data_KXX
# 
_chem_comp.id                                    KXX 
_chem_comp.name                                  "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H69 N O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-21 
_chem_comp.pdbx_modified_date                    2022-07-22 
_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                        792.007 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KXX 
_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        7U0S 
_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 
KXX C16 C1  C 0 1 N N N 23.476 4.254  7.157  3.184  -2.886 -0.667 C16 KXX 1   
KXX C18 C2  C 0 1 N N N 23.680 4.305  8.697  1.698  -2.859 -0.628 C18 KXX 2   
KXX C14 C3  C 0 1 N N R 24.167 3.160  6.283  4.009  -2.170 0.366  C14 KXX 3   
KXX C10 C4  C 0 1 N N R 23.533 0.978  5.422  4.790  -0.011 1.024  C10 KXX 4   
KXX C13 C5  C 0 1 N N R 25.451 2.598  6.899  5.454  -2.667 0.333  C13 KXX 5   
KXX C12 C6  C 0 1 N N N 25.856 1.319  6.249  6.416  -1.566 -0.096 C12 KXX 6   
KXX C11 C7  C 0 1 N N S 24.718 0.333  6.119  6.260  -0.288 0.723  C11 KXX 7   
KXX C01 C8  C 0 1 N N N 25.221 -6.544 8.068  -2.253 7.273  -0.564 C01 KXX 8   
KXX C02 C9  C 0 1 N N N 24.327 -5.656 7.182  -0.879 6.616  -0.710 C02 KXX 9   
KXX C03 C10 C 0 1 N N R 23.277 -4.825 7.966  -0.954 5.164  -0.230 C03 KXX 10  
KXX C04 C11 C 0 1 N N N 22.518 -3.882 7.004  0.424  4.561  -0.210 C04 KXX 11  
KXX C05 C12 C 0 1 N N N 21.216 -3.633 7.132  1.298  4.807  0.732  C05 KXX 12  
KXX C06 C13 C 0 1 N N N 20.530 -2.673 6.130  2.662  4.149  0.675  C06 KXX 13  
KXX C07 C14 C 0 1 N N S 20.449 -1.240 6.690  2.771  3.127  1.806  C07 KXX 14  
KXX C08 C15 C 0 1 N N N 21.861 -0.585 6.701  3.038  1.731  1.268  C08 KXX 15  
KXX C09 C16 C 0 1 N N S 22.221 0.112  5.362  4.486  1.485  0.858  C09 KXX 16  
KXX C21 C17 C 0 1 N N N 21.506 2.848  9.014  1.593  -4.979 -1.818 C21 KXX 17  
KXX C22 C18 C 0 1 N N N 20.234 3.237  9.762  0.749  -6.168 -1.337 C22 KXX 18  
KXX C23 C19 C 0 1 N N N 20.368 3.290  11.222 -0.707 -5.979 -1.753 C23 KXX 19  
KXX C24 C20 C 0 1 N N N 21.498 4.079  11.710 -1.265 -4.694 -1.136 C24 KXX 20  
KXX C25 C21 C 0 1 N N S 22.826 3.678  11.070 -0.444 -3.509 -1.661 C25 KXX 21  
KXX C26 C22 C 0 1 N N N 23.291 2.337  11.634 -0.977 -2.217 -1.107 C26 KXX 22  
KXX C29 C23 C 0 1 N N S 23.814 0.012  11.394 -1.865 0.005  -1.521 C29 KXX 23  
KXX C30 C24 C 0 1 N N R 23.179 -1.186 10.606 -1.867 0.983  -2.699 C30 KXX 24  
KXX C31 C25 C 0 1 N N S 23.630 -2.528 11.237 -2.489 2.327  -2.379 C31 KXX 25  
KXX C32 C26 C 0 1 N N N 23.171 -3.778 10.412 -2.017 2.902  -1.047 C32 KXX 26  
KXX C33 C27 C 0 1 N N N 23.918 -3.932 9.053  -1.836 4.391  -1.182 C33 KXX 27  
