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-CARBOXYLATE
;
_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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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                1.02b USZYSDMBJDPRIF-JAFKFOJZBP 
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 
# 
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" 
# 
