data_VUK
# 
_chem_comp.id                                    VUK 
_chem_comp.name                                  "[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(E)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H58 N2 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "photoswitch-thapsigargin derivative AzTG-4" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-05 
_chem_comp.pdbx_modified_date                    2023-06-16 
_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                        830.959 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VUK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8OWA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
VUK C10 C1  C 0 1 Y N N -1.849 16.044 88.541 -6.719  -0.636 1.246  C10 VUK 1   
VUK C11 C2  C 0 1 Y N N -2.394 16.584 89.697 -7.676  -1.483 0.715  C11 VUK 2   
VUK C12 C3  C 0 1 Y N N -1.673 17.467 90.481 -8.948  -1.016 0.458  C12 VUK 3   
VUK C13 C4  C 0 1 Y N N -0.364 17.791 90.147 -9.270  0.315  0.736  C13 VUK 4   
VUK C18 C5  C 0 1 Y N N 0.802  22.426 93.674 -14.322 2.114  -0.296 C18 VUK 5   
VUK C19 C6  C 0 1 Y N N 2.028  22.699 93.107 -14.633 3.433  -0.018 C19 VUK 6   
VUK C20 C7  C 0 1 Y N N 2.510  21.897 92.096 -13.676 4.280  0.513  C20 VUK 7   
VUK C21 C8  C 0 1 Y N N 1.771  20.814 91.648 -12.404 3.814  0.769  C21 VUK 8   
VUK N   N1  N 0 1 N N N 0.403  18.793 90.818 -10.529 0.784  0.485  N   VUK 9   
VUK C   C9  C 0 1 N N N -5.457 10.666 83.731 0.595   -0.533 0.694  C   VUK 10  
VUK O   O1  O 0 1 N N N -6.947 8.868  83.486 1.654   1.426  -0.256 O   VUK 11  
VUK C1  C10 C 0 1 N N S -5.858 9.346  84.366 1.386   0.019  -0.494 C1  VUK 12  
VUK C14 C11 C 0 1 Y N N 0.218  17.175 89.046 -8.299  1.164  1.273  C14 VUK 13  
VUK C15 C12 C 0 1 Y N N -0.514 16.295 88.271 -7.031  0.684  1.524  C15 VUK 14  
VUK C16 C13 C 0 1 Y N N 0.535  20.531 92.218 -12.082 2.483  0.491  C16 VUK 15  
VUK C17 C14 C 0 1 Y N N 0.052  21.348 93.235 -13.055 1.632  -0.040 C17 VUK 16  
VUK C2  C15 C 0 1 N N N -8.129 9.526  83.325 0.590   2.232  -0.108 C2  VUK 17  
VUK C22 C16 C 0 1 N N R -4.199 8.972  87.130 0.884   -2.566 -1.960 C22 VUK 18  
VUK C23 C17 C 0 1 N N S -3.055 9.130  86.088 1.489   -3.044 -0.657 C23 VUK 19  
VUK C24 C18 C 0 1 N N N -2.121 8.351  88.017 0.854   -4.950 -1.635 C24 VUK 20  
VUK C25 C19 C 0 1 N N S -3.345 9.178  88.407 0.361   -3.867 -2.584 C25 VUK 21  
VUK C26 C20 C 0 1 N N N -3.993 8.720  89.712 0.952   -4.068 -3.981 C26 VUK 22  
VUK C27 C21 C 0 1 N N N -3.323 8.739  84.646 2.667   -2.178 -0.308 C27 VUK 23  
VUK C28 C22 C 0 1 N N N -2.408 8.758  83.672 3.778   -2.534 0.265  C28 VUK 24  
