data_KAB
# 
_chem_comp.id                                    KAB 
_chem_comp.name                                  "KABIRAMIDE C" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H75 N5 O14" 
_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                        946.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KAB 
_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        1QZ5 
_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 
KAB O5   O5   O 0 1 N N N 37.432 46.700 31.123 3.728  -12.972 -8.924  O5   KAB 1   
KAB C7   C7   C 0 1 N N S 36.868 48.016 31.302 3.189  -11.720 -8.504  C7   KAB 2   
KAB C6   C6   C 0 1 N N N 35.373 47.871 31.182 3.141  -10.731 -9.683  C6   KAB 3   
KAB C5   C5   C 0 1 N N R 34.691 47.228 30.000 4.539  -10.217 -10.128 C5   KAB 4   
KAB C36  C36  C 0 1 N N N 33.313 46.773 30.311 5.201  -11.187 -11.113 C36  KAB 5   
KAB C4   C4   C 0 1 N N N 35.094 47.766 28.653 4.368  -8.809  -10.755 C4   KAB 6   
KAB C3   C3   C 0 1 N N S 34.628 47.069 27.378 5.638  -8.064  -11.196 C3   KAB 7   
KAB O3   O3   O 0 1 N N N 35.352 45.825 27.357 6.113  -8.636  -12.412 O3   KAB 8   
KAB C48  C48  C 0 1 N N R 34.663 44.657 27.621 5.474  -8.078  -13.562 C48  KAB 9   
KAB N1   N1   N 0 1 N N N 35.487 43.665 27.128 4.736  -9.107  -14.286 N1   KAB 10  
KAB O4   O4   O 0 1 N N N 33.435 44.515 27.630 6.415  -7.431  -14.415 O4   KAB 11  
KAB C2   C2   C 0 1 N N N 34.727 47.927 26.134 6.749  -8.067  -10.143 C2   KAB 12  
KAB C1   C1   C 0 1 N N N 34.190 47.123 25.003 7.738  -6.926  -10.264 C1   KAB 13  
KAB O1   O1   O 0 1 N N N 33.092 46.587 25.029 8.314  -6.455  -9.289  O1   KAB 14  
KAB O2   O2   O 0 1 N N N 34.917 47.352 23.897 7.941  -6.558  -11.561 O2   KAB 15  
KAB C8   C8   C 0 1 N N S 37.405 48.734 32.529 1.807  -11.996 -7.846  C8   KAB 16  
KAB C37  C37  C 0 1 N N N 36.866 50.151 32.549 0.833  -12.665 -8.834  C37  KAB 17  
KAB C9   C9   C 0 1 N N R 38.926 48.876 32.662 1.146  -10.747 -7.206  C9   KAB 18  
KAB O6   O6   O 0 1 N N N 39.353 47.522 32.791 -0.078 -11.126 -6.566  O6   KAB 19  
KAB C47  C47  C 0 1 N N N 40.643 47.271 33.348 -0.774 -9.991  -6.080  C47  KAB 20  
KAB C10  C10  C 0 1 Y N N 39.694 49.491 31.562 2.037  -10.033 -6.250  C10  KAB 21  
KAB C11  C11  C 0 1 Y N N 40.226 50.751 31.553 2.328  -10.318 -4.937  C11  KAB 22  
KAB O7   O7   O 0 1 Y N N 40.794 50.904 30.322 3.195  -9.375  -4.481  O7   KAB 23  
KAB N2   N2   N 0 1 Y N N 39.829 48.874 30.312 2.728  -8.905  -6.634  N2   KAB 24  
KAB C12  C12  C 0 1 Y N N 40.455 49.769 29.568 3.404  -8.546  -5.558  C12  KAB 25  
