data_AKA
#

_chem_comp.id                                   AKA
_chem_comp.name                                 "10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C40 H51 N O13"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5-OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOXY]-6-METH
YL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-08-18
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       753.832
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AKA
_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       1Q0Z
_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
AKA  O15     O15   O  0  1  N  N  N  22.144   5.437  12.165  -12.213   0.240  -1.028  O15     AKA    1  
AKA  C42     C42   C  0  1  N  N  N  22.387   6.029  13.216  -11.180  -0.290  -0.695  C42     AKA    2  
AKA  C40     C40   C  0  1  N  N  N  21.892   5.530  14.550  -11.145  -1.305   0.431  C40     AKA    3  
AKA  C38     C38   C  0  1  N  N  N  20.525   6.280  14.437   -9.949  -0.956   1.329  C38     AKA    4  
AKA  C39     C39   C  0  1  N  N  R  22.816   7.472  13.168   -9.874   0.036  -1.387  C39     AKA    5  
AKA  C41     C41   C  0  1  N  N  N  23.571   7.865  11.886  -10.080   1.212  -2.343  C41     AKA    6  
AKA  O14     O14   O  0  1  N  N  N  21.545   8.143  13.071   -8.904   0.385  -0.397  O14     AKA    7  
AKA  C37     C37   C  0  1  N  N  R  20.734   7.834  14.244   -8.716  -0.750   0.445  C37     AKA    8  
AKA  O13     O13   O  0  1  N  N  N  19.478   8.593  14.223   -7.570  -0.542   1.272  O13     AKA    9  
AKA  C35     C35   C  0  1  N  N  R  18.969   9.089  12.953   -6.430  -0.564   0.411  C35     AKA   10  
AKA  C34     C34   C  0  1  N  N  S  18.075   8.023  12.243   -5.405   0.468   0.887  C34     AKA   11  
AKA  C36     C36   C  0  1  N  N  N  18.854   6.835  11.662   -6.046   1.858   0.887  C36     AKA   12  
AKA  O11     O11   O  0  1  N  N  N  17.324   8.803  11.298   -4.278   0.467   0.013  O11     AKA   13  
AKA  C33     C33   C  0  1  N  N  S  18.179  10.383  13.322   -5.788  -1.956   0.446  C33     AKA   14  
AKA  O12     O12   O  0  1  N  N  N  19.019  11.528  13.529   -6.678  -2.912  -0.136  O12     AKA   15  
AKA  C32     C32   C  0  1  N  N  N  17.232  10.849  12.236   -4.482  -1.915  -0.356  C32     AKA   16  
AKA  C31     C31   C  0  1  N  N  R  16.589   9.648  11.583   -3.606  -0.780   0.178  C31     AKA   17  
AKA  "O4'"   O4*   O  0  1  N  N  N  15.210   9.594  11.186   -2.372  -0.753  -0.542  "O4'"   AKA   18  
AKA  "C4'"   C4*   C  0  1  N  N  S  14.566  10.891  11.206   -1.516   0.168   0.137  "C4'"   AKA   19  
AKA  "C5'"   C5*   C  0  1  N  N  S  13.289  10.720  12.056   -0.696   0.957  -0.886  "C5'"   AKA   20  
AKA  "C6'"   C6*   C  0  1  N  N  N  13.542  10.171  13.481   -1.639   1.754  -1.790  "C6'"   AKA   21  
AKA  "O5'"   O5*   O  0  1  N  N  N  12.354   9.850  11.375    0.075   0.059  -1.681  "O5'"   AKA   22  