VUK C29 C23 C 0 1 N N N -0.957 9.135  83.727 4.139   -3.960 0.591  C29 VUK 25  
VUK C3  C24 C 0 1 N N N -9.003 8.774  82.383 0.790   3.705  0.141  C3  VUK 26  
VUK C30 C25 C 0 1 N N S -3.054 8.317  82.386 4.663   -1.350 0.565  C30 VUK 27  
VUK C31 C26 C 0 1 N N N -2.453 9.030  80.220 6.057   -1.890 2.428  C31 VUK 28  
VUK C32 C27 C 0 1 N N N -2.721 10.072 79.182 6.396   -1.864 3.858  C32 VUK 29  
VUK C33 C28 C 0 1 N N N -3.315 9.537  77.910 5.489   -1.160 4.834  C33 VUK 30  
VUK C34 C29 C 0 1 N N N -2.463 11.371 79.354 7.503   -2.461 4.291  C34 VUK 31  
VUK C35 C30 C 0 1 N N N -1.885 12.111 80.513 8.410   -3.165 3.314  C35 VUK 32  
VUK C36 C31 C 0 1 N N S -4.526 8.052  82.714 3.885   -0.103 0.117  C36 VUK 33  
VUK C37 C32 C 0 1 N N N -5.673 6.563  81.264 5.441   1.655  -0.296 C37 VUK 34  
VUK C38 C33 C 0 1 N N N -5.900 5.113  80.939 6.283   2.515  -1.202 C38 VUK 35  
VUK C39 C34 C 0 1 N N N -6.032 4.823  79.444 7.059   3.532  -0.364 C39 VUK 36  
VUK C4  C35 C 0 1 N N N -6.340 9.551  85.818 0.525   -0.108 -1.754 C4  VUK 37  
VUK C40 C36 C 0 1 N N N -7.297 5.403  78.826 7.915   4.405  -1.284 C40 VUK 38  
VUK C41 C37 C 0 1 N N N -7.386 5.263  77.314 8.691   5.423  -0.446 C41 VUK 39  
VUK C42 C38 C 0 1 N N N -7.627 3.843  76.833 9.546   6.296  -1.366 C42 VUK 40  
VUK C43 C39 C 0 1 N N N -7.858 3.732  75.335 10.322  7.313  -0.527 C43 VUK 41  
VUK C44 C40 C 0 1 N N N -8.185 2.326  74.887 11.177  8.186  -1.448 C44 VUK 42  
VUK C45 C41 C 0 1 N N R -4.708 8.315  84.221 2.671   -0.695 -0.574 C45 VUK 43  
VUK C5  C42 C 0 1 N N S -5.413 9.912  86.972 -0.120  -1.468 -1.825 C5  VUK 44  
VUK C6  C43 C 0 1 N N N -5.086 12.194 87.642 -2.179  -1.293 -0.638 C6  VUK 45  
VUK C7  C44 C 0 1 N N N -4.495 13.502 87.207 -3.046  -1.486 0.580  C7  VUK 46  
VUK C8  C45 C 0 1 N N N -3.449 14.062 88.163 -4.453  -0.959 0.292  C8  VUK 47  
VUK C9  C46 C 0 1 N N N -2.700 15.256 87.574 -5.333  -1.155 1.529  C9  VUK 48  
VUK N1  N2  N 0 1 N N N -0.198 19.401 91.732 -10.823 2.013  0.743  N1  VUK 49  
VUK O1  O2  O 0 1 N N N -8.417 10.553 83.865 -0.527  1.777  -0.176 O1  VUK 50  
VUK O10 O3  O 0 1 N N N -4.879 6.704  82.336 4.670   0.686  -0.815 O10 VUK 51  
VUK O11 O4  O 0 1 N N N -6.132 7.490  80.650 5.459   1.837  0.899  O11 VUK 52  
VUK O2  O5  O 0 1 N N N -4.870 11.243 86.720 -0.895  -1.684 -0.617 O2  VUK 53  
VUK O3  O6  O 0 1 N N N -5.674 12.008 88.673 -2.640  -0.786 -1.633 O3  VUK 54  
VUK O4  O7  O 0 1 N N N -4.771 7.664  87.188 1.951   -2.089 -2.783 O4  VUK 55  
VUK O5  O8  O 0 1 N N N -1.983 8.336  86.673 1.815   -4.440 -0.882 O5  VUK 56  
VUK O6  O9  O 0 1 N N N -2.900 10.522 88.534 -1.066  -3.858 -2.638 O6  VUK 57  