KAB C13  C13  C 0 1 Y N N 41.049 49.701 28.277 4.242  -7.437  -5.521  C13  KAB 26  
KAB C14  C14  C 0 1 Y N N 41.829 50.543 27.505 4.874  -6.951  -4.405  C14  KAB 27  
KAB O8   O8   O 0 1 Y N N 41.924 49.929 26.265 5.594  -5.858  -4.778  O8   KAB 28  
KAB N3   N3   N 0 1 Y N N 40.591 48.669 27.454 4.556  -6.665  -6.613  N3   KAB 29  
KAB C15  C15  C 0 1 Y N N 41.143 48.737 26.272 5.365  -5.736  -6.130  C15  KAB 30  
KAB C16  C16  C 0 1 Y N N 40.986 48.141 24.987 5.938  -4.742  -6.915  C16  KAB 31  
KAB N4   N4   N 0 1 Y N N 39.997 47.134 25.036 5.806  -4.657  -8.277  N4   KAB 32  
KAB C17  C17  C 0 1 Y N N 41.757 48.342 23.863 6.724  -3.718  -6.461  C17  KAB 33  
KAB O9   O9   O 0 1 Y N N 41.079 47.470 23.031 7.105  -2.980  -7.536  O9   KAB 34  
KAB C18  C18  C 0 1 Y N N 40.152 46.726 23.781 6.529  -3.599  -8.635  C18  KAB 35  
KAB C19  C19  C 0 1 N N N 39.316 45.779 23.078 6.758  -3.116  -9.954  C19  KAB 36  
KAB C20  C20  C 0 1 N N N 38.265 45.293 23.749 6.253  -3.745  -11.025 C20  KAB 37  
KAB C21  C21  C 0 1 N N N 37.363 44.308 23.075 6.493  -3.301  -12.440 C21  KAB 38  
KAB C22  C22  C 0 1 N N S 35.872 44.698 23.119 7.086  -4.367  -13.379 C22  KAB 39  
KAB O10  O10  O 0 1 N N N 34.816 43.752 22.815 6.217  -5.498  -13.410 O10  KAB 40  
KAB C46  C46  C 0 1 N N N 34.238 43.148 23.965 4.926  -5.145  -13.880 C46  KAB 41  
KAB C23  C23  C 0 1 N N R 35.610 45.891 22.172 8.564  -4.799  -13.158 C23  KAB 42  
KAB C38  C38  C 0 1 N N N 35.375 45.413 20.750 9.498  -3.604  -13.402 C38  KAB 43  
KAB C24  C24  C 0 1 N N S 34.471 46.822 22.625 8.894  -5.500  -11.812 C24  KAB 44  
KAB C25  C25  C 0 1 N N N 34.246 47.980 21.657 10.291 -6.130  -11.823 C25  KAB 45  
KAB C26  C26  C 0 1 N N S 33.278 49.038 22.188 10.453 -7.160  -12.947 C26  KAB 46  
KAB O11  O11  O 0 1 N N N 32.011 48.394 22.361 9.466  -8.181  -12.816 O11  KAB 47  
KAB C45  C45  C 0 1 N N N 31.118 48.971 23.310 9.569  -9.136  -13.860 C45  KAB 48  
KAB C27  C27  C 0 1 N N S 33.114 50.279 21.319 11.860 -7.813  -12.961 C27  KAB 49  
KAB C39  C39  C 0 1 N N N 34.428 51.017 21.356 12.981 -6.789  -13.179 C39  KAB 50  
KAB C28  C28  C 0 1 N N N 32.688 49.924 19.906 12.076 -8.599  -11.645 C28  KAB 51  
KAB C29  C29  C 0 1 N N N 32.314 51.102 19.054 13.423 -9.320  -11.578 C29  KAB 52  
KAB C30  C30  C 0 1 N N N 31.719 50.719 17.733 13.644 -10.014 -10.242 C30  KAB 53  
KAB O12  O12  O 0 1 N N N 32.022 49.640 17.211 12.815 -9.972  -9.333  O12  KAB 54  
KAB C31  C31  C 0 1 N N R 31.239 51.839 16.854 14.958 -10.785 -10.089 C31  KAB 55  
