data_ULA
# 
_chem_comp.id                                    ULA 
_chem_comp.name                                  "ULAPUALIDE A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H66 N4 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-09 
_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                        883.035 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ULA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1S22 
_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 
ULA O4   O4   O 0 1 N N N -8.389  -1.522 13.677 -12.455 -17.336 16.140 O4   ULA 1   
ULA C7   C7   C 0 1 N N N -7.200  -1.282 13.686 -12.239 -17.554 17.332 C7   ULA 2   
ULA C6   C6   C 0 1 N N N -6.831  -0.069 14.239 -12.533 -16.532 18.422 C6   ULA 3   
ULA C5   C5   C 0 1 N N N -7.691  0.642  15.068 -12.758 -15.115 17.894 C5   ULA 4   
ULA C4   C4   C 0 1 N N N -7.958  1.974  14.964 -14.175 -14.906 17.342 C4   ULA 5   
ULA C3   C3   C 0 1 N N S -8.746  2.907  15.725 -14.363 -13.485 16.793 C3   ULA 6   
ULA O3   O3   O 0 1 N N N -10.002 3.101  15.061 -14.229 -12.525 17.839 O3   ULA 7   
ULA C2   C2   C 0 1 N N N -8.003  4.187  15.774 -15.694 -13.279 16.070 C2   ULA 8   
ULA C1   C1   C 0 1 N N N -8.731  5.320  16.407 -16.900 -13.561 16.935 C1   ULA 9   
ULA O1   O1   O 0 1 N N N -9.355  5.137  17.422 -17.439 -14.658 17.011 O1   ULA 10  
ULA O2   O2   O 0 1 N N N -8.549  6.422  15.679 -17.270 -12.429 17.600 O2   ULA 11  
ULA C8   C8   C 0 1 N N N -6.276  -2.289 13.078 -11.674 -18.891 17.784 C8   ULA 12  
ULA C9   C9   C 0 1 N N S -6.245  -2.530 11.596 -12.737 -19.793 18.426 C9   ULA 13  
ULA C36  C36  C 0 1 N N N -5.657  -3.840 11.170 -12.066 -20.962 19.153 C36  ULA 14  
ULA C10  C10  C 0 1 Y N N -5.907  -1.319 10.837 -13.742 -20.274 17.428 C10  ULA 15  
ULA C11  C11  C 0 1 Y N N -4.720  -1.158 10.127 -13.611 -21.191 16.411 C11  ULA 16  
ULA O5   O5   O 0 1 Y N N -4.631  0.056  9.548  -14.814 -21.314 15.790 O5   ULA 17  
ULA N1   N1   N 0 1 Y N N -6.549  -0.093 10.690 -15.033 -19.795 17.441 N1   ULA 18  
ULA C12  C12  C 0 1 Y N N -5.834  0.699  9.924  -15.639 -20.443 16.461 C12  ULA 19  
ULA C13  C13  C 0 1 Y N N -5.968  2.026  9.456  -16.983 -20.263 16.155 C13  ULA 20  
ULA C14  C14  C 0 1 Y N N -5.285  2.931  8.662  -17.713 -21.005 15.262 C14  ULA 21  
ULA O6   O6   O 0 1 Y N N -5.835  4.184  8.604  -18.990 -20.529 15.271 O6   ULA 22  
ULA N2   N2   N 0 1 Y N N -7.029  2.810  9.926  -17.778 -19.305 16.729 N2   ULA 23  
ULA C15  C15  C 0 1 Y N N -6.970  4.014  9.427  -18.966 -19.495 16.179 C15  ULA 24  
ULA C16  C16  C 0 1 Y N N -7.745  5.180  9.619  -20.070 -18.713 16.493 C16  ULA 25  
ULA N3   N3   N 0 1 Y N N -8.720  5.225  10.621 -20.006 -17.585 17.265 N3   ULA 26  
ULA C17  C17  C 0 1 Y N N -7.545  6.339  8.948  -21.362 -18.931 16.096 C17  ULA 27  