VUK O7  O10 O 0 1 N N N -1.351 7.778  88.735 0.448   -6.087 -1.585 O7  VUK 58  
VUK O8  O11 O 0 1 N N N -2.934 9.382  81.421 4.935   -1.284 1.990  O8  VUK 59  
VUK O9  O12 O 0 1 N N N -1.914 7.972  80.013 6.788   -2.457 1.641  O9  VUK 60  
VUK H1  H1  H 0 1 N N N -3.397 16.311 89.990 -7.426  -2.511 0.500  H1  VUK 61  
VUK H2  H2  H 0 1 N N N -2.129 17.906 91.356 -9.694  -1.678 0.043  H2  VUK 62  
VUK H3  H3  H 0 1 N N N 0.424  23.056 94.465 -15.074 1.459  -0.710 H3  VUK 63  
VUK H4  H4  H 0 1 N N N 2.610  23.540 93.455 -15.628 3.804  -0.217 H4  VUK 64  
VUK H5  H5  H 0 1 N N N 3.469  22.114 91.650 -13.926 5.309  0.727  H5  VUK 65  
VUK H6  H6  H 0 1 N N N 2.155  20.189 90.855 -11.658 4.476  1.183  H6  VUK 66  
VUK H8  H8  H 0 1 N N N -4.640 11.120 84.312 -0.414  -0.123 0.680  H8  VUK 67  
VUK H9  H9  H 0 1 N N N -5.119 10.489 82.699 0.548   -1.619 0.625  H9  VUK 68  
VUK H10 H10 H 0 1 N N N -6.322 11.346 83.722 1.090   -0.249 1.623  H10 VUK 69  
VUK H11 H11 H 0 1 N N N 1.247  17.385 88.794 -8.540  2.194  1.490  H11 VUK 70  
VUK H12 H12 H 0 1 N N N -0.037 15.795 87.441 -6.279  1.339  1.939  H12 VUK 71  
VUK H13 H13 H 0 1 N N N -0.909 21.141 93.683 -12.814 0.602  -0.257 H13 VUK 72  
VUK H14 H14 H 0 1 N N N -2.750 10.187 86.096 0.750   -2.964 0.141  H14 VUK 73  
VUK H15 H15 H 0 1 N N N -3.306 8.911  90.550 2.039   -4.121 -3.911 H15 VUK 74  
VUK H16 H16 H 0 1 N N N -4.929 9.276  89.871 0.570   -4.995 -4.407 H16 VUK 75  
VUK H17 H17 H 0 1 N N N -4.211 7.643  89.655 0.670   -3.230 -4.619 H17 VUK 76  
VUK H18 H18 H 0 1 N N N -0.691 9.424  84.755 4.670   -4.402 -0.253 H18 VUK 77  
VUK H19 H19 H 0 1 N N N -0.343 8.276  83.418 4.778   -3.981 1.473  H19 VUK 78  
VUK H20 H20 H 0 1 N N N -0.772 9.981  83.049 3.230   -4.529 0.786  H20 VUK 79  
VUK H21 H21 H 0 1 N N N -9.956 9.309  82.260 1.857   3.928  0.169  H21 VUK 80  
VUK H22 H22 H 0 1 N N N -8.502 8.688  81.407 0.321   4.276  -0.660 H22 VUK 81  
VUK H23 H23 H 0 1 N N N -9.196 7.769  82.786 0.337   3.977  1.095  H23 VUK 82  
VUK H24 H24 H 0 1 N N N -2.581 7.394  82.020 5.597   -1.429 0.009  H24 VUK 83  
VUK H25 H25 H 0 1 N N N -3.439 8.447  77.993 5.795   -0.118 4.930  H25 VUK 84  
VUK H26 H26 H 0 1 N N N -4.295 10.006 77.738 4.461   -1.205 4.473  H26 VUK 85  
VUK H27 H27 H 0 1 N N N -2.646 9.767  77.068 5.554   -1.648 5.807  H27 VUK 86  
VUK H28 H28 H 0 1 N N N -2.717 11.993 78.508 7.752   -2.442 5.341  H28 VUK 87  
VUK H29 H29 H 0 1 N N N -1.827 13.183 80.273 9.259   -3.591 3.849  H29 VUK 88  
VUK H30 H30 H 0 1 N N N -2.525 11.967 81.396 7.858   -3.962 2.815  H30 VUK 89  
VUK H31 H31 H 0 1 N N N -0.876 11.728 80.726 8.768   -2.452 2.572  H31 VUK 90  
