data_ZKE
# 
_chem_comp.id                                    ZKE 
_chem_comp.name                                  "Mevaldyl-Coenzyme A" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H46 N7 O20 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-27 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        913.675 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZKE 
_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        8SZ6 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ZKE C1  C2A  C 0 1 Y N N N N N 67.539 125.252 110.992 8.457   6.765  -1.580 C1  ZKE 1   
ZKE C2  C4A  C 0 1 Y N N N N N 67.985 123.863 109.326 7.545   4.972  -0.469 C2  ZKE 2   
ZKE O1  O1A  O 0 1 N N N N N N 66.556 119.441 103.580 6.177   -3.558 1.798  O1  ZKE 3   
ZKE O2  O2A  O 0 1 N N N N N N 66.651 121.823 103.736 4.937   -1.688 2.954  O2  ZKE 4   
ZKE C3  C1   C 0 1 N N R N N N 83.031 127.147 107.966 -12.853 1.372  0.012  C3  ZKE 5   
ZKE C4  C2   C 0 1 N N N N N N 83.596 125.762 108.373 -14.129 1.926  -0.626 C4  ZKE 6   
ZKE C5  C2P  C 0 1 N N N N N N 80.281 126.710 108.874 -10.410 -0.023 -0.371 C5  ZKE 7   
ZKE C6  C3   C 0 1 N N S N N N 84.202 124.867 107.269 -15.154 2.233  0.468  C6  ZKE 8   
ZKE C7  C3P  C 0 1 N N N N N N 79.852 125.244 108.871 -9.339  -0.520 -1.344 C7  ZKE 9   
ZKE C8  C4   C 0 1 N N N N N N 84.828 123.693 108.005 -16.472 2.668  -0.177 C8  ZKE 10  
ZKE C9  C5   C 0 1 N N N N N N 85.623 122.755 107.074 -17.482 2.971  0.900  C9  ZKE 11  
ZKE C10 C5A  C 0 1 Y N N N N N 67.963 124.903 108.348 6.708   5.852  0.240  C10 ZKE 12  
ZKE C11 C5P  C 0 1 N N N N N N 78.407 123.943 107.264 -7.250  -1.771 -1.258 C11 ZKE 13  
ZKE C12 C6   C 0 1 N N N N N N 83.115 124.390 106.295 -15.389 0.979  1.312  C12 ZKE 14  
ZKE C13 C6A  C 0 1 Y N N N N N 67.734 126.137 108.854 6.807   7.226  -0.034 C13 ZKE 15  
ZKE C14 C6P  C 0 1 N N N N N N 77.187 124.063 106.336 -6.183  -2.513 -0.495 C14 ZKE 16  
ZKE C15 C7P  C 0 1 N N N N N N 77.031 122.784 105.485 -5.112  -3.010 -1.468 C15 ZKE 17  
ZKE C16 C8A  C 0 1 Y N N N N N 68.406 123.056 107.283 6.266   3.843  0.929  C16 ZKE 18  
ZKE C17 C9P  C 0 1 N N N N N N 74.623 122.046 105.234 -3.023  -4.261 -1.381 C17 ZKE 19  
ZKE N1  N1A  N 0 1 Y N N N N N 67.494 126.278 110.136 7.688   7.629  -0.943 N1  ZKE 20  
ZKE N2  N3A  N 0 1 Y N N N N N 67.761 123.976 110.627 8.396   5.469  -1.361 N2  ZKE 21  
ZKE N3  N4P  N 0 1 N N N N N N 78.737 125.137 107.971 -8.302  -1.241 -0.603 N3  ZKE 22  
ZKE N4  N6A  N 0 1 N N N N N N 67.703 127.307 108.017 6.009   8.140  0.633  N4  ZKE 23  
ZKE N5  N7A  N 0 1 Y N N N N N 68.265 124.383 106.978 5.952   5.098  1.073  N5  ZKE 24  
ZKE N6  N8P  N 0 1 N N N N N N 75.749 122.859 104.815 -4.075  -3.731 -0.726 N6  ZKE 25  
ZKE N7  N9A  N 0 1 Y N N N N N 68.222 122.848 108.549 7.240   3.714  -0.016 N7  ZKE 26  
ZKE O3  O2   O 0 1 N N N N N N 83.113 128.020 109.090 -12.250 2.381  0.824  O3  ZKE 27  
ZKE O4  O3   O 0 1 N N N N N N 86.150 123.170 106.023 -17.178 2.850  2.063  O4  ZKE 28  
