data_AKY
#

_chem_comp.id                                   AKY
_chem_comp.name                                 
;METHYL
(2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5-OXOTETRAHYDRO-2H
-PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOSYL}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4,6,11-HEXAHYDROTETRACENE-1-C
ARBOXYLATE
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C42 H53 N O15"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "ACLACINOMYCIN Y"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-10-20
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       811.868
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AKY
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2IPI
_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
AKY  O15   O15   O  0  1  N  N  N  26.057  205.708  18.898    4.605    5.882   3.035  O15   AKY    1  
AKY  C42   C42   C  0  1  N  N  N  25.657  204.550  19.053    4.516    4.750   2.563  C42   AKY    2  
AKY  C40   C40   C  0  1  N  N  N  26.315  203.395  18.290    5.255    4.356   1.308  C40   AKY    3  
AKY  C38   C38   C  0  1  N  N  N  25.564  202.091  18.342    4.379    3.508   0.394  C38   AKY    4  
AKY  C39   C39   C  0  1  N  N  S  24.490  204.270  20.003    3.719    3.653   3.254  C39   AKY    5  
AKY  C41   C41   C  0  1  N  N  N  24.579  205.122  21.267    4.322    3.337   4.611  C41   AKY    6  
AKY  O14   O14   O  0  1  N  N  N  24.601  202.895  20.401    3.724    2.460   2.477  O14   AKY    7  
AKY  C37   C37   C  0  1  N  N  S  24.379  202.067  19.280    3.307    2.706   1.137  C37   AKY    8  
AKY  O13   O13   O  0  1  N  N  N  23.993  200.791  19.682    3.091    1.486   0.436  O13   AKY    9  
AKY  C35   C35   C  0  1  N  N  R  23.479  199.947  18.695    2.090    0.691   1.077  C35   AKY   10  
AKY  C34   C34   C  0  1  N  N  R  24.234  198.631  18.640    0.918    0.447   0.118  C34   AKY   11  
AKY  C36   C36   C  0  1  N  N  N  25.745  198.711  18.447    0.346    1.745  -0.441  C36   AKY   12  
AKY  O11   O11   O  0  1  N  N  N  23.811  197.689  19.578    1.341   -0.348  -0.998  O11   AKY   13  
AKY  C33   C33   C  0  1  N  N  R  21.961  199.771  18.829    2.691   -0.644   1.518  C33   AKY   14  
AKY  O12   O12   O  0  1  N  N  N  21.349  200.953  19.354    3.850   -0.412   2.310  O12   AKY   15  
AKY  C32   C32   C  0  1  N  N  N  21.549  198.566  19.678    3.040   -1.514   0.311  C32   AKY   16  
AKY  C31   C31   C  0  1  N  N  R  22.454  197.378  19.404    1.848   -1.635  -0.637  C31   AKY   17  
AKY  O7    O7    O  0  1  N  N  N  17.413  193.880  17.089   -3.370   -4.116  -0.710  O7    AKY   18  
AKY  C7    C7    C  0  1  N  N  S  17.382  192.523  17.537   -4.726   -3.677  -0.610  C7    AKY   19  
AKY  C8    C8    C  0  1  N  N  N  16.949  192.467  18.950   -4.903   -2.529  -1.602  C8    AKY   20  
AKY  C9    C9    C  0  1  N  N  R  15.447  192.544  19.050   -6.368   -2.107  -1.756  C9    AKY   21  
AKY  O9    O9    O  0  1  N  N  N  15.065  193.647  18.303   -6.378   -1.067  -2.744  O9    AKY   22  