ULA O7   O7   O 0 1 Y N N -8.419  7.231  9.483  -22.129 -17.938 16.622 O7   ULA 28  
ULA C18  C18  C 0 1 Y N N -9.075  6.473  10.432 -21.252 -17.125 17.325 C18  ULA 29  
ULA C19  C19  C 0 1 N N N -10.095 6.957  11.328 -21.696 -15.950 17.996 C19  ULA 30  
ULA C20  C20  C 0 1 N N N -10.670 6.324  12.333 -20.812 -15.093 18.527 C20  ULA 31  
ULA C21  C21  C 0 1 N N N -11.672 6.959  13.225 -21.182 -13.819 19.236 C21  ULA 32  
ULA C22  C22  C 0 1 N N S -11.285 7.008  14.723 -21.043 -12.549 18.377 C22  ULA 33  
ULA O8   O8   O 0 1 N N N -12.329 7.074  15.662 -22.154 -12.505 17.473 O8   ULA 34  
ULA C46  C46  C 0 1 N N N -13.070 5.880  15.903 -23.383 -12.468 18.176 C46  ULA 35  
ULA C23  C23  C 0 1 N N R -10.158 8.008  14.968 -19.723 -12.384 17.582 C23  ULA 36  
ULA C37  C37  C 0 1 N N N -10.797 9.366  15.162 -19.751 -11.075 16.771 C37  ULA 37  
ULA C24  C24  C 0 1 N N S -9.146  7.656  16.081 -18.442 -12.497 18.450 C24  ULA 38  
ULA C25  C25  C 0 1 N N N -8.216  8.768  16.481 -18.291 -11.388 19.489 C25  ULA 39  
ULA C26  C26  C 0 1 N N S -7.109  8.240  17.412 -16.991 -11.515 20.296 C26  ULA 40  
ULA O9   O9   O 0 1 N N N -7.801  7.927  18.638 -16.944 -12.787 20.939 O9   ULA 41  
ULA C45  C45  C 0 1 N N N -7.199  6.968  19.511 -15.738 -12.953 21.668 C45  ULA 42  
ULA C27  C27  C 0 1 N N S -5.928  9.202  17.494 -16.833 -10.401 21.364 C27  ULA 43  
ULA C38  C38  C 0 1 N N N -5.056  9.135  16.259 -16.793 -8.997  20.746 C38  ULA 44  
ULA C28  C28  C 0 1 N N N -6.217  10.597 17.968 -17.974 -10.516 22.402 C28  ULA 45  
ULA C29  C29  C 0 1 N N N -5.201  11.568 18.543 -17.885 -9.484  23.527 C29  ULA 46  
ULA C30  C30  C 0 1 N N N -5.370  13.053 18.332 -19.063 -9.567  24.486 C30  ULA 47  
ULA O10  O10  O 0 1 N N N -6.158  13.514 17.469 -20.093 -8.912  24.322 O10  ULA 48  
ULA C31  C31  C 0 1 N N S -4.365  13.768 19.238 -18.906 -10.524 25.671 C31  ULA 49  
ULA C39  C39  C 0 1 N N N -4.569  13.453 20.718 -18.214 -9.768  26.802 C39  ULA 50  
ULA C32  C32  C 0 1 N N S ?       ?      ?      -20.292 -11.093 26.050 C32  ULA 51  
ULA C33  C33  C 0 1 N N R ?       ?      ?      -20.288 -12.125 27.207 C33  ULA 52  
ULA C40  C40  C 0 1 N N N ?       ?      ?      -21.659 -12.756 27.468 C40  ULA 53  
ULA C34  C34  C 0 1 N N N ?       ?      ?      -19.791 -11.479 28.483 C34  ULA 54  
ULA C35  C35  C 0 1 N N N ?       ?      ?      -18.690 -11.871 29.137 C35  ULA 55  
ULA N4   N4   N 0 1 N N R ?       ?      ?      -18.176 -11.350 30.280 N4   ULA 56  
ULA C42  C42  C 0 1 N N N ?       ?      ?      -18.810 -10.230 30.972 C42  ULA 57  
ULA C41  C41  C 0 1 N N N ?       ?      ?      -16.971 -11.891 30.908 C41  ULA 58  
ULA O12  O12  O 0 1 N N N ?       ?      ?      -15.858 -11.803 30.027 O12  ULA 59  
ULA O11  O11  O 0 1 N N N ?       ?      ?      -20.860 -11.684 24.875 O11  ULA 60  