ZKE O5  O3A  O 0 1 N N N N N N 68.798 120.401 103.445 3.977   -2.836 0.793  O5  ZKE 29  
ZKE O6  O4   O 0 1 N N N N N N 85.675 121.541 107.317 -18.718 3.374  0.567  O6  ZKE 30  
ZKE O7  O4A  O 0 1 N N N N N N 70.937 120.830 102.157 3.595   -5.417 0.469  O7  ZKE 31  
ZKE O8  O5A  O 0 1 N N N N N N 69.359 122.578 102.035 2.610   -4.179 2.436  O8  ZKE 32  
ZKE O9  O5P  O 0 1 N N N N N N 79.043 122.934 107.465 -7.163  -1.652 -2.461 O9  ZKE 33  
ZKE O10 O6A  O 0 1 N N N N N N 70.502 122.140 104.315 1.589   -3.743 0.169  O10 ZKE 34  
ZKE O11 O7   O 0 1 N N N N N N 85.195 125.599 106.534 -14.661 3.283  1.301  O11 ZKE 35  
ZKE O12 O7A  O 0 1 N N N N N N 64.050 118.379 107.051 11.172  -1.845 0.049  O12 ZKE 36  
ZKE O13 O8A  O 0 1 N N N N N N 63.632 118.643 109.496 12.556  0.251  0.298  O13 ZKE 37  
ZKE O14 O9A  O 0 1 N N N N N N 63.858 120.499 107.974 12.208  -0.889 -2.046 O14 ZKE 38  
ZKE O15 O9P  O 0 1 N N N N N N 74.676 121.270 106.159 -2.982  -4.223 -2.592 O15 ZKE 39  
ZKE P1  P1A  P 0 1 N N N N N N 67.312 120.565 104.117 5.321   -2.376 1.551  P1  ZKE 40  
ZKE P2  P2A  P 0 1 N N N N N N 69.875 121.516 102.919 2.936   -4.047 0.999  P2  ZKE 41  
ZKE S1  S1P  S 0 1 N N N N N N 81.277 127.063 107.394 -11.694 0.870  -1.290 S1  ZKE 42  
ZKE C18 C1*A C 0 0 N N R N N N 68.374 121.556 109.115 7.856   2.461  -0.460 C18 ZKE 43  
ZKE C19 C10P C 0 0 N N R N N N 73.346 122.283 104.448 -1.899  -4.902 -0.608 C19 ZKE 44  
ZKE C20 C11P C 0 0 N N N N N N 72.344 123.128 105.216 -0.660  -4.006 -0.674 C20 ZKE 45  
ZKE C21 C12P C 0 0 N N N N N N 71.170 123.343 104.279 0.433   -4.580 0.230  C21 ZKE 46  
ZKE C22 C13P C 0 0 N N N N N N 72.893 124.529 105.573 -0.150  -3.946 -2.115 C22 ZKE 47  
ZKE C23 C14P C 0 0 N N N N N N 71.876 122.314 106.420 -1.024  -2.597 -0.203 C23 ZKE 48  
ZKE C24 C2*A C 0 0 N N R N N N 67.115 120.927 109.499 9.170   2.193  0.317  C24 ZKE 49  
ZKE C25 C3*A C 0 0 N N S N N N 66.756 120.206 108.265 9.302   0.654  0.212  C25 ZKE 50  
ZKE C26 C4*A C 0 0 N N R N N N 68.027 119.581 107.809 7.872   0.173  -0.099 C26 ZKE 51  
ZKE C27 C5*A C 0 0 N N N N N N 67.993 119.298 106.341 7.404   -0.802 0.983  C27 ZKE 52  
ZKE O16 O10P O 0 0 N N N N N N 73.709 122.948 103.254 -2.293  -5.070 0.755  O16 ZKE 53  
ZKE O17 O2*A O 0 0 N N N N N N 67.411 119.939 110.534 10.276  2.844  -0.312 O17 ZKE 54  
ZKE O18 O3*A O 0 0 N N N N N N 65.946 119.092 108.638 10.191  0.300  -0.850 O18 ZKE 55  
ZKE O19 O4*A O 0 0 N N N N N N 68.996 120.656 108.068 7.024   1.334  -0.112 O19 ZKE 56  
ZKE O20 O5*A O 0 0 N N N N N N 67.405 120.418 105.740 6.118   -1.319 0.635  O20 ZKE 57  
ZKE P3  P3*A P 0 0 N N N N N N 64.364 119.144 108.277 11.524  -0.574 -0.623 P3  ZKE 58  
ZKE H1  H1   H 0 1 N N N N N N 67.388 125.460 112.041 9.160   7.136  -2.312 H1  ZKE 59  
ZKE H2  H2   H 0 1 N N N N N N 65.875 121.631 103.223 4.376   -0.905 2.868  H2  ZKE 60  
ZKE H3  H3   H 0 1 N N N N N N 83.610 127.540 107.117 -13.101 0.509  0.630  H3  ZKE 61  
ZKE H4  H4   H 0 1 N N N N N N 82.773 125.197 108.835 -13.894 2.840  -1.171 H4  ZKE 62  
ZKE H5  H5   H 0 1 N N N N N N 84.385 125.938 109.119 -14.541 1.187  -1.314 H5  ZKE 63  