KAB C40  C40  C 0 1 N N N 29.788 51.509 16.554 14.621 -12.261 -9.894  C40  KAB 56  
KAB C32  C32  C 0 1 N N R 32.015 52.019 15.542 15.775 -10.169 -8.931  C32  KAB 57  
KAB O13  O13  O 0 1 N N N 33.398 52.171 15.904 15.937 -8.769  -9.193  O13  KAB 58  
KAB C44  C44  C 0 1 N N N 34.369 51.202 15.516 16.617 -8.127  -8.128  C44  KAB 59  
KAB C33  C33  C 0 1 N N R 31.559 53.245 14.731 17.161 -10.818 -8.687  C33  KAB 60  
KAB C41  C41  C 0 1 N N N 32.092 53.170 13.307 18.102 -10.726 -9.892  C41  KAB 61  
KAB C34  C34  C 0 1 N N N 31.866 54.538 15.418 16.997 -12.272 -8.299  C34  KAB 62  
KAB C35  C35  C 0 1 N N N 30.775 55.229 15.814 17.392 -12.780 -7.124  C35  KAB 63  
KAB N5   N5   N 0 1 N N N 31.005 56.449 16.488 17.283 -14.064 -6.699  N5   KAB 64  
KAB C43  C43  C 0 1 N N N 32.280 56.884 17.006 17.759 -14.485 -5.383  C43  KAB 65  
KAB C42  C42  C 0 1 N N N 29.892 57.192 16.847 16.661 -15.104 -7.518  C42  KAB 66  
KAB O14  O14  O 0 1 N N N 29.932 58.273 17.427 17.359 -15.266 -8.747  O14  KAB 67  
KAB H7   H7   H 0 1 N N N 37.195 48.723 30.504 3.864  -11.333 -7.732  H7   KAB 68  
KAB H61  1H6  H 0 1 N N N 35.018 47.341 32.096 2.536  -9.867  -9.390  H61  KAB 69  
KAB H62  2H6  H 0 1 N N N 34.931 48.887 31.305 2.643  -11.194 -10.544 H62  KAB 70  
KAB H5   H5   H 0 1 N N N 35.130 46.224 29.793 5.175  -10.129 -9.240  H5   KAB 71  
KAB H361 1H36 H 0 0 N N N 32.808 46.297 29.437 4.611  -11.264 -12.031 H361 KAB 72  
KAB H362 2H36 H 0 0 N N N 33.306 46.093 31.194 6.205  -10.841 -11.377 H362 KAB 73  
KAB H363 3H36 H 0 0 N N N 32.699 47.608 30.721 5.284  -12.185 -10.673 H363 KAB 74  
KAB H41  1H4  H 0 1 N N N 34.792 48.837 28.598 3.692  -8.889  -11.617 H41  KAB 75  
KAB H42  2H4  H 0 1 N N N 36.205 47.844 28.624 3.864  -8.172  -10.016 H42  KAB 76  
KAB H3   H3   H 0 1 N N N 33.531 46.869 27.378 5.341  -7.035  -11.425 H3   KAB 77  
KAB H48  H48  H 0 1 N N N 34.456 44.632 28.716 4.751  -7.323  -13.236 H48  KAB 78  
KAB HN11 1HN1 H 0 0 N N N 34.978 42.802 27.322 5.385  -9.831  -14.592 HN11 KAB 79  
KAB HN12 2HN1 H 0 0 N N N 36.436 43.685 27.499 4.084  -9.562  -13.648 HN12 KAB 80  
KAB H21  1H2  H 0 1 N N N 34.224 48.916 26.244 7.328  -8.996  -10.180 H21  KAB 81  
KAB H22A 2H2  H 0 0 N N N 35.757 48.309 25.947 6.299  -7.966  -9.148  H22A KAB 82  
KAB H8   H8   H 0 1 N N N 37.070 48.077 33.365 1.972  -12.740 -7.054  H8   KAB 83  
KAB H371 1H37 H 0 0 N N N 37.260 50.677 33.449 -0.109 -12.913 -8.335  H371 KAB 84  
KAB H372 2H37 H 0 0 N N N 37.086 50.701 31.604 0.614  -11.996 -9.671  H372 KAB 85  
KAB H373 3H37 H 0 0 N N N 35.752 50.182 32.492 1.264  -13.588 -9.233  H373 KAB 86  
