data_JAS
# 
_chem_comp.id                                    JAS 
_chem_comp.name                                  "JASPISAMIDE A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H64 N4 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-19 
_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                        856.998 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JAS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QZ6 
_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 
JAS O13  O13  O 0 1 N N N 2.105   12.873 20.851 12.997 5.324  3.156  O13  JAS 1   
JAS C40  C40  C 0 1 N N N 1.000   13.445 20.765 13.813 4.680  4.126  C40  JAS 2   
JAS N4   N4   N 0 1 N N N 0.302   13.779 19.614 14.117 3.307  3.723  N4   JAS 3   
JAS C41  C41  C 0 1 N N N 0.851   13.324 18.344 15.531 2.993  3.538  C41  JAS 4   
JAS C35  C35  C 0 1 N N N -0.939  14.441 19.664 13.143 2.386  3.512  C35  JAS 5   
JAS C34  C34  C 0 1 N N N -1.731  14.746 18.611 11.814 2.500  3.632  C34  JAS 6   
JAS C33  C33  C 0 1 N N N -3.038  15.450 18.812 10.806 1.412  3.373  C33  JAS 7   
JAS C32  C32  C 0 1 N N R -4.251  14.508 18.646 9.781  1.826  2.306  C32  JAS 8   
JAS O12  O12  O 0 1 N N N -4.265  14.064 17.301 9.038  2.956  2.768  O12  JAS 9   
JAS C42  C42  C 0 1 N N N -4.761  14.883 16.260 8.361  2.665  3.980  C42  JAS 10  
JAS C31  C31  C 0 1 N N R -4.186  13.229 19.463 10.454 2.188  0.966  C31  JAS 11  
JAS C39  C39  C 0 1 N N N -4.317  13.518 20.940 11.291 1.057  0.367  C39  JAS 12  
JAS C30  C30  C 0 1 N N N -5.359  12.357 19.042 9.378  2.632  -0.027 C30  JAS 13  
JAS O11  O11  O 0 1 N N N -6.536  12.744 19.100 8.484  1.872  -0.399 O11  JAS 14  
JAS C29  C29  C 0 1 N N N -5.040  10.996 18.567 9.477  4.060  -0.546 C29  JAS 15  
JAS C28  C28  C 0 1 N N N -6.222  10.169 18.105 9.294  5.109  0.553  C28  JAS 16  
JAS C27  C27  C 0 1 N N S -5.891  8.731  17.726 9.466  6.576  0.084  C27  JAS 17  
JAS C38  C38  C 0 1 N N N -5.030  8.663  16.474 10.862 6.723  -0.539 C38  JAS 18  
JAS C26  C26  C 0 1 N N S -7.121  7.809  17.666 9.223  7.607  1.216  C26  JAS 19  
JAS O10  O10  O 0 1 N N N -7.716  7.668  18.966 7.908  7.472  1.751  O10  JAS 20  
JAS C43  C43  C 0 1 N N N -7.064  6.697  19.828 6.920  7.683  0.754  C43  JAS 21  
JAS C25  C25  C 0 1 N N N -8.121  8.328  16.636 10.230 7.466  2.365  C25  JAS 22  
JAS C24  C24  C 0 1 N N S -9.253  7.330  16.477 9.957  8.464  3.488  C24  JAS 23  
JAS O2   O2   O 0 1 N N N -8.638  6.130  15.966 8.628  8.200  3.998  O2   JAS 24  
JAS C1   C1   C 0 1 N N N -8.727  5.028  16.714 8.502  7.324  5.035  C1   JAS 25  
JAS O1   O1   O 0 1 N N N -9.341  4.921  17.781 9.405  6.678  5.550  O1   JAS 26  
