN6 C3    H3A    SING N N 14  
CN6 O31   C3     SING N N 15  
CN6 O31   C31    SING N N 16  
CN6 C31   O32    DOUB N N 17  
CN6 C32   C31    SING N N 18  
CN6 C32   H32    SING N N 19  
CN6 C33   C32    SING N N 20  
CN6 C33   H33    SING N N 21  
CN6 C33   H33A   SING N N 22  
CN6 O22   C21    DOUB N N 23  
CN6 C21   O21    SING N N 24  
CN6 C22   C21    SING N N 25  
CN6 C22   H22    SING N N 26  
CN6 C22   H22A   SING N N 27  
CN6 C23   C22    SING N N 28  
CN6 C23   H23    SING N N 29  
CN6 C23   H23A   SING N N 30  
CN6 C24   C23    SING N N 31  
CN6 C24   H24    SING N N 32  
CN6 C24   H24A   SING N N 33  
CN6 C24   H24B   SING N N 34  
CN6 "P'"  "O2'"  SING N N 35  
CN6 "O1'" "P'"   SING N N 36  
CN6 "O2'" "HO2'" SING N N 37  
CN6 "O3'" "P'"   SING N N 38  
CN6 "O4'" "P'"   DOUB N N 39  
CN6 "C1'" "O1'"  SING N N 40  
CN6 "C1'" "H1'"  SING N N 41  
CN6 "C1'" "H1'A" SING N N 42  
CN6 "C2'" "C1'"  SING N N 43  
CN6 "C2'" "C3'"  SING N N 44  
CN6 "C2'" "H2'"  SING N N 45  
CN6 "C3'" "H3'"  SING N N 46  
CN6 "C3'" "H3'A" SING N N 47  
CN6 O41   "C3'"  SING N N 48  
CN6 O41   C41    SING N N 49  
CN6 C41   O42    DOUB N N 50  
CN6 C41   C42    SING N N 51  
CN6 C42   C43    SING N N 52  
CN6 C42   H42    SING N N 53  
CN6 C42   H42A   SING N N 54  
CN6 C43   H43    SING N N 55  
CN6 C43   H43A   SING N N 56  
CN6 C44   C43    SING N N 57  
CN6 C44   C45    SING N N 58  
CN6 C44   H44    SING N N 59  
CN6 C44   H44A   SING N N 60  
CN6 C45   H45    SING N N 61  
CN6 C45   H45A   SING N N 62  
CN6 C46   C45    SING N N 63  
CN6 C46   H46    SING N N 64  
CN6 C46   H46A   SING N N 65  
CN6 C47   C46    SING N N 66  
CN6 C47   C48    SING N N 67  
CN6 C47   H47    SING N N 68  
CN6 C47   H47A   SING N N 69  
CN6 C48   H48    SING N N 70  
CN6 C48   H48A   SING N N 71  
CN6 C49   C48    SING N N 72  
CN6 C49   C4A    SING N N 73  
CN6 C49   H49    SING N N 74  
CN6 C49   H49A   SING N N 75  
CN6 C4A   H4A    SING N N 76  
CN6 C4A   H4AA   SING N N 77  
CN6 C4B   C4A    SING N N 78  
CN6 C4B   H4B    SING N N 79  
CN6 C4B   H4BA   SING N N 80  
CN6 C4B   H4BB   SING N N 81  
CN6 O51   "C2'"  SING N N 82  
CN6 O52   C51    DOUB N N 83  
CN6 C51   O51    SING N N 84  
CN6 C52   C51    SING N N 85  
CN6 C52   H52    SING N N 86  
CN6 C52   H52A   SING N N 87  
CN6 C53   C52    SING N N 88  
CN6 C53   C54    SING N N 89  
CN6 C53   H53    SING N N 90  
CN6 C53   H53A   SING N N 91  
CN6 C54   H54    SING N N 92  
CN6 C54   H54A   SING N N 93  
CN6 C54   H54B   SING N N 94  
CN6 CA    "O3'"  SING N N 95  
CN6 CA    CB     SING N N 96  
CN6 CA    HA     SING N N 97  
CN6 CA    HAA    SING N N 98  
CN6 CB    CC     SING N N 99  
CN6 CB    HB     SING N N 100 
CN6 OA    CB     SING N N 101 
CN6 OA    HOA    SING N N 102 
CN6 CC    O13    SING N N 103 
CN6 CC    HC     SING N N 104 
CN6 CC    HCA    SING N N 105 
CN6 C32   H57    SING N N 106 
CN6 C33   H58    SING N N 107 
# 
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 
CN6 SMILES           ACDLabs              10.04 "O=C(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(OC(=O)CCC)COC(=O)CCCCCCCCCC)O)COC(=O)CC)CCC" 
CN6 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)CCC" 
CN6 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)CCC" 
CN6 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)CCC" 
CN6 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)CCC" 
CN6 InChI            InChI                1.03  
"InChI=1S/C31H58O17P2/c1-5-9-10-11-12-13-14-15-18-29(34)42-22-27(48-31(36)17-7-3)24-46-50(39,40)44-20-25(32)19-43-49(37,38)45-23-26(21-41-28(33)8-4)47-30(35)16-6-2/h25-27,32H,5-24H2,1-4H3,(H,37,38)(H,39,40)/t25-,26-,27-/m1/s1" 
CN6 InChIKey         InChI                1.03  OCYQEYZGHKBQOW-ZONZVBGPSA-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 
CN6 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate"     
CN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propyl] undecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CN6 "Create component"  2008-04-30 RCSB 
CN6 "Modify descriptor" 2011-06-04 RCSB 
# 