AKY  C13   C13   C  0  1  N  N  N  15.071  192.613  20.485   -6.910   -1.510  -0.449  C13   AKY   23  
AKY  C14   C14   C  0  1  N  N  N  15.761  193.888  20.992   -6.134   -0.277  -0.069  C14   AKY   24  
AKY  C20   C20   C  0  1  Y  N  N  16.427  191.814  16.633   -5.698   -4.812  -0.848  C20   AKY   25  
AKY  C19   C19   C  0  1  Y  N  N  15.195  191.298  17.038   -6.860   -4.639  -1.626  C19   AKY   26  
AKY  C10   C10   C  0  1  N  N  R  14.900  191.276  18.519   -7.180   -3.312  -2.297  C10   AKY   27  
AKY  C11   C11   C  0  1  Y  N  N  14.370  190.634  16.133   -7.704   -5.747  -1.840  C11   AKY   28  
AKY  C18   C18   C  0  1  Y  N  N  14.771  190.463  14.808   -7.440   -6.986  -1.243  C18   AKY   29  
AKY  C17   C17   C  0  1  Y  N  N  16.006  190.968  14.385   -6.321   -7.137  -0.432  C17   AKY   30  
AKY  C6    C6    C  0  1  Y  N  N  16.805  191.640  15.302   -5.456   -6.056  -0.235  C6    AKY   31  
AKY  O6    O6    O  0  1  N  N  N  18.002  192.135  14.927   -4.344   -6.174   0.556  O6    AKY   32  
AKY  C12   C12   C  0  1  N  N  N  13.945  189.740  13.920   -8.357   -8.121  -1.477  C12   AKY   33  
AKY  O3    O3    O  0  1  N  N  N  12.834  189.291  14.275   -9.341   -7.988  -2.194  O3    AKY   34  
AKY  C15   C15   C  0  1  Y  N  N  14.393  189.512  12.596   -8.070   -9.418  -0.831  C15   AKY   35  
AKY  C1    C1    C  0  1  Y  N  N  13.611  188.740  11.736   -8.932  -10.501  -1.041  C1    AKY   36  
AKY  C2    C2    C  0  1  Y  N  N  14.027  188.444  10.438   -8.669  -11.729  -0.433  C2    AKY   37  
AKY  C3    C3    C  0  1  Y  N  N  15.254  188.951  10.008   -7.550  -11.879   0.383  C3    AKY   38  
AKY  C16   C16   C  0  1  Y  N  N  15.640  190.016  12.166   -6.949   -9.569  -0.013  C16   AKY   39  
AKY  C5    C5    C  0  1  N  N  N  16.452  190.747  13.061   -6.032   -8.433   0.216  C5    AKY   40  
AKY  O5    O5    O  0  1  N  N  N  17.586  191.186  12.792   -5.048   -8.565   0.933  O5    AKY   41  
AKY  C4    C4    C  0  1  Y  N  N  16.045  189.723  10.855   -6.689  -10.802   0.595  C4    AKY   42  
AKY  O4    O4    O  0  1  N  N  N  17.238  190.168  10.378   -5.614  -11.021   1.405  O4    AKY   43  
AKY  O18   O18   O  0  1  N  N  N  22.079  196.761  18.164    0.852   -2.465  -0.047  O18   AKY   44  
AKY  C45   C45   C  0  1  N  N  S  18.757  194.366  17.000   -2.521   -3.374   0.158  C45   AKY   45  
AKY  C43   C43   C  0  1  N  N  N  15.627  190.059  19.087   -8.651   -2.995  -2.260  C43   AKY   46  
AKY  O16   O16   O  0  1  N  N  N  16.717  189.696  18.645   -9.484   -3.677  -1.677  O16   AKY   47  
AKY  O17   O17   O  0  1  N  N  N  15.067  189.315  20.083   -8.890   -1.853  -2.965  O17   AKY   48  
AKY  C44   C44   C  0  1  N  N  N  14.819  188.001  19.567  -10.257   -1.433  -3.011  C44   AKY   49  
AKY  O19   O19   O  0  1  N  N  N  19.615  194.079  18.099   -2.031   -2.169  -0.431  O19   AKY   50  
AKY  C47   C47   C  0  1  N  N  S  20.119  196.470  16.772   -0.368   -4.526  -0.456  C47   AKY   51  