KAB H9   H9   H 0 1 N N N 39.120 49.584 33.501 0.851  -10.044 -7.993  H9   KAB 87  
KAB H471 1H47 H 0 0 N N N 40.977 46.212 33.448 -1.444 -9.614  -6.856  H471 KAB 88  
KAB H472 2H47 H 0 0 N N N 41.406 47.839 32.768 -0.057 -9.218  -5.795  H472 KAB 89  
KAB H473 3H47 H 0 0 N N N 40.713 47.771 34.342 -1.360 -10.282 -5.205  H473 KAB 90  
KAB H111 11H1 H 0 0 N N N 40.202 51.491 32.370 2.032  -11.081 -4.234  H111 KAB 91  
KAB H14  H14  H 0 1 N N N 42.279 51.501 27.813 4.922  -7.224  -3.361  H14  KAB 92  
KAB H17  H17  H 0 1 N N N 42.632 48.990 23.686 7.091  -3.391  -5.499  H17  KAB 93  
KAB H19  H19  H 0 1 N N N 39.477 45.431 22.043 7.383  -2.237  -10.074 H19  KAB 94  
KAB H20  H20  H 0 1 N N N 38.151 45.674 24.777 5.621  -4.620  -10.899 H20  KAB 95  
KAB H211 1H21 H 0 0 N N N 37.691 44.129 22.024 5.511  -3.012  -12.838 H211 KAB 96  
KAB H212 2H21 H 0 0 N N N 37.514 43.286 23.494 7.112  -2.397  -12.467 H212 KAB 97  
KAB H22  H22  H 0 1 N N N 35.782 44.870 24.217 7.029  -3.941  -14.390 H22  KAB 98  
KAB H461 1H46 H 0 0 N N N 33.426 42.420 23.731 4.835  -5.415  -14.935 H461 KAB 99  
KAB H462 2H46 H 0 0 N N N 35.024 42.669 24.594 4.772  -4.070  -13.754 H462 KAB 100 
KAB H463 3H46 H 0 0 N N N 33.875 43.925 24.676 4.176  -5.688  -13.301 H463 KAB 101 
KAB H23  H23  H 0 1 N N N 36.538 46.507 22.209 8.766  -5.540  -13.946 H23  KAB 102 
KAB H381 1H38 H 0 0 N N N 35.186 46.273 20.066 9.067  -2.689  -12.986 H381 KAB 103 
KAB H382 2H38 H 0 0 N N N 36.213 44.774 20.386 10.470 -3.774  -12.929 H382 KAB 104 
KAB H383 3H38 H 0 0 N N N 34.555 44.659 20.699 9.658  -3.454  -14.474 H383 KAB 105 
KAB H24  H24  H 0 1 N N N 33.506 46.265 22.679 8.852  -4.764  -11.002 H24  KAB 106 
KAB H251 1H25 H 0 0 N N N 35.216 48.444 21.364 10.456 -6.604  -10.851 H251 KAB 107 
KAB H252 2H25 H 0 0 N N N 33.912 47.603 20.661 11.010 -5.315  -11.936 H252 KAB 108 
KAB H26  H26  H 0 1 N N N 33.707 49.429 23.139 10.291 -6.666  -13.913 H26  KAB 109 
KAB H451 1H45 H 0 0 N N N 30.131 48.469 23.444 9.438  -8.638  -14.824 H451 KAB 110 
KAB H452 2H45 H 0 0 N N N 31.629 49.058 24.297 8.804  -9.905  -13.728 H452 KAB 111 
KAB H453 3H45 H 0 0 N N N 30.958 50.047 23.064 10.558 -9.598  -13.823 H453 KAB 112 
KAB H27  H27  H 0 1 N N N 32.298 50.930 21.711 11.889 -8.530  -13.792 H27  KAB 113 
KAB H391 1H39 H 0 0 N N N 34.308 51.925 20.720 13.965 -7.266  -13.173 H391 KAB 114 
KAB H392 2H39 H 0 0 N N N 34.772 51.248 22.391 12.973 -6.014  -12.404 H392 KAB 115 
KAB H393 3H39 H 0 0 N N N 35.295 50.383 21.056 12.882 -6.294  -14.150 H393 KAB 116 