ZKE H6  H6   H 0 1 N N N N N N 80.880 126.914 109.774 -10.856 -0.874 0.143  H6  ZKE 64  
ZKE H7  H7   H 0 1 N N N N N N 79.388 127.352 108.875 -9.955  0.645  0.360  H7  ZKE 65  
ZKE H8  H8   H 0 1 N N N N N N 79.552 124.936 109.883 -9.794  -1.188 -2.075 H8  ZKE 66  
ZKE H9  H9   H 0 1 N N N N N N 80.680 124.608 108.524 -8.893  0.331  -1.859 H9  ZKE 67  
ZKE H10 H10  H 0 1 N N N N N N 84.027 123.113 108.486 -16.304 3.561  -0.779 H10 ZKE 68  
ZKE H11 H11  H 0 1 N N N N N N 85.510 124.084 108.774 -16.847 1.867  -0.813 H11 ZKE 69  
ZKE H12 H12  H 0 1 N N N N N N 82.348 123.827 106.848 -15.765 0.178  0.677  H12 ZKE 70  
ZKE H13 H13  H 0 1 N N N N N N 82.651 125.261 105.808 -14.451 0.669  1.772  H13 ZKE 71  
ZKE H14 H14  H 0 1 N N N N N N 83.567 123.740 105.531 -16.120 1.198  2.091  H14 ZKE 72  
ZKE H15 H15  H 0 1 N N N N N N 77.322 124.928 105.670 -5.728  -1.845 0.236  H15 ZKE 73  
ZKE H16 H16  H 0 1 N N N N N N 76.282 124.207 106.944 -6.629  -3.364 0.020  H16 ZKE 74  
ZKE H17 H17  H 0 1 N N N N N N 77.064 121.896 106.133 -5.567  -3.678 -2.198 H17 ZKE 75  
ZKE H18 H18  H 0 1 N N N N N N 77.840 122.727 104.742 -4.666  -2.159 -1.982 H18 ZKE 76  
ZKE H19 H19  H 0 1 N N N N N N 68.640 122.285 106.564 5.822   3.026  1.477  H19 ZKE 77  
ZKE H20 H20  H 0 1 N N N N N N 78.161 125.943 107.833 -8.372  -1.337 0.360  H20 ZKE 78  
ZKE H21 H21  H 0 1 N N N N N N 67.489 128.110 108.573 5.372   7.834  1.298  H21 ZKE 79  
ZKE H22 H22  H 0 1 N N N N N N 68.596 127.431 107.584 6.087   9.086  0.435  H22 ZKE 80  
ZKE H23 H23  H 0 1 N N N N N N 75.637 123.487 104.045 -4.145  -3.826 0.237  H23 ZKE 81  
ZKE H24 H24  H 0 1 N N N N N N 84.013 128.068 109.389 -12.002 3.180  0.339  H24 ZKE 82  
ZKE H25 H25  H 0 1 N N N N N N 86.138 121.097 106.617 -19.330 3.556  1.292  H25 ZKE 83  
ZKE H26 H26  H 0 1 N N N N N N 71.025 121.234 101.302 3.834   -5.402 -0.468 H26 ZKE 84  
ZKE H27 H27  H 0 1 N N N N N N 85.812 124.992 106.144 -14.489 4.111  0.831  H27 ZKE 85  
ZKE H28 H28  H 0 1 N N N N N N 63.084 117.905 109.256 12.831  1.097  -0.081 H28 ZKE 86  
ZKE H29 H29  H 0 1 N N N N N N 63.481 120.509 107.102 13.018  -1.414 -1.985 H29 ZKE 87  
ZKE H30 H30  H 0 1 N N N N N N 69.044 121.601 109.987 8.043   2.485  -1.533 H30 ZKE 88  
ZKE H31 H31  H 0 1 N N N N N N 72.886 121.311 104.217 -1.668  -5.874 -1.042 H31 ZKE 89  
ZKE H32 H32  H 0 1 N N N N N N 71.517 123.569 103.260 0.692   -5.584 -0.105 H32 ZKE 90  
ZKE H33 H33  H 0 1 N N N N N N 70.527 124.160 104.637 0.069   -4.623 1.257  H33 ZKE 91  
ZKE H34 H34  H 0 1 N N N N N N 73.750 124.425 106.254 -0.898  -3.466 -2.746 H34 ZKE 92  
ZKE H35 H35  H 0 1 N N N N N N 73.215 125.041 104.654 0.776   -3.372 -2.149 H35 ZKE 93  
ZKE H36 H36  H 0 1 N N N N N N 72.104 125.118 106.064 0.036   -4.957 -2.477 H36 ZKE 94  
ZKE H37 H37  H 0 1 N N N N N N 72.721 122.153 107.105 -1.388  -2.639 0.824  H37 ZKE 95  
ZKE H38 H38  H 0 1 N N N N N N 71.078 122.860 106.944 -0.142  -1.959 -0.249 H38 ZKE 96  
ZKE H39 H39  H 0 1 N N N N N N 71.491 121.342 106.078 -1.803  -2.188 -0.847 H39 ZKE 97  