KXX C36 C28 C 0 1 N N N 21.667 -1.034 10.570 -0.425 1.177  -3.180 C36 KXX 28  
KXX C37 C29 C 0 1 N N N 25.380 -0.103 11.437 -3.287 -0.382 -1.200 C37 KXX 29  
KXX C38 C30 C 0 1 N N N 25.949 -0.290 12.660 -3.807 -0.063 -0.041 C38 KXX 30  
KXX C39 C31 C 0 1 N N R 27.507 -0.420 12.867 -5.175 -0.570 0.337  C39 KXX 31  
KXX C40 C32 C 0 1 N N N 27.853 -1.903 13.071 -6.145 0.609  0.444  C40 KXX 32  
KXX C41 C33 C 0 1 N N N 29.321 -2.077 13.479 -7.534 0.094  0.827  C41 KXX 33  
KXX C42 C34 C 0 1 N N R 29.742 -1.180 14.646 -7.456 -0.627 2.175  C42 KXX 34  
KXX C43 C35 C 0 1 N N R 29.389 0.281  14.413 -6.486 -1.805 2.068  C43 KXX 35  
KXX C44 C36 C 0 1 N N N 27.905 0.457  14.064 -5.098 -1.290 1.684  C44 KXX 36  
KXX C46 C37 C 0 1 N N N 30.098 2.324  15.259 -7.370 -3.530 3.479  C46 KXX 37  
KXX C48 C38 C 0 1 N N N 26.188 -0.019 10.143 -4.109 -1.138 -2.212 C48 KXX 38  
KXX C50 C39 C 0 1 N N N 26.577 3.629  6.803  5.848  -3.211 1.708  C50 KXX 39  
KXX C52 C40 C 0 1 N N N 25.870 -1.712 6.053  8.359  0.015  1.841  C52 KXX 40  
KXX C54 C41 C 0 1 N N N 22.266 -0.203 3.093  5.459  2.985  -0.744 C54 KXX 41  
KXX C55 C42 C 0 1 N N N 19.409 -0.419 5.939  3.821  3.572  2.818  C55 KXX 42  
KXX C56 C43 C 0 1 N N N 20.354 -4.280 8.246  0.984  5.731  1.878  C56 KXX 43  
KXX N20 N1  N 0 1 N N N 22.718 3.618  9.550  0.965  -3.735 -1.332 N20 KXX 44  
KXX O15 O1  O 0 1 N N N 23.109 2.134  6.195  3.970  -0.761 0.130  O15 KXX 45  
KXX O17 O2  O 0 1 N N N 22.769 5.055  6.659  3.747  -3.457 -1.565 O17 KXX 46  
KXX O19 O3  O 0 1 N N N 24.586 4.892  9.161  1.157  -2.048 0.106  O19 KXX 47  
KXX O27 O4  O 0 1 N N N 23.480 2.250  12.805 -1.251 -2.143 0.069  O27 KXX 48  
KXX O28 O5  O 0 1 N N N 23.465 1.237  10.731 -1.134 -1.178 -1.934 O28 KXX 49  
KXX O34 O6  O 0 1 N N N 24.944 -3.361 8.832  -2.395 4.983  -2.077 O34 KXX 50  
KXX O35 O7  O 0 1 N N N 23.040 -2.679 12.507 -3.918 2.254  -2.391 O35 KXX 51  
KXX O45 O8  O 0 1 N N N 29.721 1.018  15.546 -6.414 -2.478 3.326  O45 KXX 52  
KXX O47 O9  O 0 1 N N N 31.128 -1.266 14.802 -8.753 -1.108 2.533  O47 KXX 53  
KXX O49 O10 O 0 1 N N N 24.394 3.677  5.032  3.459  -2.439 1.666  O49 KXX 54  
KXX O51 O11 O 0 1 N N N 25.123 -0.772 5.355  6.994  -0.395 1.945  O51 KXX 55  
KXX O53 O12 O 0 1 N N N 22.324 -0.819 4.331  4.645  1.831  -0.524 O53 KXX 56  
KXX H1  H1  H 0 1 N N N 23.816 1.274  4.401  4.569  -0.294 2.055  H1  KXX 57  
KXX H2  H2  H 0 1 N N N 25.259 2.402  7.964  5.525  -3.492 -0.388 H2  KXX 58  
KXX H3  H3  H 0 1 N N N 26.652 0.857  6.851  7.444  -1.932 0.012  H3  KXX 59  
KXX H4  H4  H 0 1 N N N 26.241 1.544  5.243  6.251  -1.335 -1.152 H4  KXX 60  
KXX H5  H5  H 0 1 N N N 24.407 0.012  7.124  6.667  0.553  0.147  H5  KXX 61  