KAB H281 1H28 H 0 0 N N N 33.476 49.316 19.403 11.267 -9.327  -11.503 H281 KAB 117 
KAB H282 2H28 H 0 0 N N N 31.857 49.180 19.926 12.012 -7.899  -10.801 H282 KAB 118 
KAB H291 1H29 H 0 0 N N N 31.634 51.790 19.608 14.235 -8.598  -11.720 H291 KAB 119 
KAB H292 2H29 H 0 0 N N N 33.188 51.779 18.911 13.491 -10.087 -12.355 H292 KAB 120 
KAB H31  H31  H 0 1 N N N 31.388 52.806 17.388 15.508 -10.674 -11.031 H31  KAB 121 
KAB H401 1H40 H 0 0 N N N 29.431 52.340 15.901 14.169 -12.441 -8.913  H401 KAB 122 
KAB H402 2H40 H 0 0 N N N 29.636 50.494 16.116 13.907 -12.602 -10.652 H402 KAB 123 
KAB H403 3H40 H 0 0 N N N 29.163 51.349 17.464 15.513 -12.888 -9.981  H403 KAB 124 
KAB H32  H32  H 0 1 N N N 31.834 51.133 14.888 15.190 -10.239 -8.005  H32  KAB 125 
KAB H441 1H44 H 0 0 N N N 35.441 51.319 15.796 17.645 -7.912  -8.429  H441 KAB 126 
KAB H442 2H44 H 0 0 N N N 34.024 50.204 15.874 16.611 -8.774  -7.248  H442 KAB 127 
KAB H443 3H44 H 0 0 N N N 34.312 51.078 14.409 16.105 -7.190  -7.893  H443 KAB 128 
KAB H33  H33  H 0 1 N N N 30.446 53.220 14.664 17.644 -10.296 -7.852  H33  KAB 129 
KAB H411 1H41 H 0 0 N N N 31.761 54.058 12.719 18.421 -11.714 -10.242 H411 KAB 130 
KAB H412 2H41 H 0 0 N N N 33.200 53.046 13.284 18.997 -10.144 -9.654  H412 KAB 131 
KAB H413 3H41 H 0 0 N N N 31.808 52.214 12.808 17.605 -10.227 -10.732 H413 KAB 132 
KAB H34  H34  H 0 1 N N N 32.861 54.966 15.625 16.529 -12.933 -9.026  H34  KAB 133 
KAB H35  H35  H 0 1 N N N 29.770 54.826 15.602 17.862 -12.149 -6.377  H35  KAB 134 
KAB H431 1H43 H 0 0 N N N 32.461 57.846 17.538 16.925 -14.859 -4.784  H431 KAB 135 
KAB H432 2H43 H 0 0 N N N 32.646 56.073 17.678 18.218 -13.643 -4.860  H432 KAB 136 
KAB H433 3H43 H 0 0 N N N 33.000 56.847 16.155 18.502 -15.281 -5.487  H433 KAB 137 
KAB H421 1H42 H 0 0 N N N 29.292 57.345 15.919 15.619 -14.849 -7.743  H421 KAB 138 
KAB H422 2H42 H 0 0 N N N 29.239 56.523 17.455 16.658 -16.066 -6.992  H422 KAB 139 
KAB HO1  HO1  H 0 1 N N N 33.127 44.479 28.528 6.719  -8.099  -15.053 HO1  KAB 140 
KAB HO2  HO2  H 0 1 N N N 37.556 46.531 30.196 3.115  -13.328 -9.586  HO2  KAB 141 
KAB HO3  HO3  H 0 1 N N N 29.942 58.129 18.366 16.900 -15.963 -9.246  HO3  KAB 142 
# 
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 
KAB O5  C7   SING N N 1   
KAB C7  C6   SING N N 2   
KAB C7  C8   SING N N 3   
KAB C7  H7   SING N N 4   
KAB C6  C5   SING N N 5   
KAB C6  H61  SING N N 6   
KAB C6  H62  SING N N 7   
KAB C5  C36  SING N N 8   
KAB C5  C4   SING N N 9   
KAB C5  H5   SING N N 10  
KAB C36 H361 SING N N 11  
KAB C36 H362 SING N N 12  