VUK H32 H32 H 0 1 N N N -5.145 8.770  82.157 3.588   0.497  0.978  H32 VUK 91  
VUK H33 H33 H 0 1 N N N -6.825 4.788  81.437 6.984   1.886  -1.751 H33 VUK 92  
VUK H34 H34 H 0 1 N N N -5.050 4.534  81.330 5.639   3.040  -1.907 H34 VUK 93  
VUK H35 H35 H 0 1 N N N -6.041 3.733  79.300 6.358   4.161  0.185  H35 VUK 94  
VUK H36 H36 H 0 1 N N N -5.162 5.254  78.927 7.704   3.006  0.341  H36 VUK 95  
VUK H37 H37 H 0 1 N N N -7.091 10.354 85.774 -0.251  0.658  -1.737 H37 VUK 96  
VUK H38 H38 H 0 1 N N N -6.827 8.608  86.108 1.153   0.038  -2.634 H38 VUK 97  
VUK H39 H39 H 0 1 N N N -7.340 6.474  79.074 8.616   3.776  -1.833 H39 VUK 98  
VUK H40 H40 H 0 1 N N N -8.162 4.889  79.270 7.270   4.931  -1.989 H40 VUK 99  
VUK H41 H41 H 0 1 N N N -6.441 5.619  76.878 7.990   6.051  0.103  H41 VUK 100 
VUK H42 H42 H 0 1 N N N -8.214 5.893  76.957 9.335   4.897  0.259  H42 VUK 101 
VUK H43 H43 H 0 1 N N N -8.513 3.448  77.351 10.247  5.667  -1.915 H43 VUK 102 
VUK H44 H44 H 0 1 N N N -6.748 3.235  77.094 8.901   6.821  -2.070 H44 VUK 103 
VUK H45 H45 H 0 1 N N N -6.946 4.062  74.815 9.621   7.942  0.021  H45 VUK 104 
VUK H46 H46 H 0 1 N N N -8.695 4.390  75.060 10.967  6.788  0.177  H46 VUK 105 
VUK H47 H47 H 0 1 N N N -8.340 2.314  73.798 11.730  8.911  -0.850 H47 VUK 106 
VUK H48 H48 H 0 1 N N N -7.352 1.656  75.146 11.879  7.557  -1.997 H48 VUK 107 
VUK H49 H49 H 0 1 N N N -9.101 1.984  75.391 10.533  8.712  -2.152 H49 VUK 108 
VUK H50 H50 H 0 1 N N N -4.988 7.380  84.728 2.934   -0.644 -1.631 H50 VUK 109 
VUK H51 H51 H 0 1 N N N -5.988 9.911  87.910 -0.791  -1.496 -2.683 H51 VUK 110 
VUK H52 H52 H 0 1 N N N -4.022 13.357 86.224 -3.098  -2.547 0.825  H52 VUK 111 
VUK H53 H53 H 0 1 N N N -5.309 14.236 87.118 -2.618  -0.939 1.420  H53 VUK 112 
VUK H54 H54 H 0 1 N N N -3.951 14.382 89.088 -4.401  0.102  0.048  H54 VUK 113 
VUK H55 H55 H 0 1 N N N -2.723 13.269 88.395 -4.881  -1.505 -0.548 H55 VUK 114 
VUK H56 H56 H 0 1 N N N -2.043 14.881 86.775 -4.905  -0.608 2.369  H56 VUK 115 
VUK H57 H57 H 0 1 N N N -3.445 15.942 87.144 -5.385  -2.215 1.774  H57 VUK 116 
VUK H59 H59 H 0 1 N N N -5.458 7.647  87.844 1.685   -1.881 -3.689 H59 VUK 117 
VUK H60 H60 H 0 1 N N N -2.382 10.611 89.325 -1.450  -4.657 -3.025 H60 VUK 118 
# 
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 
VUK C44 C43 SING N N 1   
VUK C43 C42 SING N N 2   
VUK C42 C41 SING N N 3   
VUK C41 C40 SING N N 4   
VUK C33 C32 SING N N 5   
VUK C40 C39 SING N N 6   
VUK C32 C34 DOUB N Z 7   
VUK C32 C31 SING N N 8   
VUK C34 C35 SING N N 9   
VUK C39 C38 SING N N 10  
VUK O9  C31 DOUB N N 11  
VUK C31 O8  SING N N 12  
VUK O11 C37 DOUB N N 13  
