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-METHYL-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                    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                        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 InChI            InChI                1.02b 
;InChI=1/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                1.02b OXPCRXLITLBLEY-ZVNFQBCFBV 
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 
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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                                 
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