AKA  "C3'"   C3*   C  0  1  N  N  S  14.167  11.386   9.786   -0.562  -0.601   1.057  "C3'"   AKA   23  
AKA  "N3'"   N3*   N  0  1  N  N  N  15.229  11.600   8.758   -1.331  -1.483   1.945  "N3'"   AKA   24  
AKA  "C8'"   C8*   C  0  1  N  N  N  16.068  10.692   8.405   -0.365  -2.385   2.585  "C8'"   AKA   25  
AKA  "C7'"   C7*   C  0  1  N  N  N  15.275  12.752   8.176   -1.884  -0.633   3.008  "C7'"   AKA   26  
AKA  "C2'"   C2*   C  0  1  N  N  N  13.183  10.400   9.139    0.384  -1.441   0.191  "C2'"   AKA   27  
AKA  "C1'"   C1*   C  0  1  N  N  R  11.969  10.249  10.035    1.061  -0.531  -0.835  "C1'"   AKA   28  
AKA  O7      O7    O  0  1  N  N  N  11.302  11.517  10.136    1.781   0.499  -0.155  O7      AKA   29  
AKA  C7      C7    C  0  1  N  N  S   9.994  11.757   9.582    2.645   1.105  -1.119  C7      AKA   30  
AKA  C8      C8    C  0  1  N  N  N   9.142  10.979  10.585    2.217   2.555  -1.338  C8      AKA   31  
AKA  C9      C9    C  0  1  N  N  S   8.875  11.787  11.887    2.532   3.348  -0.064  C9      AKA   32  
AKA  O9      O9    O  0  1  N  N  N  10.104  12.295  12.443    2.010   2.659   1.074  O9      AKA   33  
AKA  C13     C13   C  0  1  N  N  N   8.223  10.808  12.863    1.904   4.740  -0.156  C13     AKA   34  
AKA  C14     C14   C  0  1  N  N  N   9.119   9.659  13.334    2.335   5.574   1.052  C14     AKA   35  
AKA  C20     C20   C  0  1  Y  N  N   9.940  13.230   9.753    4.066   1.041  -0.622  C20     AKA   36  
AKA  C19     C19   C  0  1  Y  N  N   8.928  13.771  10.564    4.708   2.125  -0.073  C19     AKA   37  
AKA  C10     C10   C  0  1  N  N  N   7.932  12.847  11.282    4.048   3.474   0.062  C10     AKA   38  
AKA  C11     C11   C  0  1  Y  N  N   8.875  15.156  10.813    6.021   2.007   0.380  C11     AKA   39  
AKA  C18     C18   C  0  1  Y  N  N   9.812  16.046  10.251    6.697   0.801   0.276  C18     AKA   40  
AKA  C17     C17   C  0  1  Y  N  N  10.875  15.443   9.400    6.048  -0.313  -0.292  C17     AKA   41  
AKA  C6      C6    C  0  1  Y  N  N  10.910  14.070   9.186    4.733  -0.185  -0.736  C6      AKA   42  
AKA  O6      O6    O  0  1  N  N  N  11.898  13.606   8.429    4.098  -1.251  -1.281  O6      AKA   43  
AKA  C12     C12   C  0  1  N  N  N   9.797  17.447  10.471    8.091   0.670   0.752  C12     AKA   44  
AKA  O3      O3    O  0  1  N  N  N   8.895  17.940  11.199    8.582   1.525   1.463  O3      AKA   45  
AKA  C15     C15   C  0  1  Y  N  N  10.766  18.303   9.895    8.881  -0.514   0.351  C15     AKA   46  
AKA  C1      C1    C  0  1  Y  N  N  10.730  19.699  10.142   10.259  -0.540   0.530  C1      AKA   47  
AKA  C2      C2    C  0  1  Y  N  N  11.694  20.536   9.573   10.985  -1.657   0.147  C2      AKA   48  
AKA  C3      C3    C  0  1  Y  N  N  12.692  20.013   8.762   10.353  -2.748  -0.412  C3      AKA   49  
AKA  C16     C16   C  0  1  Y  N  N  11.802  17.787   9.066    8.228  -1.625  -0.218  C16     AKA   50  