JAS C2   C2   C 0 1 N N N -8.030  3.791  16.197 7.059  7.268  5.484  C2   JAS 27  
JAS C3   C3   C 0 1 N N S -8.821  2.517  16.369 6.936  7.622  6.968  C3   JAS 28  
JAS O3   O3   O 0 1 N N N -9.934  2.660  15.490 7.303  8.993  7.113  O3   JAS 29  
JAS C4   C4   C 0 1 N N N -7.998  1.248  16.145 5.496  7.422  7.468  C4   JAS 30  
JAS C5   C5   C 0 1 N N S -8.464  -0.139 16.589 5.294  7.811  8.943  C5   JAS 31  
JAS O4   O4   O 0 1 N N N -8.736  -0.134 17.997 6.107  6.975  9.765  O4   JAS 32  
JAS C6   C6   C 0 1 N N N -7.757  -1.222 15.857 3.823  7.653  9.345  C6   JAS 33  
JAS C23  C23  C 0 1 N N R -10.225 7.766  15.367 9.997  9.936  3.005  C23  JAS 34  
JAS C37  C37  C 0 1 N N N -10.724 9.162  15.646 11.390 10.343 2.516  C37  JAS 35  
JAS C22  C22  C 0 1 N N N -11.329 6.717  15.108 9.468  10.928 4.069  C22  JAS 36  
JAS C21  C21  C 0 1 N N N -11.850 6.742  13.666 10.297 11.001 5.357  C21  JAS 37  
JAS C20  C20  C 0 1 N N N -10.828 6.106  12.810 9.564  11.769 6.419  C20  JAS 38  
JAS C19  C19  C 0 1 N N N -10.234 6.687  11.761 10.009 12.900 6.985  C19  JAS 39  
JAS C18  C18  C 0 1 Y N N -9.234  6.065  10.924 9.260  13.542 8.012  C18  JAS 40  
JAS O9   O9   O 0 1 Y N N -8.619  6.911  9.953  9.702  14.711 8.614  O9   JAS 41  
JAS C17  C17  C 0 1 Y N N -7.707  6.094  9.343  8.759  15.018 9.546  C17  JAS 42  
JAS N3   N3   N 0 1 Y N N -8.867  4.781  10.939 8.103  13.136 8.525  N3   JAS 43  
JAS C16  C16  C 0 1 Y N N -7.899  4.863  9.913  7.789  14.055 9.491  C16  JAS 44  
JAS C15  C15  C 0 1 Y N N -7.178  3.637  9.804  6.651  13.981 10.284 C15  JAS 45  
JAS N2   N2   N 0 1 Y N N -7.193  2.421  10.329 5.747  13.026 10.148 N2   JAS 46  
JAS O8   O8   O 0 1 Y N N -6.023  3.781  8.997  6.355  14.875 11.288 O8   JAS 47  
JAS C14  C14  C 0 1 Y N N -5.378  2.577  9.127  5.180  14.427 11.810 C14  JAS 48  
JAS C13  C13  C 0 1 Y N N -6.093  1.668  9.886  4.814  13.303 11.114 C13  JAS 49  
JAS C12  C12  C 0 1 Y N N -5.924  0.382  10.423 3.674  12.539 11.337 C12  JAS 50  
JAS N1   N1   N 0 1 Y N N -6.672  -0.379 11.193 3.347  11.501 10.587 N1   JAS 51  
JAS O7   O7   O 0 1 Y N N -4.692  -0.240 10.186 2.782  12.781 12.354 O7   JAS 52  
JAS C11  C11  C 0 1 Y N N -4.772  -1.443 10.827 1.838  11.812 12.218 C11  JAS 53  
JAS C10  C10  C 0 1 Y N N -6.001  -1.560 11.486 2.179  11.028 11.142 C10  JAS 54  
JAS C9   C9   C 0 1 N N S -6.589  -2.666 12.296 1.468  9.846  10.580 C9   JAS 55  
JAS O6   O6   O 0 1 N N N -5.949  -3.803 11.734 1.411  9.892  9.155  O6   JAS 56  
JAS C44  C44  C 0 1 N N N -6.369  -4.279 10.454 0.728  11.051 8.703  C44  JAS 57  