KXX H6  H6  H 0 1 N N N 25.933 -7.095 7.436  -2.177 8.333  -0.810 H6  KXX 62  
KXX H7  H7  H 0 1 N N N 25.775 -5.913 8.779  -2.959 6.793  -1.242 H7  KXX 63  
KXX H8  H8  H 0 1 N N N 24.594 -7.258 8.623  -2.602 7.162  0.462  H8  KXX 64  
KXX H9  H9  H 0 1 N N N 23.793 -6.304 6.472  -0.575 6.638  -1.757 H9  KXX 65  
KXX H10 H10 H 0 1 N N N 24.974 -4.960 6.628  -0.150 7.161  -0.109 H10 KXX 66  
KXX H11 H11 H 0 1 N N N 22.559 -5.510 8.440  -1.400 5.128  0.762  H11 KXX 67  
KXX H12 H12 H 0 1 N N N 23.063 -3.409 6.200  0.713  3.886  -1.013 H12 KXX 68  
KXX H13 H13 H 0 1 N N N 19.512 -3.036 5.927  2.780  3.652  -0.288 H13 KXX 69  
KXX H14 H14 H 0 1 N N N 21.108 -2.659 5.194  3.430  4.918  0.792  H14 KXX 70  
KXX H15 H15 H 0 1 N N N 20.119 -1.316 7.736  1.796  3.102  2.330  H15 KXX 71  
KXX H16 H16 H 0 1 N N N 22.608 -1.368 6.900  2.767  0.995  2.041  H16 KXX 72  
KXX H17 H17 H 0 1 N N N 21.892 0.165  7.505  2.384  1.547  0.408  H17 KXX 73  
KXX H18 H18 H 0 1 N N N 21.398 0.805  5.133  5.195  2.048  1.441  H18 KXX 74  
KXX H19 H19 H 0 1 N N N 21.379 3.077  7.946  2.598  -5.084 -1.408 H19 KXX 75  
KXX H20 H20 H 0 1 N N N 21.681 1.769  9.140  1.631  -4.969 -2.906 H20 KXX 76  
KXX H21 H21 H 0 1 N N N 19.922 4.232  9.411  1.136  -7.086 -1.777 H21 KXX 77  
KXX H22 H22 H 0 1 N N N 19.455 2.500  9.517  0.809  -6.234 -0.250 H22 KXX 78  
KXX H23 H23 H 0 1 N N N 19.445 3.724  11.634 -0.770 -5.909 -2.838 H23 KXX 79  
KXX H24 H24 H 0 1 N N N 20.485 2.261  11.592 -1.298 -6.830 -1.410 H24 KXX 80  
KXX H25 H25 H 0 1 N N N 21.578 3.941  12.798 -2.307 -4.569 -1.417 H25 KXX 81  
KXX H26 H26 H 0 1 N N N 21.307 5.139  11.487 -1.182 -4.746 -0.050 H26 KXX 82  
KXX H27 H27 H 0 1 N N N 23.576 4.439  11.331 -0.546 -3.486 -2.754 H27 KXX 83  
KXX H28 H28 H 0 1 N N N 23.429 0.004  12.424 -1.396 0.461  -0.658 H28 KXX 84  
KXX H29 H29 H 0 1 N N N 23.557 -1.150 9.574  -2.431 0.520  -3.522 H29 KXX 85  
KXX H30 H30 H 0 1 N N N 24.728 -2.537 11.310 -2.194 3.040  -3.169 H30 KXX 86  
KXX H31 H31 H 0 1 N N N 22.094 -3.685 10.209 -2.758 2.701  -0.279 H31 KXX 87  
KXX H32 H32 H 0 1 N N N 23.354 -4.680 11.015 -1.072 2.444  -0.747 H32 KXX 88  
KXX H33 H33 H 0 1 N N N 21.406 -0.068 10.114 0.157  1.665  -2.398 H33 KXX 89  
KXX H34 H34 H 0 1 N N N 21.231 -1.850 9.975  0.016  0.206  -3.409 H34 KXX 90  
KXX H35 H35 H 0 1 N N N 21.270 -1.075 11.595 -0.421 1.798  -4.076 H35 KXX 91  
KXX H36 H36 H 0 1 N N N 25.306 -0.352 13.525 -3.256 0.565  0.644  H36 KXX 92  
KXX H37 H37 H 0 1 N N N 28.015 -0.051 11.964 -5.529 -1.263 -0.426 H37 KXX 93  
KXX H38 H38 H 0 1 N N N 27.209 -2.317 13.861 -5.791 1.302  1.206  H38 KXX 94  
KXX H39 H39 H 0 1 N N N 27.675 -2.446 12.131 -6.200 1.122  -0.516 H39 KXX 95  