ULA C43  C43  C 0 1 N N N ?       ?      ?      -20.175 -12.745 24.365 C43  ULA 61  
ULA O13  O13  O 0 1 N N N ?       ?      ?      -19.143 -13.227 24.812 O13  ULA 62  
ULA C44  C44  C 0 1 N N N ?       ?      ?      -20.882 -13.257 23.147 C44  ULA 63  
ULA H61  1H6  H 0 1 N N N -5.939  -0.279 14.847 -13.395 -16.871 19.005 H61  ULA 64  
ULA H62  2H6  H 0 1 N N N -6.744  0.585  13.359 -11.660 -16.512 19.084 H62  ULA 65  
ULA H51  1H5  H 0 1 N N N -8.668  0.153  14.937 -12.595 -14.413 18.721 H51  ULA 66  
ULA H52  2H5  H 0 1 N N N -7.134  0.616  16.016 -12.017 -14.877 17.122 H52  ULA 67  
ULA H41  1H4  H 0 1 N N N -6.952  2.413  15.041 -14.382 -15.633 16.549 H41  ULA 68  
ULA H42  2H4  H 0 1 N N N -8.660  1.887  14.122 -14.888 -15.090 18.155 H42  ULA 69  
ULA H3   H3   H 0 1 N N N -8.930  2.534  16.743 -13.561 -13.275 16.075 H3   ULA 70  
ULA HO3  HO3  H 0 1 N N N -10.698 3.144  15.706 -14.900 -11.844 17.676 HO3  ULA 71  
ULA H21  1H2  H 0 1 N N N -7.085  4.016  16.355 -15.758 -13.928 15.189 H21  ULA 72  
ULA H22A 2H2  H 0 0 N N N -7.826  4.480  14.729 -15.774 -12.249 15.702 H22A ULA 73  
ULA H81  1H8  H 0 1 N N N -5.261  -1.961 13.347 -11.211 -19.377 16.916 H81  ULA 74  
ULA H82  2H8  H 0 1 N N N -6.659  -3.242 13.473 -10.862 -18.681 18.490 H82  ULA 75  
ULA H9   H9   H 0 1 N N N -7.280  -2.720 11.277 -13.278 -19.216 19.187 H9   ULA 76  
ULA H361 1H36 H 0 0 N N N -5.513  -3.840 10.079 -11.026 -20.721 19.391 H361 ULA 77  
ULA H362 2H36 H 0 0 N N N -4.687  -3.986 11.668 -12.590 -21.185 20.088 H362 ULA 78  
ULA H363 3H36 H 0 0 N N N -6.339  -4.656 11.450 -12.078 -21.861 18.529 H363 ULA 79  
ULA H11  H11  H 0 1 N N N -3.958  -1.919 10.049 -12.808 -21.804 16.030 H11  ULA 80  
ULA H14  H14  H 0 1 N N N -4.384  2.668  8.127  -17.517 -21.837 14.602 H14  ULA 81  
ULA H17  H17  H 0 1 N N N -6.837  6.517  8.152  -21.876 -19.671 15.500 H17  ULA 82  
ULA H19  H19  H 0 1 N N N -10.432 7.968  11.154 -22.761 -15.751 18.042 H19  ULA 83  
ULA H20  H20  H 0 1 N N N -10.399 5.295  12.515 -19.748 -15.303 18.463 H20  ULA 84  
ULA H211 1H21 H 0 0 N N N -11.812 7.995  12.884 -22.214 -13.893 19.600 H211 ULA 85  
ULA H212 2H21 H 0 0 N N N -12.578 6.339  13.161 -20.547 -13.734 20.126 H212 ULA 86  
ULA H22  H22  H 0 1 N N N -10.902 5.998  14.933 -21.174 -11.685 19.040 H22  ULA 87  
ULA H461 1H46 H 0 0 N N N -13.261 5.367  14.949 -24.200 -12.728 17.498 H461 ULA 88  
ULA H462 2H46 H 0 0 N N N -12.493 5.218  16.566 -23.540 -11.467 18.585 H462 ULA 89  
ULA H463 3H46 H 0 0 N N N -14.028 6.133  16.381 -23.347 -13.192 18.994 H463 ULA 90  
ULA H23  H23  H 0 1 N N N -9.507  7.989  14.082 -19.685 -13.175 16.821 H23  ULA 91  
ULA H371 1H37 H 0 0 N N N -10.952 9.549  16.236 -18.737 -10.780 16.482 H371 ULA 92  
ULA H372 2H37 H 0 0 N N N -10.138 10.144 14.749 -20.346 -11.198 15.862 H372 ULA 93  