AKY  N11   N11   N  0  1  N  N  N  20.973  196.644  15.584    0.752   -5.313   0.060  N11   AKY   52  
AKY  C52   C52   C  0  1  N  N  N  21.015  197.908  14.931    1.728   -5.561  -0.999  C52   AKY   53  
AKY  C51   C51   C  0  1  N  N  N  22.183  195.896  15.509    0.270   -6.572   0.622  C51   AKY   54  
AKY  C46   C46   C  0  1  N  N  N  18.726  195.860  16.682   -1.386   -4.268   0.657  C46   AKY   55  
AKY  C48   C48   C  0  1  N  N  S  20.737  196.245  18.151    0.121   -3.194  -1.039  C48   AKY   56  
AKY  C49   C49   C  0  1  N  N  R  20.805  194.762  18.476   -1.052   -2.304  -1.470  C49   AKY   57  
AKY  C50   C50   C  0  1  N  N  N  21.143  194.414  19.935   -1.689   -2.741  -2.787  C50   AKY   58  
AKY  H141  1H14  H  0  0  N  N  N  15.926  193.810  22.077   -5.073   -0.498   0.086  H141  AKY   59  
AKY  H142  2H14  H  0  0  N  N  N  16.728  194.009  20.482   -6.206    0.499  -0.838  H142  AKY   60  
AKY  H143  3H14  H  0  0  N  N  N  15.123  194.759  20.780   -6.540    0.127   0.864  H143  AKY   61  
AKY  H131  1H13  H  0  0  N  N  N  13.980  192.673  20.610   -6.827   -2.275   0.314  H131  AKY   62  
AKY  H132  2H13  H  0  0  N  N  N  15.381  191.717  21.044   -7.956   -1.281  -0.609  H132  AKY   63  
AKY  HO9   HO9   H  0  1  N  N  N  14.978  194.402  18.874   -7.094   -0.467  -2.493  HO9   AKY   64  
AKY  H81   1H8   H  0  1  N  N  N  17.291  191.520  19.393   -4.284   -1.675  -1.295  H81   AKY   65  
AKY  H82   2H8   H  0  1  N  N  N  17.384  193.322  19.488   -4.494   -2.813  -2.583  H82   AKY   66  
AKY  H7    H7    H  0  1  N  N  N  18.373  192.047  17.497   -4.875   -3.309   0.412  H7    AKY   67  
AKY  H45   H45   H  0  1  N  N  N  19.222  193.796  16.183   -3.139   -3.079   1.012  H45   AKY   68  
AKY  H461  1H46  H  0  0  N  N  N  18.341  195.999  15.661   -1.790   -5.221   1.021  H461  AKY   69  
AKY  H462  2H46  H  0  0  N  N  N  18.077  196.360  17.416   -0.890   -3.772   1.502  H462  AKY   70  
AKY  H47   H47   H  0  1  N  N  N  19.944  197.552  16.678   -0.846   -5.109  -1.252  H47   AKY   71  
AKY  H48   H48   H  0  1  N  N  N  20.110  196.759  18.894    0.802   -3.362  -1.880  H48   AKY   72  
AKY  H31   H31   H  0  1  N  N  N  22.305  196.598  20.165    2.168   -2.129  -1.559  H31   AKY   73  
AKY  H321  1H32  H  0  0  N  N  N  21.623  198.835  20.742    3.889   -1.064  -0.218  H321  AKY   74  
AKY  H322  2H32  H  0  0  N  N  N  20.516  198.290  19.421    3.369   -2.501   0.656  H322  AKY   75  
AKY  H33   H33   H  0  1  N  N  N  21.602  199.583  17.806    1.969   -1.174   2.150  H33   AKY   76  
AKY  H12   H12   H  0  1  N  N  N  21.213  200.851  20.289    3.603    0.248   2.977  H12   AKY   77  
AKY  H35   H35   H  0  1  N  N  N  23.639  200.432  17.721    1.760    1.260   1.953  H35   AKY   78  
AKY  H37   H37   H  0  1  N  N  N  23.537  202.465  18.694    2.352    3.245   1.144  H37   AKY   79  
AKY  H381  1H38  H  0  0  N  N  N  25.190  201.882  17.329    3.882    4.145  -0.348  H381  AKY   80  