KXX H40 H40 H 0 1 N N N 29.479 -3.126 13.772 -8.224 0.933  0.903  H40 KXX 96  
KXX H41 H41 H 0 1 N N N 29.954 -1.839 12.611 -7.887 -0.600 0.064  H41 KXX 97  
KXX H42 H42 H 0 1 N N N 29.231 -1.526 15.556 -7.102 0.067  2.938  H42 KXX 98  
KXX H43 H43 H 0 1 N N N 29.979 0.638  13.556 -6.840 -2.499 1.305  H43 KXX 99  
KXX H44 H44 H 0 1 N N N 27.718 1.512  13.814 -4.407 -2.130 1.608  H44 KXX 100 
KXX H45 H45 H 0 1 N N N 27.296 0.173  14.935 -4.744 -0.597 2.447  H45 KXX 101 
KXX H46 H46 H 0 1 N N N 30.346 2.848  16.194 -7.250 -3.990 4.460  H46 KXX 102 
KXX H47 H47 H 0 1 N N N 30.978 2.315  14.599 -8.377 -3.121 3.390  H47 KXX 103 
KXX H48 H48 H 0 1 N N N 29.268 2.843  14.757 -7.212 -4.280 2.704  H48 KXX 104 
KXX H49 H49 H 0 1 N N N 27.259 -0.119 10.372 -4.052 -2.206 -2.003 H49 KXX 105 
KXX H50 H50 H 0 1 N N N 25.880 -0.829 9.466  -5.148 -0.811 -2.154 H50 KXX 106 
KXX H51 H51 H 0 1 N N N 26.006 0.952  9.660  -3.723 -0.942 -3.213 H51 KXX 107 
KXX H52 H52 H 0 1 N N N 26.260 4.565  7.287  5.189  -4.038 1.974  H52 KXX 108 
KXX H53 H53 H 0 1 N N N 27.474 3.240  7.308  6.879  -3.564 1.678  H53 KXX 109 
KXX H54 H54 H 0 1 N N N 26.807 3.823  5.745  5.756  -2.420 2.452  H54 KXX 110 
KXX H55 H55 H 0 1 N N N 26.142 -2.538 5.380  8.846  -0.097 2.809  H55 KXX 111 
KXX H56 H56 H 0 1 N N N 26.784 -1.239 6.441  8.869  -0.605 1.103  H56 KXX 112 
KXX H57 H57 H 0 1 N N N 25.275 -2.103 6.892  8.402  1.059  1.530  H57 KXX 113 
KXX H58 H58 H 0 1 N N N 22.350 -0.962 2.301  5.070  3.820  -0.162 H58 KXX 114 
KXX H59 H59 H 0 1 N N N 21.308 0.328  2.992  6.482  2.772  -0.436 H59 KXX 115 
KXX H60 H60 H 0 1 N N N 23.094 0.515  3.002  5.445  3.243  -1.803 H60 KXX 116 
KXX H61 H61 H 0 1 N N N 19.371 0.598  6.358  3.536  4.537  3.236  H61 KXX 117 
KXX H62 H62 H 0 1 N N N 19.682 -0.367 4.875  3.888  2.835  3.618  H62 KXX 118 
KXX H63 H63 H 0 1 N N N 18.422 -0.895 6.042  4.788  3.661  2.323  H63 KXX 119 
KXX H64 H64 H 0 1 N N N 20.986 -4.930 8.869  -0.058 6.044  1.818  H64 KXX 120 
KXX H65 H65 H 0 1 N N N 19.911 -3.491 8.872  1.153  5.210  2.821  H65 KXX 121 
KXX H66 H66 H 0 1 N N N 19.552 -4.878 7.788  1.630  6.607  1.826  H66 KXX 122 
KXX H67 H67 H 0 1 N N N 23.283 -1.945 13.059 -4.356 3.093  -2.190 H67 KXX 123 
KXX H68 H68 H 0 1 N N N 31.401 -0.713 15.524 -9.420 -0.413 2.619  H68 KXX 124 
KXX H69 H69 H 0 1 N N N 23.912 4.489  4.932  2.541  -2.154 1.771  H69 KXX 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 
KXX C54 O53 SING N N 1   
KXX O53 C09 SING N N 2   
KXX O49 C14 SING N N 3   
KXX O51 C52 SING N N 4   
KXX O51 C11 SING N N 5   
KXX C09 C10 SING N N 6   
KXX C09 C08 SING N N 7   
KXX C10 C11 SING N N 8   
KXX C10 O15 SING N N 9   
KXX C55 C07 SING N N 10  
KXX C11 C12 SING N N 11  