AKA  C5      C5    C  0  1  N  N  N  11.884  16.331   8.774    6.765  -1.597  -0.408  C5      AKA   51  
AKA  O5      O5    O  0  1  N  N  N  12.730  15.855   7.975    6.157  -2.620  -0.658  O5      AKA   52  
AKA  C4      C4    C  0  1  Y  N  N  12.753  18.643   8.505    8.973  -2.744  -0.599  C4      AKA   53  
AKA  O4      O4    O  0  1  N  N  N  13.726  18.153   7.728    8.357  -3.819  -1.149  O4      AKA   54  
AKA  H401    1H40  H  0  0  N  N  N  22.523   5.710  15.451  -11.021  -2.308   0.021  H401    AKA   55  
AKA  H402    2H40  H  0  0  N  N  N  21.881   4.430  14.734  -12.069  -1.251   1.007  H402    AKA   56  
AKA  H381    1H38  H  0  0  N  N  N  19.866   6.062  15.310   -9.765  -1.773   2.027  H381    AKA   57  
AKA  H382    2H38  H  0  0  N  N  N  19.889   5.850  13.629  -10.161  -0.041   1.881  H382    AKA   58  
AKA  H39     H39   H  0  1  N  N  N  23.486   7.707  14.028   -9.530  -0.834  -1.946  H39     AKA   59  
AKA  H411    1H41  H  0  0  N  N  N  22.968   7.608  10.984  -10.420   2.082  -1.781  H411    AKA   60  
AKA  H412    2H41  H  0  0  N  N  N  23.889   8.933  11.851   -9.139   1.446  -2.840  H412    AKA   61  
AKA  H413    3H41  H  0  0  N  N  N  24.446   7.193  11.728  -10.829   0.947  -3.089  H413    AKA   62  
AKA  H37     H37   H  0  1  N  N  N  21.296   8.165  15.149   -8.561  -1.635  -0.171  H37     AKA   63  
AKA  H35     H35   H  0  1  N  N  N  19.783   9.306  12.222   -6.737  -0.330  -0.608  H35     AKA   64  
AKA  H34     H34   H  0  1  N  N  N  17.402   7.478  12.945   -5.082   0.218   1.898  H34     AKA   65  
AKA  H361    1H36  H  0  0  N  N  N  19.481   6.356  12.450   -6.847   1.888   1.626  H361    AKA   66  
AKA  H362    2H36  H  0  0  N  N  N  18.216   6.074  11.155   -5.293   2.605   1.137  H362    AKA   67  
AKA  H363    3H36  H  0  0  N  N  N  19.655   7.193  10.974   -6.454   2.069  -0.101  H363    AKA   68  
AKA  H33     H33   H  0  1  N  N  N  17.645  10.067  14.249   -5.576  -2.236   1.477  H33     AKA   69  
AKA  H12     H12   H  0  1  N  N  N  18.538  12.316  13.754   -6.229  -3.768  -0.103  H12     AKA   70  
AKA  H321    1H32  H  0  0  N  N  N  17.734  11.514  11.495   -4.706  -1.739  -1.408  H321    AKA   71  
AKA  H322    2H32  H  0  0  N  N  N  16.478  11.577  12.617   -3.957  -2.864  -0.247  H322    AKA   72  
AKA  H31     H31   H  0  1  N  N  N  15.774   9.437  12.314   -3.404  -0.946   1.237  H31     AKA   73  
AKA  "H4'"   H4*   H  0  1  N  N  N  15.270  11.650  11.620   -2.119   0.856   0.730  "H4'"   AKA   74  
AKA  "H5'"   H5*   H  0  1  N  N  N  12.870  11.746  12.178   -0.029   1.643  -0.364  "H5'"   AKA   75  
AKA  "H6'1"  1H6*  H  0  0  N  N  N  14.285  10.807  14.017   -2.176   2.491  -1.193  "H6'1"  AKA   76  
AKA  "H6'2"  2H6*  H  0  0  N  N  N  12.620  10.048  14.095   -1.060   2.261  -2.561  "H6'2"  AKA   77  
AKA  "H6'3"  3H6*  H  0  0  N  N  N  14.110   9.213  13.434   -2.352   1.076  -2.258  "H6'3"  AKA   78  
AKA  "H3'"   H3*   H  0  1  N  N  N  13.763  12.396  10.030    0.018   0.104   1.654  "H3'"   AKA   79  