JAS C8   C8   C 0 1 N N R -6.451  -2.350 13.780 2.034  8.501  11.082 C8   JAS 58  
JAS C36  C36  C 0 1 N N N -5.057  -2.100 14.320 1.163  7.322  10.646 C36  JAS 59  
JAS C7   C7   C 0 1 N N N -7.499  -1.463 14.398 3.505  8.293  10.694 C7   JAS 60  
JAS O5   O5   O 0 1 N N N -8.285  -0.896 13.635 4.398  8.654  11.464 O5   JAS 61  
JAS H401 1H40 H 0 0 N N N 0.295   12.838 21.381 14.735 5.262  4.245  H401 JAS 62  
JAS H402 2H40 H 0 0 N N N 1.103   14.393 21.342 13.287 4.698  5.088  H402 JAS 63  
JAS H411 1H41 H 0 0 N N N 0.289   13.592 17.418 16.138 3.561  4.247  H411 JAS 64  
JAS H412 2H41 H 0 0 N N N 1.906   13.672 18.251 15.845 3.248  2.522  H412 JAS 65  
JAS H413 3H41 H 0 0 N N N 0.999   12.219 18.379 15.706 1.926  3.702  H413 JAS 66  
JAS H35  H35  H 0 1 N N N -1.337  14.757 20.642 13.564 1.432  3.212  H35  JAS 67  
JAS H34  H34  H 0 1 N N N -1.329  14.434 17.632 11.415 3.460  3.953  H34  JAS 68  
JAS H331 1H33 H 0 0 N N N -3.065  15.969 19.798 11.314 0.492  3.065  H331 JAS 69  
JAS H332 2H33 H 0 0 N N N -3.123  16.335 18.140 10.303 1.198  4.323  H332 JAS 70  
JAS H32  H32  H 0 1 N N N -5.137  15.099 18.975 9.066  1.012  2.144  H32  JAS 71  
JAS H421 1H42 H 0 0 N N N -4.772  14.533 15.201 7.303  2.919  3.877  H421 JAS 72  
JAS H422 2H42 H 0 0 N N N -5.797  15.192 16.530 8.807  3.241  4.795  H422 JAS 73  
JAS H423 3H42 H 0 0 N N N -4.213  15.853 16.295 8.459  1.598  4.195  H423 JAS 74  
JAS H31  H31  H 0 1 N N N -3.205  12.728 19.285 11.121 3.047  1.112  H31  JAS 75  
JAS H391 1H39 H 0 0 N N N -4.269  12.579 21.539 10.695 0.156  0.186  H391 JAS 76  
JAS H392 2H39 H 0 0 N N N -3.559  14.261 21.281 11.714 1.363  -0.596 H392 JAS 77  
JAS H393 3H39 H 0 0 N N N -5.240  14.101 21.163 12.122 0.790  1.025  H393 JAS 78  
JAS H291 1H29 H 0 0 N N N -4.271  11.044 17.761 10.430 4.201  -1.062 H291 JAS 79  
JAS H292 2H29 H 0 0 N N N -4.471  10.442 19.350 8.688  4.176  -1.298 H292 JAS 80  
JAS H281 1H28 H 0 0 N N N -7.029  10.188 18.873 8.302  4.977  1.003  H281 JAS 81  
JAS H282 2H28 H 0 0 N N N -6.743  10.679 17.261 10.017 4.904  1.354  H282 JAS 82  
JAS H27  H27  H 0 1 N N N -5.276  8.322  18.562 8.733  6.765  -0.711 H27  JAS 83  
JAS H381 1H38 H 0 0 N N N -4.787  7.610  16.196 11.653 6.560  0.200  H381 JAS 84  
JAS H382 2H38 H 0 0 N N N -5.503  9.208  15.624 11.004 5.996  -1.346 H382 JAS 85  
JAS H383 3H38 H 0 0 N N N -4.106  9.277  16.582 11.002 7.716  -0.977 H383 JAS 86  
JAS H26  H26  H 0 1 N N N -6.795  6.793  17.341 9.308  8.624  0.821  H26  JAS 87  
JAS H431 1H43 H 0 0 N N N -7.525  6.587  20.837 6.910  8.738  0.467  H431 JAS 88  
JAS H432 2H43 H 0 0 N N N -7.004  5.706  19.319 5.941  7.391  1.142  H432 JAS 89  