KXX C06 C07 SING N N 12  
KXX C06 C05 SING N N 13  
KXX O15 C14 SING N N 14  
KXX C12 C13 SING N N 15  
KXX C14 C13 SING N N 16  
KXX C14 C16 SING N N 17  
KXX O17 C16 DOUB N N 18  
KXX C07 C08 SING N N 19  
KXX C50 C13 SING N N 20  
KXX C04 C05 DOUB N E 21  
KXX C04 C03 SING N N 22  
KXX C05 C56 SING N N 23  
KXX C16 C18 SING N N 24  
KXX C02 C03 SING N N 25  
KXX C02 C01 SING N N 26  
KXX C03 C33 SING N N 27  
KXX C18 O19 DOUB N N 28  
KXX C18 N20 SING N N 29  
KXX O34 C33 DOUB N N 30  
KXX C21 N20 SING N N 31  
KXX C21 C22 SING N N 32  
KXX C33 C32 SING N N 33  
KXX N20 C25 SING N N 34  
KXX C22 C23 SING N N 35  
KXX C48 C37 SING N N 36  
KXX C32 C31 SING N N 37  
KXX C36 C30 SING N N 38  
KXX C30 C31 SING N N 39  
KXX C30 C29 SING N N 40  
KXX O28 C29 SING N N 41  
KXX O28 C26 SING N N 42  
KXX C25 C26 SING N N 43  
KXX C25 C24 SING N N 44  
KXX C23 C24 SING N N 45  
KXX C31 O35 SING N N 46  
KXX C29 C37 SING N N 47  
KXX C37 C38 DOUB N E 48  
KXX C26 O27 DOUB N N 49  
KXX C38 C39 SING N N 50  
KXX C39 C40 SING N N 51  
KXX C39 C44 SING N N 52  
KXX C40 C41 SING N N 53  
KXX C41 C42 SING N N 54  
KXX C44 C43 SING N N 55  
KXX C43 C42 SING N N 56  
KXX C43 O45 SING N N 57  
KXX C42 O47 SING N N 58  
KXX C46 O45 SING N N 59  
KXX C10 H1  SING N N 60  
KXX C13 H2  SING N N 61  
KXX C12 H3  SING N N 62  
KXX C12 H4  SING N N 63  
KXX C11 H5  SING N N 64  
KXX C01 H6  SING N N 65  
KXX C01 H7  SING N N 66  
KXX C01 H8  SING N N 67  
KXX C02 H9  SING N N 68  
KXX C02 H10 SING N N 69  
KXX C03 H11 SING N N 70  
KXX C04 H12 SING N N 71  
KXX C06 H13 SING N N 72  
KXX C06 H14 SING N N 73  
KXX C07 H15 SING N N 74  
KXX C08 H16 SING N N 75  
KXX C08 H17 SING N N 76  
KXX C09 H18 SING N N 77  
KXX C21 H19 SING N N 78  
KXX C21 H20 SING N N 79  
KXX C22 H21 SING N N 80  
KXX C22 H22 SING N N 81  
KXX C23 H23 SING N N 82  
KXX C23 H24 SING N N 83  
KXX C24 H25 SING N N 84  
KXX C24 H26 SING N N 85  
KXX C25 H27 SING N N 86  
KXX C29 H28 SING N N 87  
KXX C30 H29 SING N N 88  
KXX C31 H30 SING N N 89  
KXX C32 H31 SING N N 90  
KXX C32 H32 SING N N 91  
KXX C36 H33 SING N N 92  
KXX C36 H34 SING N N 93  
KXX C36 H35 SING N N 94  
KXX C38 H36 SING N N 95  
KXX C39 H37 SING N N 96  
KXX C40 H38 SING N N 97  
KXX C40 H39 SING N N 98  
KXX C41 H40 SING N N 99  
KXX C41 H41 SING N N 100 
KXX C42 H42 SING N N 101 
KXX C43 H43 SING N N 102 
KXX C44 H44 SING N N 103 
KXX C44 H45 SING N N 104 
KXX C46 H46 SING N N 105 
KXX C46 H47 SING N N 106 
KXX C46 H48 SING N N 107 
KXX C48 H49 SING N N 108 
KXX C48 H50 SING N N 109 
KXX C48 H51 SING N N 110 
KXX C50 H52 SING N N 111 
KXX C50 H53 SING N N 112 
KXX C50 H54 SING N N 113 
KXX C52 H55 SING N N 114 