ULA H373 3H37 H 0 0 N N N -11.766 9.393  14.642 -20.189 -10.265 17.363 H373 ULA 94  
ULA H24  H24  H 0 1 N N N -9.648  7.520  17.050 -18.419 -13.452 18.985 H24  ULA 95  
ULA H251 1H25 H 0 0 N N N -7.754  9.193  15.578 -19.153 -11.427 20.162 H251 ULA 96  
ULA H252 2H25 H 0 0 N N N -8.792  9.538  17.015 -18.319 -10.433 18.955 H252 ULA 97  
ULA H26  H26  H 0 1 N N N -6.600  7.333  17.053 -16.137 -11.460 19.609 H26  ULA 98  
ULA H451 1H45 H 0 0 N N N -7.044  6.024  18.968 -14.888 -12.915 20.982 H451 ULA 99  
ULA H452 2H45 H 0 0 N N N -6.230  7.351  19.864 -15.756 -13.913 22.190 H452 ULA 100 
ULA H453 3H45 H 0 0 N N N -7.860  6.792  20.373 -15.650 -12.145 22.398 H453 ULA 101 
ULA H27  H27  H 0 1 N N N -5.335  8.816  18.336 -15.881 -10.569 21.885 H27  ULA 102 
ULA H381 1H38 H 0 0 N N N -5.691  9.119  15.361 -16.694 -8.225  21.514 H381 ULA 103 
ULA H382 2H38 H 0 0 N N N -4.398  10.016 16.227 -17.699 -8.788  20.167 H382 ULA 104 
ULA H383 3H38 H 0 0 N N N -4.444  8.221  16.292 -15.933 -8.882  20.079 H383 ULA 105 
ULA H281 1H28 H 0 0 N N N -6.612  11.111 17.079 -17.991 -11.525 22.835 H281 ULA 106 
ULA H282 2H28 H 0 0 N N N -6.820  10.384 18.863 -18.935 -10.387 21.887 H282 ULA 107 
ULA H291 1H29 H 0 0 N N N -5.213  11.412 19.632 -17.868 -8.475  23.101 H291 ULA 108 
ULA H292 2H29 H 0 0 N N N -4.278  11.332 17.993 -16.976 -9.635  24.118 H292 ULA 109 
ULA H31  H31  H 0 1 N N N -3.903  14.713 19.559 -18.249 -11.338 25.342 H31  ULA 110 
ULA H391 1H39 H 0 0 N N N -4.618  12.363 20.858 -17.890 -8.773  26.477 H391 ULA 111 
ULA H392 2H39 H 0 0 N N N -3.728  13.860 21.299 -18.891 -9.632  27.653 H392 ULA 112 
ULA H393 3H39 H 0 0 N N N -5.508  13.909 21.064 -17.337 -10.312 27.166 H393 ULA 113 
ULA H32  H32  H 0 1 N N N ?       ?      ?      -20.956 -10.263 26.326 H32  ULA 114 
ULA H33  H33  H 0 1 N N N ?       ?      ?      -19.597 -12.935 26.944 H33  ULA 115 
ULA H401 1H40 H 0 0 N N N ?       ?      ?      -22.006 -12.578 28.491 H401 ULA 116 
ULA H402 2H40 H 0 0 N N N ?       ?      ?      -21.636 -13.837 27.300 H402 ULA 117 
ULA H403 3H40 H 0 0 N N N ?       ?      ?      -22.412 -12.338 26.790 H403 ULA 118 
ULA H34  H34  H 0 1 N N N ?       ?      ?      -20.371 -10.649 28.881 H34  ULA 119 
ULA H35  H35  H 0 1 N N N ?       ?      ?      -18.088 -12.694 28.767 H35  ULA 120 
ULA H421 1H42 H 0 0 N N N ?       ?      ?      -19.889 -10.391 31.037 H421 ULA 121 
ULA H422 2H42 H 0 0 N N N ?       ?      ?      -18.625 -9.298  30.431 H422 ULA 122 
ULA H423 3H42 H 0 0 N N N ?       ?      ?      -18.407 -10.134 31.983 H423 ULA 123 
ULA H411 1H41 H 0 0 N N N ?       ?      ?      -17.114 -12.943 31.180 H411 ULA 124 
ULA H412 2H41 H 0 0 N N N ?       ?      ?      -16.730 -11.344 31.826 H412 ULA 125 
ULA HO21 1HO2 H 0 0 N N N ?       ?      ?      -15.093 -12.178 30.495 HO21 ULA 126 