AKA  "H8'1"  1H8*  H  0  0  N  N  N  15.477   9.801   8.089    0.421  -1.797   3.060  "H8'1"  AKA   80  
AKA  "H8'2"  2H8*  H  0  0  N  N  N  16.861  10.852   7.638   -0.873  -2.987   3.338  "H8'2"  AKA   81  
AKA  "H8'3"  3H8*  H  0  0  N  N  N  16.573  10.331   9.331    0.075  -3.039   1.833  "H8'3"  AKA   82  
AKA  "H7'1"  1H7*  H  0  0  N  N  N  15.345  13.552   8.949   -2.527   0.129   2.567  "H7'1"  AKA   83  
AKA  "H7'2"  2H7*  H  0  0  N  N  N  16.068  12.912   7.409   -2.466  -1.245   3.697  "H7'2"  AKA   84  
AKA  "H7'3"  3H7*  H  0  0  N  N  N  14.279  12.978   7.729   -1.069  -0.152   3.550  "H7'3"  AKA   85  
AKA  "H2'1"  1H2*  H  0  0  N  N  N  13.659   9.420   8.902   -0.185  -2.214  -0.326  "H2'1"  AKA   86  
AKA  "H2'2"  2H2*  H  0  0  N  N  N  12.908  10.696   8.100    1.141  -1.905   0.823  "H2'2"  AKA   87  
AKA  "H1'"   H1*   H  0  1  N  N  N  11.306   9.470   9.591    1.752  -1.118  -1.440  "H1'"   AKA   88  
AKA  H7      H7    H  0  1  N  N  N   9.711  11.472   8.542    2.569   0.562  -2.061  H7      AKA   89  
AKA  H81     1H8   H  0  1  N  N  N   9.596   9.986  10.814    1.147   2.595  -1.541  H81     AKA   90  
AKA  H82     2H8   H  0  1  N  N  N   8.188  10.636  10.122    2.767   2.977  -2.179  H82     AKA   91  
AKA  HO9     HO9   H  0  1  N  N  N   9.941  12.789  13.238    2.238   3.188   1.850  HO9     AKA   92  
AKA  H131    1H13  H  0  0  N  N  N   7.280  10.404  12.427    0.818   4.649  -0.166  H131    AKA   93  
AKA  H132    2H13  H  0  0  N  N  N   7.813  11.359  13.742    2.237   5.229  -1.072  H132    AKA   94  
AKA  H141    1H14  H  0  0  N  N  N  10.062  10.063  13.770    1.888   6.566   0.987  H141    AKA   95  
AKA  H142    2H14  H  0  0  N  N  N   8.643   8.945  14.046    2.003   5.086   1.968  H142    AKA   96  
AKA  H143    3H14  H  0  0  N  N  N   9.529   9.108  12.456    3.421   5.665   1.062  H143    AKA   97  
AKA  H101    1H10  H  0  0  N  N  N   7.255  13.352  12.010    4.420   4.135  -0.721  H101    AKA   98  
AKA  H102    2H10  H  0  0  N  N  N   7.112  12.444  10.643    4.294   3.898   1.036  H102    AKA   99  
AKA  H11     H11   H  0  1  N  N  N   8.079  15.554  11.465    6.515   2.862   0.817  H11     AKA  100  
AKA  HO6     HO6   H  0  1  N  N  N  12.555  14.175   8.045    4.275  -1.226  -2.231  HO6     AKA  101  
AKA  H1      H1    H  0  1  N  N  N   9.946  20.137  10.782   10.763   0.309   0.967  H1      AKA  102  
AKA  H2      H2    H  0  1  N  N  N  11.667  21.622   9.766   12.056  -1.672   0.288  H2      AKA  103  
AKA  H3      H3    H  0  1  N  N  N  13.441  20.690   8.319   10.932  -3.611  -0.706  H3      AKA  104  
AKA  HO4     HO4   H  0  1  N  N  N  13.768  17.220   7.553    8.345  -3.676  -2.105  HO4     AKA  105  
#   #
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
AKA  O15    C42     DOUB  N  N    1  
AKA  C42    C40     SING  N  N    2  
AKA  C42    C39     SING  N  N    3  