VUK C38 C37 SING N N 14  
VUK C37 O10 SING N N 15  
VUK O8  C30 SING N N 16  
VUK O10 C36 SING N N 17  
VUK C3  C2  SING N N 18  
VUK C30 C36 SING N N 19  
VUK C30 C28 SING N N 20  
VUK C36 C45 SING N N 21  
VUK C2  O   SING N N 22  
VUK C2  O1  DOUB N N 23  
VUK O   C1  SING N N 24  
VUK C28 C29 SING N N 25  
VUK C28 C27 DOUB N N 26  
VUK C   C1  SING N N 27  
VUK C45 C1  SING N N 28  
VUK C45 C27 SING N N 29  
VUK C1  C4  SING N N 30  
VUK C27 C23 SING N N 31  
VUK C4  C5  SING N N 32  
VUK C23 O5  SING N N 33  
VUK C23 C22 SING N N 34  
VUK O5  C24 SING N N 35  
VUK O2  C5  SING N N 36  
VUK O2  C6  SING N N 37  
VUK C5  C22 SING N N 38  
VUK C22 O4  SING N N 39  
VUK C22 C25 SING N N 40  
VUK C7  C6  SING N N 41  
VUK C7  C8  SING N N 42  
VUK C9  C8  SING N N 43  
VUK C9  C10 SING N N 44  
VUK C6  O3  DOUB N N 45  
VUK C24 C25 SING N N 46  
VUK C24 O7  DOUB N N 47  
VUK C15 C10 DOUB Y N 48  
VUK C15 C14 SING Y N 49  
VUK C25 O6  SING N N 50  
VUK C25 C26 SING N N 51  
VUK C10 C11 SING Y N 52  
VUK C14 C13 DOUB Y N 53  
VUK C11 C12 DOUB Y N 54  
VUK C13 C12 SING Y N 55  
VUK C13 N   SING N N 56  
VUK N   N1  DOUB N N 57  
VUK C21 C20 DOUB Y N 58  
VUK C21 C16 SING Y N 59  
VUK N1  C16 SING N N 60  
VUK C20 C19 SING Y N 61  
VUK C16 C17 DOUB Y N 62  
VUK C19 C18 DOUB Y N 63  
VUK C17 C18 SING Y N 64  
VUK C11 H1  SING N N 65  
VUK C12 H2  SING N N 66  
VUK C18 H3  SING N N 67  
VUK C19 H4  SING N N 68  
VUK C20 H5  SING N N 69  
VUK C21 H6  SING N N 70  
VUK C   H8  SING N N 71  
VUK C   H9  SING N N 72  
VUK C   H10 SING N N 73  
VUK C14 H11 SING N N 74  
VUK C15 H12 SING N N 75  
VUK C17 H13 SING N N 76  
VUK C23 H14 SING N N 77  
VUK C26 H15 SING N N 78  
VUK C26 H16 SING N N 79  
VUK C26 H17 SING N N 80  
VUK C29 H18 SING N N 81  
VUK C29 H19 SING N N 82  
VUK C29 H20 SING N N 83  
VUK C3  H21 SING N N 84  
VUK C3  H22 SING N N 85  
VUK C3  H23 SING N N 86  
VUK C30 H24 SING N N 87  
VUK C33 H25 SING N N 88  
VUK C33 H26 SING N N 89  
VUK C33 H27 SING N N 90  
VUK C34 H28 SING N N 91  
VUK C35 H29 SING N N 92  
VUK C35 H30 SING N N 93  
VUK C35 H31 SING N N 94  
VUK C36 H32 SING N N 95  
VUK C38 H33 SING N N 96  
VUK C38 H34 SING N N 97  
VUK C39 H35 SING N N 98  
VUK C39 H36 SING N N 99  
VUK C4  H37 SING N N 100 
VUK C4  H38 SING N N 101 
VUK C40 H39 SING N N 102 
VUK C40 H40 SING N N 103 
VUK C41 H41 SING N N 104 
VUK C41 H42 SING N N 105 
VUK C42 H43 SING N N 106 
VUK C42 H44 SING N N 107 
VUK C43 H45 SING N N 108 
VUK C43 H46 SING N N 109 
VUK C44 H47 SING N N 110 
VUK C44 H48 SING N N 111 
VUK C44 H49 SING N N 112 
VUK C45 H50 SING N N 113 
VUK C5  H51 SING N N 114 