AKY  H382  2H38  H  0  0  N  N  N  26.274  201.342  18.722    5.025    2.842  -0.192  H382  AKY   81  
AKY  H401  1H40  H  0  0  N  N  N  26.394  203.694  17.234    5.599    5.252   0.781  H401  AKY   82  
AKY  H402  2H40  H  0  0  N  N  N  27.286  203.215  18.775    6.140    3.788   1.618  H402  AKY   83  
AKY  H39   H39   H  0  1  N  N  N  23.543  204.499  19.492    2.685    3.995   3.376  H39   AKY   84  
AKY  H411  1H41  H  0  0  N  N  N  24.600  204.467  22.151    4.186    4.177   5.298  H411  AKY   85  
AKY  H412  2H41  H  0  0  N  N  N  25.497  205.727  21.237    3.845    2.454   5.048  H412  AKY   86  
AKY  H413  3H41  H  0  0  N  N  N  23.704  205.786  21.324    5.394    3.138   4.518  H413  AKY   87  
AKY  H34   H34   H  0  1  N  N  N  23.917  198.224  17.669    0.109   -0.081   0.638  H34   AKY   88  
AKY  H361  1H36  H  0  0  N  N  N  25.977  198.730  17.372    0.828    2.002  -1.389  H361  AKY   89  
AKY  H362  2H36  H  0  0  N  N  N  26.127  199.627  18.921   -0.730    1.647  -0.617  H362  AKY   90  
AKY  H363  3H36  H  0  0  N  N  N  26.220  197.833  18.909    0.506    2.570   0.261  H363  AKY   91  
AKY  H49   H49   H  0  1  N  N  N  21.656  194.415  17.871   -0.671   -1.288  -1.632  H49   AKY   92  
AKY  H501  1H50  H  0  0  N  N  N  21.224  193.322  20.043   -2.048   -3.772  -2.716  H501  AKY   93  
AKY  H502  2H50  H  0  0  N  N  N  22.100  194.881  20.211   -2.538   -2.097  -3.036  H502  AKY   94  
AKY  H503  3H50  H  0  0  N  N  N  20.347  194.790  20.595   -0.962   -2.685  -3.602  H503  AKY   95  
AKY  H521  1H52  H  0  0  N  N  N  21.026  198.710  15.684    2.653   -5.018  -0.792  H521  AKY   96  
AKY  H522  2H52  H  0  0  N  N  N  21.924  197.972  14.314    1.332   -5.229  -1.963  H522  AKY   97  
AKY  H523  3H52  H  0  0  N  N  N  20.128  198.019  14.290    1.953   -6.629  -1.062  H523  AKY   98  
AKY  H511  1H51  H  0  0  N  N  N  22.431  195.703  14.455    0.981   -6.950   1.362  H511  AKY   99  
AKY  H512  2H51  H  0  0  N  N  N  22.997  196.468  15.978    0.155   -7.319  -0.168  H512  AKY  100  
AKY  H513  3H51  H  0  0  N  N  N  22.055  194.939  16.036   -0.698   -6.424   1.108  H513  AKY  101  
AKY  HO6   HO6   H  0  1  N  N  N  18.016  192.251  13.984   -3.546   -6.109   0.013  HO6   AKY  102  
AKY  HO4   HO4   H  0  1  N  N  N  17.184  190.272   9.435   -4.795  -11.004   0.885  HO4   AKY  103  
AKY  H3    H3    H  0  1  N  N  N  15.595  188.742   9.005   -7.344  -12.834   0.857  H3    AKY  104  
AKY  H2    H2    H  0  1  N  N  N  13.416  187.839   9.784   -9.338  -12.569  -0.596  H2    AKY  105  
AKY  H1    H1    H  0  1  N  N  N  12.661  188.363  12.084   -9.812  -10.409  -1.672  H1    AKY  106  
AKY  H11   H11   H  0  1  N  N  N  13.415  190.250  16.459   -8.576   -5.633  -2.480  H11   AKY  107  
AKY  H10   H10   H  0  1  N  N  N  13.833  191.199  18.775   -6.943   -3.436  -3.364  H10   AKY  108  
AKY  H441  1H44  H  0  0  N  N  N  14.755  188.043  18.470  -10.385   -0.691  -3.803  H441  AKY  109  