ZKE H40 H40  H 0 1 N N N N N N 66.348 121.653 109.806 9.077   2.506  1.357  H40 ZKE 98  
ZKE H41 H41  H 0 1 N N N N N N 66.300 120.854 107.502 9.651   0.236  1.156  H41 ZKE 99  
ZKE H42 H42  H 0 1 N N N N N N 68.260 118.674 108.387 7.848   -0.313 -1.074 H42 ZKE 100 
ZKE H43 H43  H 0 1 N N N N N N 67.393 118.398 106.140 8.116   -1.623 1.065  H43 ZKE 101 
ZKE H44 H44  H 0 1 N N N N N N 69.013 119.151 105.957 7.340   -0.281 1.938  H44 ZKE 102 
ZKE H45 H45  H 0 1 N N N N N N 74.336 122.419 102.774 -2.515  -4.243 1.205  H45 ZKE 103 
ZKE H46 H46  H 0 1 N N N N N N 67.645 120.384 111.340 10.195  3.807  -0.350 H46 ZKE 104 
# 
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 
ZKE O8  P2  DOUB N N 1   
ZKE O7  P2  SING N N 2   
ZKE P2  O5  SING N N 3   
ZKE P2  O10 SING N N 4   
ZKE O16 C19 SING N N 5   
ZKE O5  P1  SING N N 6   
ZKE O1  P1  DOUB N N 7   
ZKE O2  P1  SING N N 8   
ZKE P1  O20 SING N N 9   
ZKE C21 O10 SING N N 10  
ZKE C21 C20 SING N N 11  
ZKE C19 C20 SING N N 12  
ZKE C19 C17 SING N N 13  
ZKE N6  C17 SING N N 14  
ZKE N6  C15 SING N N 15  
ZKE C20 C22 SING N N 16  
ZKE C20 C23 SING N N 17  
ZKE C17 O15 DOUB N N 18  
ZKE C15 C14 SING N N 19  
ZKE O20 C27 SING N N 20  
ZKE O4  C9  DOUB N N 21  
ZKE C12 C6  SING N N 22  
ZKE C14 C11 SING N N 23  
ZKE C27 C26 SING N N 24  
ZKE O11 C6  SING N N 25  
ZKE N5  C16 DOUB Y N 26  
ZKE N5  C10 SING Y N 27  
ZKE O12 P3  DOUB N N 28  
ZKE C9  O6  SING N N 29  
ZKE C9  C8  SING N N 30  
ZKE C11 O9  DOUB N N 31  
ZKE C11 N3  SING N N 32  
ZKE C6  C8  SING N N 33  
ZKE C6  C4  SING N N 34  
ZKE C16 N7  SING Y N 35  
ZKE S1  C3  SING N N 36  
ZKE S1  C5  SING N N 37  
ZKE C26 O19 SING N N 38  
ZKE C26 C25 SING N N 39  
ZKE C3  C4  SING N N 40  
ZKE C3  O3  SING N N 41  
ZKE N3  C7  SING N N 42  
ZKE O14 P3  SING N N 43  
ZKE N4  C13 SING N N 44  
ZKE O19 C18 SING N N 45  
ZKE C25 O18 SING N N 46  
ZKE C25 C24 SING N N 47  
ZKE P3  O18 SING N N 48  
ZKE P3  O13 SING N N 49  
ZKE C10 C13 DOUB Y N 50  
ZKE C10 C2  SING Y N 51  
ZKE N7  C18 SING N N 52  
ZKE N7  C2  SING Y N 53  
ZKE C13 N1  SING Y N 54  
ZKE C7  C5  SING N N 55  
ZKE C18 C24 SING N N 56  
ZKE C2  N2  DOUB Y N 57  
ZKE C24 O17 SING N N 58  
ZKE N1  C1  DOUB Y N 59  
ZKE N2  C1  SING Y N 60  
ZKE C1  H1  SING N N 61  
ZKE O2  H2  SING N N 62  
ZKE C3  H3  SING N N 63  
ZKE C4  H4  SING N N 64  
ZKE C4  H5  SING N N 65  
ZKE C5  H6  SING N N 66  
ZKE C5  H7  SING N N 67  
ZKE C7  H8  SING N N 68  
ZKE C7  H9  SING N N 69  
ZKE C8  H10 SING N N 70  
ZKE C8  H11 SING N N 71  
ZKE C12 H12 SING N N 72  
ZKE C12 H13 SING N N 73  
ZKE C12 H14 SING N N 74  
ZKE C14 H15 SING N N 75  
ZKE C14 H16 SING N N 76  
ZKE C15 H17 SING N N 77  
ZKE C15 H18 SING N N 78  
ZKE C16 H19 SING N N 79  
ZKE N3  H20 SING N N 80  
ZKE N4  H21 SING N N 81  
ZKE N4  H22 SING N N 82  
ZKE N6  H23 SING N N 83  
ZKE O3  H24 SING N N 84  
ZKE O6  H25 SING N N 85  
ZKE O7  H26 SING N N 86  
ZKE O11 H27 SING N N 87  
ZKE O13 H28 SING N N 88  
ZKE O14 H29 SING N N 89  