JAS H433 3H43 H 0 0 N N N -5.977  6.930  19.922 7.160  7.073  -0.120 H433 JAS 90  
JAS H251 1H25 H 0 0 N N N -8.492  9.348  16.887 10.181 6.462  2.799  H251 JAS 91  
JAS H252 2H25 H 0 0 N N N -7.634  8.570  15.662 11.248 7.628  1.995  H252 JAS 92  
JAS H24  H24  H 0 1 N N N -9.792  7.221  17.446 10.700 8.318  4.281  H24  JAS 93  
JAS H21  1H2  H 0 1 N N N -7.735  3.926  15.130 6.468  7.967  4.881  H21  JAS 94  
JAS H22  2H2  H 0 1 N N N -7.021  3.689  16.660 6.690  6.257  5.280  H22  JAS 95  
JAS H3   H3   H 0 1 N N N -9.159  2.379  17.422 7.635  7.020  7.559  H3   JAS 96  
JAS H41  1H4  H 0 1 N N N -7.767  1.188  15.055 5.220  6.370  7.325  H41  JAS 97  
JAS H42  2H4  H 0 1 N N N -6.991  1.420  16.593 4.821  8.032  6.855  H42  JAS 98  
JAS H5   H5   H 0 1 N N N -9.478  -0.451 16.247 5.609  8.846  9.110  H5   JAS 99  
JAS HO4  HO4  H 0 1 N N N -9.025  -0.995 18.272 6.963  6.898  9.317  HO4  JAS 100 
JAS H61  1H6  H 0 1 N N N -6.744  -1.250 16.322 3.567  6.590  9.419  H61  JAS 101 
JAS H62  2H6  H 0 1 N N N -8.254  -2.157 16.205 3.189  8.117  8.586  H62  JAS 102 
JAS H23  H23  H 0 1 N N N -9.680  7.814  14.395 9.308  10.026 2.153  H23  JAS 103 
JAS H371 1H37 H 0 0 N N N -11.428 9.478  14.841 12.068 9.485  2.529  H371 JAS 104 
JAS H372 2H37 H 0 0 N N N -11.178 9.250  16.660 11.341 10.728 1.493  H372 JAS 105 
JAS H373 3H37 H 0 0 N N N -9.888  9.887  15.780 11.810 11.124 3.158  H373 JAS 106 
JAS H221 1H22 H 0 0 N N N -10.981 5.695  15.388 8.428  10.670 4.309  H221 JAS 107 
JAS H222 2H22 H 0 0 N N N -12.165 6.830  15.836 9.423  11.931 3.623  H222 JAS 108 
JAS H211 1H21 H 0 0 N N N -12.856 6.274  13.560 11.272 11.457 5.150  H211 JAS 109 
JAS H212 2H21 H 0 0 N N N -12.127 7.765  13.322 10.488 9.999  5.753  H212 JAS 110 
JAS H20  H20  H 0 1 N N N -10.466 5.076  12.973 8.619  11.336 6.739  H20  JAS 111 
JAS H19  H19  H 0 1 N N N -10.581 7.717  11.579 10.952 13.341 6.680  H19  JAS 112 
JAS H17  H17  H 0 1 N N N -6.977  6.367  8.562  8.935  15.909 10.131 H17  JAS 113 
JAS H14  H14  H 0 1 N N N -4.395  2.363  8.672  4.770  15.000 12.629 H14  JAS 114 
JAS H11  H11  H 0 1 N N N -3.970  -2.200 10.814 1.030  11.822 12.934 H11  JAS 115 
JAS H9   H9   H 0 1 N N N -7.689  -2.840 12.254 0.422  9.906  10.910 H9   JAS 116 
JAS H441 1H44 H 0 0 N N N -5.866  -5.171 10.012 0.120  10.800 7.831  H441 JAS 117 
JAS H442 2H44 H 0 0 N N N -7.467  -4.466 10.485 1.454  11.826 8.444  H442 JAS 118 
JAS H443 3H44 H 0 0 N N N -6.310  -3.438 9.723  0.079  11.416 9.503  H443 JAS 119 
JAS H8   H8   H 0 1 N N N -6.698  -3.366 14.165 2.020  8.508  12.181 H8   JAS 120 