AKA  C40    C38     SING  N  N    4  
AKA  C40    H401    SING  N  N    5  
AKA  C40    H402    SING  N  N    6  
AKA  C38    C37     SING  N  N    7  
AKA  C38    H381    SING  N  N    8  
AKA  C38    H382    SING  N  N    9  
AKA  C39    C41     SING  N  N   10  
AKA  C39    O14     SING  N  N   11  
AKA  C39    H39     SING  N  N   12  
AKA  C41    H411    SING  N  N   13  
AKA  C41    H412    SING  N  N   14  
AKA  C41    H413    SING  N  N   15  
AKA  O14    C37     SING  N  N   16  
AKA  C37    O13     SING  N  N   17  
AKA  C37    H37     SING  N  N   18  
AKA  O13    C35     SING  N  N   19  
AKA  C35    C34     SING  N  N   20  
AKA  C35    C33     SING  N  N   21  
AKA  C35    H35     SING  N  N   22  
AKA  C34    C36     SING  N  N   23  
AKA  C34    O11     SING  N  N   24  
AKA  C34    H34     SING  N  N   25  
AKA  C36    H361    SING  N  N   26  
AKA  C36    H362    SING  N  N   27  
AKA  C36    H363    SING  N  N   28  
AKA  O11    C31     SING  N  N   29  
AKA  C33    O12     SING  N  N   30  
AKA  C33    C32     SING  N  N   31  
AKA  C33    H33     SING  N  N   32  
AKA  O12    H12     SING  N  N   33  
AKA  C32    C31     SING  N  N   34  
AKA  C32    H321    SING  N  N   35  
AKA  C32    H322    SING  N  N   36  
AKA  C31    "O4'"   SING  N  N   37  
AKA  C31    H31     SING  N  N   38  
AKA  "O4'"  "C4'"   SING  N  N   39  
AKA  "C4'"  "C5'"   SING  N  N   40  
AKA  "C4'"  "C3'"   SING  N  N   41  
AKA  "C4'"  "H4'"   SING  N  N   42  
AKA  "C5'"  "C6'"   SING  N  N   43  
AKA  "C5'"  "O5'"   SING  N  N   44  
AKA  "C5'"  "H5'"   SING  N  N   45  
AKA  "C6'"  "H6'1"  SING  N  N   46  
AKA  "C6'"  "H6'2"  SING  N  N   47  
AKA  "C6'"  "H6'3"  SING  N  N   48  
AKA  "O5'"  "C1'"   SING  N  N   49  
AKA  "C3'"  "N3'"   SING  N  N   50  
AKA  "C3'"  "C2'"   SING  N  N   51  
AKA  "C3'"  "H3'"   SING  N  N   52  
AKA  "N3'"  "C8'"   SING  N  N   53  
AKA  "N3'"  "C7'"   SING  N  N   54  
AKA  "C8'"  "H8'1"  SING  N  N   55  
AKA  "C8'"  "H8'2"  SING  N  N   56  
AKA  "C8'"  "H8'3"  SING  N  N   57  
AKA  "C7'"  "H7'1"  SING  N  N   58  
AKA  "C7'"  "H7'2"  SING  N  N   59  
AKA  "C7'"  "H7'3"  SING  N  N   60  
AKA  "C2'"  "C1'"   SING  N  N   61  
AKA  "C2'"  "H2'1"  SING  N  N   62  
AKA  "C2'"  "H2'2"  SING  N  N   63  
AKA  "C1'"  O7      SING  N  N   64  
AKA  "C1'"  "H1'"   SING  N  N   65  
AKA  O7     C7      SING  N  N   66  
AKA  C7     C8      SING  N  N   67  
AKA  C7     C20     SING  N  N   68  
AKA  C7     H7      SING  N  N   69  
AKA  C8     C9      SING  N  N   70  
AKA  C8     H81     SING  N  N   71  
AKA  C8     H82     SING  N  N   72  
AKA  C9     O9      SING  N  N   73  
AKA  C9     C13     SING  N  N   74  
AKA  C9     C10     SING  N  N   75  
AKA  O9     HO9     SING  N  N   76  
AKA  C13    C14     SING  N  N   77  
AKA  C13    H131    SING  N  N   78  
AKA  C13    H132    SING  N  N   79  
AKA  C14    H141    SING  N  N   80  
AKA  C14    H142    SING  N  N   81  