ULA H441 1H44 H 0 0 N N N ?       ?      ?      -20.919 -12.476 22.384 H441 ULA 127 
ULA H442 2H44 H 0 0 N N N ?       ?      ?      -21.891 -13.584 23.413 H442 ULA 128 
ULA H443 3H44 H 0 0 N N N ?       ?      ?      -20.335 -14.114 22.743 H443 ULA 129 
# 
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 
ULA O4  C7   DOUB N N 1   
ULA C7  C6   SING N N 2   
ULA C7  C8   SING N N 3   
ULA C6  C5   SING N N 4   
ULA C6  H61  SING N N 5   
ULA C6  H62  SING N N 6   
ULA C5  C4   SING N N 7   
ULA C5  H51  SING N N 8   
ULA C5  H52  SING N N 9   
ULA C4  C3   SING N N 10  
ULA C4  H41  SING N N 11  
ULA C4  H42  SING N N 12  
ULA C3  O3   SING N N 13  
ULA C3  C2   SING N N 14  
ULA C3  H3   SING N N 15  
ULA O3  HO3  SING N N 16  
ULA C2  C1   SING N N 17  
ULA C2  H21  SING N N 18  
ULA C2  H22A SING N N 19  
ULA C1  O1   DOUB N N 20  
ULA C1  O2   SING N N 21  
ULA O2  C24  SING N N 22  
ULA C8  C9   SING N N 23  
ULA C8  H81  SING N N 24  
ULA C8  H82  SING N N 25  
ULA C9  C36  SING N N 26  
ULA C9  C10  SING N N 27  
ULA C9  H9   SING N N 28  
ULA C36 H361 SING N N 29  
ULA C36 H362 SING N N 30  
ULA C36 H363 SING N N 31  
ULA C10 C11  DOUB Y N 32  
ULA C10 N1   SING Y N 33  
ULA C11 O5   SING Y N 34  
ULA C11 H11  SING N N 35  
ULA O5  C12  SING Y N 36  
ULA N1  C12  DOUB Y N 37  
ULA C12 C13  SING N N 38  
ULA C13 C14  DOUB Y N 39  
ULA C13 N2   SING Y N 40  
ULA C14 O6   SING Y N 41  
ULA C14 H14  SING N N 42  
ULA O6  C15  SING Y N 43  
ULA N2  C15  DOUB Y N 44  
ULA C15 C16  SING N N 45  
ULA C16 N3   SING Y N 46  
ULA C16 C17  DOUB Y N 47  
ULA N3  C18  DOUB Y N 48  
ULA C17 O7   SING Y N 49  
ULA C17 H17  SING N N 50  
ULA O7  C18  SING Y N 51  
ULA C18 C19  SING N N 52  
ULA C19 C20  DOUB N E 53  
ULA C19 H19  SING N N 54  
ULA C20 C21  SING N N 55  
ULA C20 H20  SING N N 56  
ULA C21 C22  SING N N 57  
ULA C21 H211 SING N N 58  
ULA C21 H212 SING N N 59  
ULA C22 O8   SING N N 60  
ULA C22 C23  SING N N 61  
ULA C22 H22  SING N N 62  
ULA O8  C46  SING N N 63  
ULA C46 H461 SING N N 64  
ULA C46 H462 SING N N 65  
ULA C46 H463 SING N N 66  
ULA C23 C37  SING N N 67  
ULA C23 C24  SING N N 68  
ULA C23 H23  SING N N 69  
ULA C37 H371 SING N N 70  
ULA C37 H372 SING N N 71  
ULA C37 H373 SING N N 72  
ULA C24 C25  SING N N 73  
ULA C24 H24  SING N N 74  
ULA C25 C26  SING N N 75  
ULA C25 H251 SING N N 76  
ULA C25 H252 SING N N 77  
ULA C26 O9   SING N N 78  
ULA C26 C27  SING N N 79  
ULA C26 H26  SING N N 80  
ULA O9  C45  SING N N 81  
ULA C45 H451 SING N N 82  
ULA C45 H452 SING N N 83  
ULA C45 H453 SING N N 84  
ULA C27 C38  SING N N 85  
ULA C27 C28  SING N N 86  
ULA C27 H27  SING N N 87  
ULA C38 H381 SING N N 88  
ULA C38 H382 SING N N 89  
ULA C38 H383 SING N N 90  
ULA C28 C29  SING N N 91  
ULA C28 H281 SING N N 92  