ZKE C18 H30 SING N N 90  
ZKE C19 H31 SING N N 91  
ZKE C21 H32 SING N N 92  
ZKE C21 H33 SING N N 93  
ZKE C22 H34 SING N N 94  
ZKE C22 H35 SING N N 95  
ZKE C22 H36 SING N N 96  
ZKE C23 H37 SING N N 97  
ZKE C23 H38 SING N N 98  
ZKE C23 H39 SING N N 99  
ZKE C24 H40 SING N N 100 
ZKE C25 H41 SING N N 101 
ZKE C26 H42 SING N N 102 
ZKE C27 H43 SING N N 103 
ZKE C27 H44 SING N N 104 
ZKE O16 H45 SING N N 105 
ZKE O17 H46 SING N N 106 
# 
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 
ZKE SMILES           ACDLabs              12.01 "O=C(O)CC(C)(O)CC(O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O"                                                                                                                                                                                                                                                  
ZKE InChI            InChI                1.06  "InChI=1S/C27H46N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,17-,19-,20-,21+,25-,27+/m1/s1" 
ZKE InChIKey         InChI                1.06  RGCJQGNQJYHPPZ-NLYQEGKRSA-N                                                                                                                                                                                                                                                                                                                                   
ZKE SMILES_CANONICAL CACTVS               3.385 "C[C@@](O)(C[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O"                                                                                                                                                                                                               
ZKE SMILES           CACTVS               3.385 "C[C](O)(C[CH](O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O"                                                                                                                                                                                                                        
ZKE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@](C[C@H](O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)(CC(=O)O)O"                                                                                                                                                                                                                   
ZKE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CC(C)(CC(=O)O)O)O)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 
ZKE "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)"                      
ZKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},5~{R})-5-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-3,5-bis(oxidanyl)pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZKE "Create component" 2023-06-27 RCSB 
ZKE "Initial release"  2024-03-20 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZKE 
_pdbx_chem_comp_synonyms.name         "(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