AKY  H442  2H44  H  0  0  N  N  N  15.640  187.331  19.861  -10.541   -1.005  -2.047  H442  AKY  110  
AKY  H443  3H44  H  0  0  N  N  N  13.871  187.620  19.974  -10.888   -2.300  -3.223  H443  AKY  111  
#   #
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
AKY  O15  C42   DOUB  N  N    1  
AKY  C42  C40   SING  N  N    2  
AKY  C42  C39   SING  N  N    3  
AKY  C40  C38   SING  N  N    4  
AKY  C40  H401  SING  N  N    5  
AKY  C40  H402  SING  N  N    6  
AKY  C38  C37   SING  N  N    7  
AKY  C38  H381  SING  N  N    8  
AKY  C38  H382  SING  N  N    9  
AKY  C39  C41   SING  N  N   10  
AKY  C39  O14   SING  N  N   11  
AKY  C39  H39   SING  N  N   12  
AKY  C41  H411  SING  N  N   13  
AKY  C41  H412  SING  N  N   14  
AKY  C41  H413  SING  N  N   15  
AKY  O14  C37   SING  N  N   16  
AKY  C37  O13   SING  N  N   17  
AKY  C37  H37   SING  N  N   18  
AKY  O13  C35   SING  N  N   19  
AKY  C35  C33   SING  N  N   20  
AKY  C35  C34   SING  N  N   21  
AKY  C35  H35   SING  N  N   22  
AKY  C34  C36   SING  N  N   23  
AKY  C34  O11   SING  N  N   24  
AKY  C34  H34   SING  N  N   25  
AKY  C36  H361  SING  N  N   26  
AKY  C36  H362  SING  N  N   27  
AKY  C36  H363  SING  N  N   28  
AKY  O11  C31   SING  N  N   29  
AKY  C33  C32   SING  N  N   30  
AKY  C33  O12   SING  N  N   31  
AKY  C33  H33   SING  N  N   32  
AKY  O12  H12   SING  N  N   33  
AKY  C32  C31   SING  N  N   34  
AKY  C32  H321  SING  N  N   35  
AKY  C32  H322  SING  N  N   36  
AKY  C31  O18   SING  N  N   37  
AKY  C31  H31   SING  N  N   38  
AKY  O7   C7    SING  N  N   39  
AKY  O7   C45   SING  N  N   40  
AKY  C7   C8    SING  N  N   41  
AKY  C7   C20   SING  N  N   42  
AKY  C7   H7    SING  N  N   43  
AKY  C8   C9    SING  N  N   44  
AKY  C8   H81   SING  N  N   45  
AKY  C8   H82   SING  N  N   46  
AKY  C9   C13   SING  N  N   47  
AKY  C9   O9    SING  N  N   48  
AKY  C9   C10   SING  N  N   49  
AKY  O9   HO9   SING  N  N   50  
AKY  C13  C14   SING  N  N   51  
AKY  C13  H131  SING  N  N   52  
AKY  C13  H132  SING  N  N   53  
AKY  C14  H141  SING  N  N   54  
AKY  C14  H142  SING  N  N   55  
AKY  C14  H143  SING  N  N   56  
AKY  C20  C6    DOUB  Y  N   57  
AKY  C20  C19   SING  Y  N   58  
AKY  C19  C11   DOUB  Y  N   59  
AKY  C19  C10   SING  N  N   60  
AKY  C10  C43   SING  N  N   61  
AKY  C10  H10   SING  N  N   62  
AKY  C11  C18   SING  Y  N   63  
AKY  C11  H11   SING  N  N   64  
AKY  C18  C12   SING  N  N   65  
AKY  C18  C17   DOUB  Y  N   66  
AKY  C17  C6    SING  Y  N   67  
AKY  C17  C5    SING  N  N   68  
AKY  C6   O6    SING  N  N   69  
AKY  O6   HO6   SING  N  N   70  
AKY  C12  C15   SING  N  N   71  
AKY  C12  O3    DOUB  N  N   72  
AKY  C15  C1    DOUB  Y  N   73  
AKY  C15  C16   SING  Y  N   74  
AKY  C1   C2    SING  Y  N   75  
AKY  C1   H1    SING  N  N   76  
AKY  C2   C3    DOUB  Y  N   77  
AKY  C2   H2    SING  N  N   78  
AKY  C3   C4    SING  Y  N   79  
AKY  C3   H3    SING  N  N   80  
AKY  C16  C5    SING  N  N   81  
AKY  C16  C4    DOUB  Y  N   82  