AKA  C14    H143    SING  N  N   82  
AKA  C20    C19     DOUB  Y  N   83  
AKA  C20    C6      SING  Y  N   84  
AKA  C19    C10     SING  N  N   85  
AKA  C19    C11     SING  Y  N   86  
AKA  C10    H101    SING  N  N   87  
AKA  C10    H102    SING  N  N   88  
AKA  C11    C18     DOUB  Y  N   89  
AKA  C11    H11     SING  N  N   90  
AKA  C18    C17     SING  Y  N   91  
AKA  C18    C12     SING  N  N   92  
AKA  C17    C6      DOUB  Y  N   93  
AKA  C17    C5      SING  N  N   94  
AKA  C6     O6      SING  N  N   95  
AKA  O6     HO6     SING  N  N   96  
AKA  C12    O3      DOUB  N  N   97  
AKA  C12    C15     SING  N  N   98  
AKA  C15    C1      DOUB  Y  N   99  
AKA  C15    C16     SING  Y  N  100  
AKA  C1     C2      SING  Y  N  101  
AKA  C1     H1      SING  N  N  102  
AKA  C2     C3      DOUB  Y  N  103  
AKA  C2     H2      SING  N  N  104  
AKA  C3     C4      SING  Y  N  105  
AKA  C3     H3      SING  N  N  106  
AKA  C16    C5      SING  N  N  107  
AKA  C16    C4      DOUB  Y  N  108  
AKA  C5     O5      DOUB  N  N  109  
AKA  C4     O4      SING  N  N  110  
AKA  O4     HO4     SING  N  N  111  
#   #
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
AKA  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)C7"  
AKA  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)c6cc5C1"  
AKA  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)c6cc5C1"  
AKA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC[C@@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)OC5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6CCC(=O)[C@H](O6)C)O)N(C)C)O)C(=O)c7c(cccc7O)C3=O)O"  
AKA  SMILES            "OpenEye OEToolkits"  1.5.0  "CCC1(Cc2cc3c(c(c2C(C1)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6CCC(=O)C(O6)C)O)N(C)C)O)C(=O)c7c(cccc7O)C3=O)O"  
AKA  InChI             InChI                 1.03   "InChI=1S/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28+,29+,30+,31-,38-,39+,40+/m1/s1"  
AKA  InChIKey          InChI                 1.03   OXPCRXLITLBLEY-ZVNFQBCFSA-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
AKA  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1S,3S)-3-ethyl-3,10,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6R)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-beta-L-arabino-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside"  
AKA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(7S,9S)-7-[(2R,4S,5S,6S)-4-dimethylamino-5-[(4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxo-oxan-2-yl]oxy-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AKA  "Create component"   2003-08-18  RCSB  
AKA  "Modify descriptor"  2011-06-04  RCSB  
AKA  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AKA
_pdbx_chem_comp_synonyms.name        "10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5-OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOXY]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