KAB C36 H363 SING N N 13  
KAB C4  C3   SING N N 14  
KAB C4  H41  SING N N 15  
KAB C4  H42  SING N N 16  
KAB C3  O3   SING N N 17  
KAB C3  C2   SING N N 18  
KAB C3  H3   SING N N 19  
KAB O3  C48  SING N N 20  
KAB C48 N1   SING N N 21  
KAB C48 O4   SING N N 22  
KAB C48 H48  SING N N 23  
KAB N1  HN11 SING N N 24  
KAB N1  HN12 SING N N 25  
KAB C2  C1   SING N N 26  
KAB C2  H21  SING N N 27  
KAB C2  H22A SING N N 28  
KAB C1  O1   DOUB N N 29  
KAB C1  O2   SING N N 30  
KAB O2  C24  SING N N 31  
KAB C8  C37  SING N N 32  
KAB C8  C9   SING N N 33  
KAB C8  H8   SING N N 34  
KAB C37 H371 SING N N 35  
KAB C37 H372 SING N N 36  
KAB C37 H373 SING N N 37  
KAB C9  O6   SING N N 38  
KAB C9  C10  SING N N 39  
KAB C9  H9   SING N N 40  
KAB O6  C47  SING N N 41  
KAB C47 H471 SING N N 42  
KAB C47 H472 SING N N 43  
KAB C47 H473 SING N N 44  
KAB C10 C11  DOUB Y N 45  
KAB C10 N2   SING Y N 46  
KAB C11 O7   SING Y N 47  
KAB C11 H111 SING N N 48  
KAB O7  C12  SING Y N 49  
KAB N2  C12  DOUB Y N 50  
KAB C12 C13  SING N N 51  
KAB C13 C14  DOUB Y N 52  
KAB C13 N3   SING Y N 53  
KAB C14 O8   SING Y N 54  
KAB C14 H14  SING N N 55  
KAB O8  C15  SING Y N 56  
KAB N3  C15  DOUB Y N 57  
KAB C15 C16  SING N N 58  
KAB C16 N4   SING Y N 59  
KAB C16 C17  DOUB Y N 60  
KAB N4  C18  DOUB Y N 61  
KAB C17 O9   SING Y N 62  
KAB C17 H17  SING N N 63  
KAB O9  C18  SING Y N 64  
KAB C18 C19  SING N N 65  
KAB C19 C20  DOUB N E 66  
KAB C19 H19  SING N N 67  
KAB C20 C21  SING N N 68  
KAB C20 H20  SING N N 69  
KAB C21 C22  SING N N 70  
KAB C21 H211 SING N N 71  
KAB C21 H212 SING N N 72  
KAB C22 O10  SING N N 73  
KAB C22 C23  SING N N 74  
KAB C22 H22  SING N N 75  
KAB O10 C46  SING N N 76  
KAB C46 H461 SING N N 77  
KAB C46 H462 SING N N 78  
KAB C46 H463 SING N N 79  
KAB C23 C38  SING N N 80  
KAB C23 C24  SING N N 81  
KAB C23 H23  SING N N 82  
KAB C38 H381 SING N N 83  
KAB C38 H382 SING N N 84  
KAB C38 H383 SING N N 85  
KAB C24 C25  SING N N 86  
KAB C24 H24  SING N N 87  
KAB C25 C26  SING N N 88  
KAB C25 H251 SING N N 89  
KAB C25 H252 SING N N 90  
KAB C26 O11  SING N N 91  
KAB C26 C27  SING N N 92  
KAB C26 H26  SING N N 93  
KAB O11 C45  SING N N 94  
KAB C45 H451 SING N N 95  
KAB C45 H452 SING N N 96  
KAB C45 H453 SING N N 97  
KAB C27 C39  SING N N 98  
KAB C27 C28  SING N N 99  
KAB C27 H27  SING N N 100 
KAB C39 H391 SING N N 101 
KAB C39 H392 SING N N 102 
KAB C39 H393 SING N N 103 
KAB C28 C29  SING N N 104 
KAB C28 H281 SING N N 105 
KAB C28 H282 SING N N 106 
KAB C29 C30  SING N N 107 