KXX C52 H56 SING N N 115 
KXX C52 H57 SING N N 116 
KXX C54 H58 SING N N 117 
KXX C54 H59 SING N N 118 
KXX C54 H60 SING N N 119 
KXX C55 H61 SING N N 120 
KXX C55 H62 SING N N 121 
KXX C55 H63 SING N N 122 
KXX C56 H64 SING N N 123 
KXX C56 H65 SING N N 124 
KXX C56 H66 SING N N 125 
KXX O35 H67 SING N N 126 
KXX O47 H68 SING N N 127 
KXX O49 H69 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 
KXX SMILES           ACDLabs              12.01 "OC1CCC(CC1OC)\C=C(/C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC(C)CC(C)=CC(CC)C(=O)CC(O)C1C)OC)C(CC2C)OC"                                                                                                                                                                                                                                 
KXX InChI            InChI                1.03  "InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1" 
KXX InChIKey         InChI                1.03  ZDQSOHOQTUFQEM-NURRSENYSA-N                                                                                                                                                                                                                                                                                                            
KXX SMILES_CANONICAL CACTVS               3.385 "CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC"                                                                                                                                                               
KXX SMILES           CACTVS               3.385 "CC[CH]1C=C(C)C[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](O)[CH](C4)OC"                                                                                                                                                                                        
KXX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C"                                                                                                                                                         
KXX SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C"                                                                                                                                                                                                                               
# 
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 
KXX "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone" 
KXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KXX "Create component"              2022-02-21 RCSB 
KXX "Modify model coordinates code" 2022-02-21 RCSB 
KXX "Initial release"               2022-07-27 RCSB 
# 
