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                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       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  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"  
CN3  InChI             InChI                 1.03   "InChI=1S/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"  
CN3  InChIKey          InChI                 1.03   FMNZIMGRZPIVKW-XWHIBYANSA-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
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CN3  "Create component"   2008-04-30  RCSB  
CN3  "Modify descriptor"  2011-06-04  RCSB  
CN3  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CN3
_pdbx_chem_comp_synonyms.name        CARDIOLIPIN
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