AKY  C5   O5    DOUB  N  N   83  
AKY  C4   O4    SING  N  N   84  
AKY  O4   HO4   SING  N  N   85  
AKY  O18  C48   SING  N  N   86  
AKY  C45  C46   SING  N  N   87  
AKY  C45  O19   SING  N  N   88  
AKY  C45  H45   SING  N  N   89  
AKY  C43  O16   DOUB  N  N   90  
AKY  C43  O17   SING  N  N   91  
AKY  O17  C44   SING  N  N   92  
AKY  C44  H441  SING  N  N   93  
AKY  C44  H442  SING  N  N   94  
AKY  C44  H443  SING  N  N   95  
AKY  O19  C49   SING  N  N   96  
AKY  C47  C46   SING  N  N   97  
AKY  C47  C48   SING  N  N   98  
AKY  C47  N11   SING  N  N   99  
AKY  C47  H47   SING  N  N  100  
AKY  N11  C52   SING  N  N  101  
AKY  N11  C51   SING  N  N  102  
AKY  C52  H521  SING  N  N  103  
AKY  C52  H522  SING  N  N  104  
AKY  C52  H523  SING  N  N  105  
AKY  C51  H511  SING  N  N  106  
AKY  C51  H512  SING  N  N  107  
AKY  C51  H513  SING  N  N  108  
AKY  C46  H461  SING  N  N  109  
AKY  C46  H462  SING  N  N  110  
AKY  C48  C49   SING  N  N  111  
AKY  C48  H48   SING  N  N  112  
AKY  C49  C50   SING  N  N  113  
AKY  C49  H49   SING  N  N  114  
AKY  C50  H501  SING  N  N  115  
AKY  C50  H502  SING  N  N  116  
AKY  C50  H503  SING  N  N  117  
#   #
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
AKY  SMILES            ACDLabs               10.04  "O=C2c1cc7c(c(O)c1C(=O)c3c2cccc3O)C(OC6OC(C(OC5OC(C(OC4OC(C(=O)CC4)C)C(O)C5)C)C(N(C)C)C6)C)CC(O)(CC)C7C(=O)OC"  
AKY  SMILES_CANONICAL  CACTVS                3.341  "CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC"  
AKY  SMILES            CACTVS                3.341  "CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C[CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4)[CH](C)O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[CH]1C(=O)OC"  
AKY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)O[C@@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O"  
AKY  SMILES            "OpenEye OEToolkits"  1.5.0  "CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O"  
AKY  InChI             InChI                 1.03   "InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19+,20+,24-,27+,28-,29+,30-,31+,35-,39+,40-,42+/m0/s1"  
AKY  InChIKey          InChI                 1.03   USZYSDMBJDPRIF-JAFKFOJZSA-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
AKY  "SYSTEMATIC NAME"  ACDLabs               10.04  "methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-D-lyxo-hexopyranosyl}-3-(dimethylamino)-beta-D-ribo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate"  
AKY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "methyl (1R,2R,4S)-4-[(2R,4S,5S,6R)-4-dimethylamino-5-[(2R,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxo-oxan-2-yl]oxy-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AKY  "Create component"   2006-10-20  RCSB  
AKY  "Modify descriptor"  2011-06-04  RCSB  
AKY  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AKY
_pdbx_chem_comp_synonyms.name        "ACLACINOMYCIN Y"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