JAS H361 1H36 H 0 0 N N N -4.956  -1.868 15.406 1.727  6.386  10.698 H361 JAS 121 
JAS H362 2H36 H 0 0 N N N -4.403  -2.967 14.066 0.286  7.232  11.294 H362 JAS 122 
JAS H363 3H36 H 0 0 N N N -4.572  -1.291 13.725 0.818  7.459  9.616  H363 JAS 123 
JAS HO1  HO1  H 0 1 N N N 2.455   12.728 19.980 12.834 6.228  3.475  HO1  JAS 124 
JAS HO2  HO2  H 0 1 N N N -10.737 2.692  15.997 6.892  9.467  6.373  HO2  JAS 125 
# 
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 
JAS O13 C40  SING N N 1   
JAS C40 N4   SING N N 2   
JAS C40 H401 SING N N 3   
JAS C40 H402 SING N N 4   
JAS N4  C41  SING N N 5   
JAS N4  C35  SING N N 6   
JAS C41 H411 SING N N 7   
JAS C41 H412 SING N N 8   
JAS C41 H413 SING N N 9   
JAS C35 C34  DOUB N E 10  
JAS C35 H35  SING N N 11  
JAS C34 C33  SING N N 12  
JAS C34 H34  SING N N 13  
JAS C33 C32  SING N N 14  
JAS C33 H331 SING N N 15  
JAS C33 H332 SING N N 16  
JAS C32 O12  SING N N 17  
JAS C32 C31  SING N N 18  
JAS C32 H32  SING N N 19  
JAS O12 C42  SING N N 20  
JAS C42 H421 SING N N 21  
JAS C42 H422 SING N N 22  
JAS C42 H423 SING N N 23  
JAS C31 C39  SING N N 24  
JAS C31 C30  SING N N 25  
JAS C31 H31  SING N N 26  
JAS C39 H391 SING N N 27  
JAS C39 H392 SING N N 28  
JAS C39 H393 SING N N 29  
JAS C30 O11  DOUB N N 30  
JAS C30 C29  SING N N 31  
JAS C29 C28  SING N N 32  
JAS C29 H291 SING N N 33  
JAS C29 H292 SING N N 34  
JAS C28 C27  SING N N 35  
JAS C28 H281 SING N N 36  
JAS C28 H282 SING N N 37  
JAS C27 C38  SING N N 38  
JAS C27 C26  SING N N 39  
JAS C27 H27  SING N N 40  
JAS C38 H381 SING N N 41  
JAS C38 H382 SING N N 42  
JAS C38 H383 SING N N 43  
JAS C26 O10  SING N N 44  
JAS C26 C25  SING N N 45  
JAS C26 H26  SING N N 46  
JAS O10 C43  SING N N 47  
JAS C43 H431 SING N N 48  
JAS C43 H432 SING N N 49  
JAS C43 H433 SING N N 50  
JAS C25 C24  SING N N 51  
JAS C25 H251 SING N N 52  
JAS C25 H252 SING N N 53  
JAS C24 O2   SING N N 54  
JAS C24 C23  SING N N 55  
JAS C24 H24  SING N N 56  
JAS O2  C1   SING N N 57  
JAS C1  O1   DOUB N N 58  
JAS C1  C2   SING N N 59  
JAS C2  C3   SING N N 60  
JAS C2  H21  SING N N 61  
JAS C2  H22  SING N N 62  
JAS C3  O3   SING N N 63  
JAS C3  C4   SING N N 64  
JAS C3  H3   SING N N 65  
JAS C4  C5   SING N N 66  
JAS C4  H41  SING N N 67  
JAS C4  H42  SING N N 68  
JAS C5  O4   SING N N 69  
JAS C5  C6   SING N N 70  
JAS C5  H5   SING N N 71  
JAS O4  HO4  SING N N 72  
JAS C6  C7   SING N N 73  
JAS C6  H61  SING N N 74  
JAS C6  H62  SING N N 75  
JAS C23 C37  SING N N 76  
JAS C23 C22  SING N N 77  
JAS C23 H23  SING N N 78  
JAS C37 H371 SING N N 79  
JAS C37 H372 SING N N 80  