ULA C28 H282 SING N N 93  
ULA C29 C30  SING N N 94  
ULA C29 H291 SING N N 95  
ULA C29 H292 SING N N 96  
ULA C30 O10  DOUB N N 97  
ULA C30 C31  SING N N 98  
ULA C31 C39  SING N N 99  
ULA C31 C32  SING N N 100 
ULA C31 H31  SING N N 101 
ULA C39 H391 SING N N 102 
ULA C39 H392 SING N N 103 
ULA C39 H393 SING N N 104 
ULA C32 C33  SING N N 105 
ULA C32 O11  SING N N 106 
ULA C32 H32  SING N N 107 
ULA C33 C40  SING N N 108 
ULA C33 C34  SING N N 109 
ULA C33 H33  SING N N 110 
ULA C40 H401 SING N N 111 
ULA C40 H402 SING N N 112 
ULA C40 H403 SING N N 113 
ULA C34 C35  DOUB N N 114 
ULA C34 H34  SING N N 115 
ULA C35 N4   SING N N 116 
ULA C35 H35  SING N N 117 
ULA N4  C42  SING N N 118 
ULA N4  C41  SING N N 119 
ULA C42 H421 SING N N 120 
ULA C42 H422 SING N N 121 
ULA C42 H423 SING N N 122 
ULA C41 O12  SING N N 123 
ULA C41 H411 SING N N 124 
ULA C41 H412 SING N N 125 
ULA O12 HO21 SING N N 126 
ULA O11 C43  SING N N 127 
ULA C43 O13  DOUB N N 128 
ULA C43 C44  SING N N 129 
ULA C44 H441 SING N N 130 
ULA C44 H442 SING N N 131 
ULA C44 H443 SING N N 132 
# 
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 
ULA SMILES           ACDLabs              10.04 O=C(OC(C(/C=C\N(C)CO)C)C(C(=O)CCC(C)C(OC)CC4OC(=O)CC(O)CCCC(=O)CC(c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCC(OC)C4C)C)C)C 
ULA InChI            InChI                1.02b 
;InChI=1/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18?/t27-,28?,29-,30+,31+,34-,39-,40-,41-,44?/m0/s1
;
ULA InChIKey         InChI                1.02b DIOFXPZEAVIPDB-GSMFZUCRBM 
ULA SMILES_CANONICAL CACTVS               3.341 CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)CCCC(=O)C[C@H](C)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)[C@@H](C)CCC(=O)[C@@H](C)C(OC(C)=O)C(C)C=CN(C)CO 
ULA SMILES           CACTVS               3.341 CO[CH](C[CH]1OC(=O)C[CH](O)CCCC(=O)C[CH](C)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](OC)[CH]1C)n4)[CH](C)CCC(=O)[CH](C)C(OC(C)=O)C(C)C=CN(C)CO 
ULA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1CC(=O)CCC[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C\C=C\c2nc(co2)-c3nc(co3)-c4nc1co4)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@@H](C)[C@H]([C@H](C)C=C[N@](C)CO)OC(=O)C)OC)O 
ULA SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(=O)CCCC(CC(=O)OC(C(C(CC=Cc2nc(co2)-c3nc(co3)-c4nc1co4)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)CO)OC(=O)C)OC)O 
# 
_pdbx_chem_comp_identifier.comp_id           ULA 
_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        
;(2S,6S,7S)-8-[(10S,16S,20S,21R,22S,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-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-20-yl]-1-{3-[(hydroxymethyl)(methyl)amino]-1-methylprop-2-en-1-yl}-7-methoxy-2,6-dimethyl-3-oxooctyl acetate
;
# 