KAB C29 H291 SING N N 108 
KAB C29 H292 SING N N 109 
KAB C30 O12  DOUB N N 110 
KAB C30 C31  SING N N 111 
KAB C31 C40  SING N N 112 
KAB C31 C32  SING N N 113 
KAB C31 H31  SING N N 114 
KAB C40 H401 SING N N 115 
KAB C40 H402 SING N N 116 
KAB C40 H403 SING N N 117 
KAB C32 O13  SING N N 118 
KAB C32 C33  SING N N 119 
KAB C32 H32  SING N N 120 
KAB O13 C44  SING N N 121 
KAB C44 H441 SING N N 122 
KAB C44 H442 SING N N 123 
KAB C44 H443 SING N N 124 
KAB C33 C41  SING N N 125 
KAB C33 C34  SING N N 126 
KAB C33 H33  SING N N 127 
KAB C41 H411 SING N N 128 
KAB C41 H412 SING N N 129 
KAB C41 H413 SING N N 130 
KAB C34 C35  DOUB N E 131 
KAB C34 H34  SING N N 132 
KAB C35 N5   SING N N 133 
KAB C35 H35  SING N N 134 
KAB N5  C43  SING N N 135 
KAB N5  C42  SING N N 136 
KAB C43 H431 SING N N 137 
KAB C43 H432 SING N N 138 
KAB C43 H433 SING N N 139 
KAB C42 O14  SING N N 140 
KAB C42 H421 SING N N 141 
KAB C42 H422 SING N N 142 
KAB HO1 O4   SING N N 143 
KAB HO2 O5   SING N N 144 
KAB HO3 O14  SING N N 145 
# 
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 
KAB SMILES           ACDLabs              10.04 O=C(C(C)C(OC)C(\C=C\N(C)CO)C)CCC(C)C(OC)CC4OC(=O)CC(OC(O)N)CC(C)CC(O)C(C)C(OC)c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCC(OC)C4C 
KAB InChI            InChI                1.02b 
;InChI=1/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+,48+/m0/s1
;
KAB InChIKey         InChI                1.02b XYKNXOJYKRVXBX-ZAUPHERQBT 
KAB SMILES_CANONICAL CACTVS               3.341 CO[C@H]1C/C=C/c2occ(n2)c3occ(n3)c4occ(n4)[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](C)C[C@@H](CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)CO)[C@@H]1C)O[C@H](N)O 
KAB SMILES           CACTVS               3.341 CO[CH]1CC=Cc2occ(n2)c3occ(n3)c4occ(n4)[CH](OC)[CH](C)[CH](O)C[CH](C)C[CH](CC(=O)O[CH](C[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](OC)[CH](C)C=CN(C)CO)[CH]1C)O[CH](N)O 
KAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C\C=C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@@H]([C@H]([C@H](C1)O)C)OC)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)\C=C\N(C)CO)OC)OC)O[C@H](N)O 
KAB SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(CC(=O)OC(C(C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)CO)OC)OC)OC(N)O 
# 
_pdbx_chem_comp_identifier.comp_id           KAB 
_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        
;(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-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)-heptaen-18-one
;
# 