VUK C7  H52 SING N N 115 
VUK C7  H53 SING N N 116 
VUK C8  H54 SING N N 117 
VUK C8  H55 SING N N 118 
VUK C9  H56 SING N N 119 
VUK C9  H57 SING N N 120 
VUK O4  H59 SING N N 121 
VUK O6  H60 SING N N 122 
# 
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 
VUK InChI            InChI                1.06  "InChI=1S/C46H58N2O12/c1-8-10-11-12-16-21-36(51)57-40-38-37(29(4)39(40)58-42(52)28(3)9-2)41-46(55,45(7,54)43(53)59-41)34(27-44(38,6)60-30(5)49)56-35(50)22-17-18-31-23-25-33(26-24-31)48-47-32-19-14-13-15-20-32/h9,13-15,19-20,23-26,34,38-41,54-55H,8,10-12,16-18,21-22,27H2,1-7H3/b28-9-,48-47+/t34-,38+,39-,40-,41-,44-,45+,46+/m0/s1" 
VUK InChIKey         InChI                1.06  NGXFGRHJQLJRQJ-RCNCXLEOSA-N                                                                                                                                                                                                                                                                                                                
VUK SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C"                                                                                                                                                                                        
VUK SMILES           CACTVS               3.385 "CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C"                                                                                                                                                                                                        
VUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCc4ccc(cc4)/N=N/c5ccccc5)([C@](C(=O)O3)(C)O)O"                                                                                                                                                                                          
VUK SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)(C(C(=O)O3)(C)O)O"                                                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           VUK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-3,3~{a}-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(~{E})-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate" 
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_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      VUK 
_pdbx_chem_comp_synonyms.name         "photoswitch-thapsigargin derivative AzTG-4" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VUK "Create component" 2023-05-03 PDBE 
VUK "Initial release"  2023-06-21 RCSB 
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