JAS C37 H373 SING N N 81  
JAS C22 C21  SING N N 82  
JAS C22 H221 SING N N 83  
JAS C22 H222 SING N N 84  
JAS C21 C20  SING N N 85  
JAS C21 H211 SING N N 86  
JAS C21 H212 SING N N 87  
JAS C20 C19  DOUB N E 88  
JAS C20 H20  SING N N 89  
JAS C19 C18  SING N N 90  
JAS C19 H19  SING N N 91  
JAS C18 O9   SING Y N 92  
JAS C18 N3   DOUB Y N 93  
JAS O9  C17  SING Y N 94  
JAS C17 C16  DOUB Y N 95  
JAS C17 H17  SING N N 96  
JAS N3  C16  SING Y N 97  
JAS C16 C15  SING N N 98  
JAS C15 N2   DOUB Y N 99  
JAS C15 O8   SING Y N 100 
JAS N2  C13  SING Y N 101 
JAS O8  C14  SING Y N 102 
JAS C14 C13  DOUB Y N 103 
JAS C14 H14  SING N N 104 
JAS C13 C12  SING N N 105 
JAS C12 N1   DOUB Y N 106 
JAS C12 O7   SING Y N 107 
JAS N1  C10  SING Y N 108 
JAS O7  C11  SING Y N 109 
JAS C11 C10  DOUB Y N 110 
JAS C11 H11  SING N N 111 
JAS C10 C9   SING N N 112 
JAS C9  O6   SING N N 113 
JAS C9  C8   SING N N 114 
JAS C9  H9   SING N N 115 
JAS O6  C44  SING N N 116 
JAS C44 H441 SING N N 117 
JAS C44 H442 SING N N 118 
JAS C44 H443 SING N N 119 
JAS C8  C36  SING N N 120 
JAS C8  C7   SING N N 121 
JAS C8  H8   SING N N 122 
JAS C36 H361 SING N N 123 
JAS C36 H362 SING N N 124 
JAS C36 H363 SING N N 125 
JAS C7  O5   DOUB N N 126 
JAS HO1 O13  SING N N 127 
JAS HO2 O3   SING N N 128 
# 
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 
JAS SMILES           ACDLabs              10.04 O=C(C(C)C(OC)C\C=C\N(C)CO)CCC(C)C(OC)CC4OC(=O)CC(O)CC(O)CC(=O)C(C)C(OC)c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCCC4C 
JAS InChI            InChI                1.02b 
;InChI=1/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10+,17-11+/t26-,27+,28+,29+,30+,31+,37-,38+,39+,42+/m1/s1
;
JAS InChIKey         InChI                1.02b VMTDLKOWOZYTPX-RZKNNNBGBG 
JAS SMILES_CANONICAL CACTVS               3.341 CO[C@H](C/C=C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(/C=C/CC[C@H]1C)n4)OC 
JAS SMILES           CACTVS               3.341 CO[CH](CC=CN(C)CO)[CH](C)C(=O)CC[CH](C)[CH](C[CH]1OC(=O)C[CH](O)C[CH](O)CC(=O)[CH](C)[CH](OC)c2coc(n2)c3coc(n3)c4coc(C=CCC[CH]1C)n4)OC 
JAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CC\C=C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C@H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)CO)OC)OC)O)O)C)OC 
JAS SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C(CC=CN(C)CO)OC)OC)O)O)C)OC 
# 
_pdbx_chem_comp_identifier.comp_id           JAS 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(10S,11R,14S,16S,20S,21R,24E)-14,16-dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl}-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
;
# 
