data_6QA
# 
_chem_comp.id                                    6QA 
_chem_comp.name                                  
;~{S}-[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]ethyl] 5-[(2~{R},3~{R},5~{R},6~{S})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H54 N7 O21 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-23 
_chem_comp.pdbx_modified_date                    2016-08-18 
_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                        997.792 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6QA 
_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        5K3J 
_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 
6QA P26 P1  P 0 1 N N N -25.212 0.439   -3.187 4.897   -3.499 1.895  P26 6QA 1   
6QA P29 P2  P 0 1 N N N -27.558 0.713   -5.065 7.537   -2.154 1.799  P29 6QA 2   
6QA P50 P3  P 0 1 N N N -34.063 -1.475  -3.604 12.872  -0.926 -1.571 P50 6QA 3   
6QA O01 O1  O 0 1 N N N -16.414 -10.453 13.331 -19.636 3.953  1.688  O01 6QA 4   
6QA C02 C1  C 0 1 N N R -16.040 -10.575 11.941 -18.748 3.624  0.618  C02 6QA 5   
6QA C03 C2  C 0 1 N N R -15.163 -9.332  11.718 -17.536 2.870  1.171  C03 6QA 6   
6QA O04 O2  O 0 1 N N N -14.944 -9.100  10.403 -16.624 2.588  0.108  O04 6QA 7   
6QA C05 C3  C 0 1 N N N -15.984 -8.485  9.712  -15.402 1.983  0.536  C05 6QA 8   
6QA C06 C4  C 0 1 N N N -15.442 -7.153  9.123  -14.507 1.728  -0.678 C06 6QA 9   
6QA C07 C5  C 0 1 N N N -16.194 -6.888  7.798  -13.198 1.081  -0.220 C07 6QA 10  
6QA C08 C6  C 0 1 N N N -15.333 -5.985  6.917  -12.304 0.825  -1.435 C08 6QA 11  
6QA C09 C7  C 0 1 N N N -16.046 -4.744  6.574  -11.015 0.188  -0.983 C09 6QA 12  
6QA S10 S1  S 0 1 N N N -16.063 -4.374  4.745  -9.811  -0.216 -2.132 S10 6QA 13  
6QA C11 C8  C 0 1 N N N -17.717 -4.048  4.074  -8.553  -0.918 -1.036 C11 6QA 14  
6QA C12 C9  C 0 1 N N N -18.784 -3.736  5.082  -7.346  -1.362 -1.865 C12 6QA 15  
6QA N13 N1  N 0 1 N N N -19.441 -2.556  4.661  -6.328  -1.930 -0.978 N13 6QA 16  
6QA C14 C10 C 0 1 N N N -20.842 -2.560  4.293  -5.169  -2.391 -1.489 C14 6QA 17  
6QA C15 C11 C 0 1 N N N -21.543 -1.228  3.845  -4.122  -2.976 -0.577 C15 6QA 18  
6QA C16 C12 C 0 1 N N N -22.126 -1.463  2.411  -2.914  -3.420 -1.405 C16 6QA 19  
6QA N17 N2  N 0 1 N N N -23.508 -0.959  2.297  -1.896  -3.988 -0.518 N17 6QA 20  
6QA C18 C13 C 0 1 N N N -24.002 -0.618  0.956  -0.738  -4.449 -1.030 C18 6QA 21  
6QA C19 C14 C 0 1 N N R -25.429 -0.097  0.803  0.356   -4.926 -0.109 C19 6QA 22  
6QA O20 O3  O 0 1 N N N -25.983 0.121   2.081  -0.160  -5.052 1.217  O20 6QA 23  
6QA C21 C15 C 0 1 N N N -26.324 -1.100  0.021  1.505   -3.917 -0.116 C21 6QA 24  
6QA C22 C16 C 0 1 N N N -27.689 -0.302  -0.161 2.154   -3.892 -1.502 C22 6QA 25  
6QA C23 C17 C 0 1 N N N -26.461 -2.420  0.849  0.965   -2.526 0.219  C23 6QA 26  
6QA C24 C18 C 0 1 N N N -25.824 -1.488  -1.367 2.548   -4.324 0.927  C24 6QA 27  
6QA O25 O4  O 0 1 N N N -26.269 -0.565  -2.382 3.622   -3.381 0.921  O25 6QA 28  
6QA O27 O5  O 0 1 N N N -24.517 1.446   -2.258 4.423   -3.321 3.424  O27 6QA 29  
6QA O28 O6  O 0 1 N N N -26.154 1.256   -4.352 5.962   -2.349 1.526  O28 6QA 30  
6QA O30 O7  O 0 1 N N N -27.224 0.389   -6.525 8.248   -3.420 1.511  O30 6QA 31  
6QA O31 O8  O 0 1 N N N -28.140 -0.612  -4.210 8.107   -0.989 0.845  O31 6QA 32  
6QA C32 C19 C 0 1 N N N -29.412 -0.641  -3.683 9.493   -0.648 0.775  C32 6QA 33  
6QA C33 C20 C 0 1 N N R -30.284 -1.579  -4.619 9.687   0.495  -0.223 C33 6QA 34  
6QA O34 O9  O 0 1 N N N -29.630 -2.625  -4.952 9.128   1.719  0.300  O34 6QA 35  
6QA C35 C21 C 0 1 N N R -30.323 -3.941  -4.294 9.776   2.779  -0.436 C35 6QA 36  
6QA N36 N3  N 0 1 Y N N -29.303 -4.675  -3.527 9.682   4.043  0.299  N36 6QA 37  
6QA C37 C22 C 0 1 Y N N -28.406 -4.136  -2.697 9.502   4.182  1.643  C37 6QA 38  
6QA N38 N4  N 0 1 Y N N -27.617 -5.072  -2.168 9.464   5.445  1.957  N38 6QA 39  
6QA C39 C23 C 0 1 Y N N -28.009 -6.276  -2.676 9.617   6.193  0.839  C39 6QA 40  
6QA C40 C24 C 0 1 Y N N -29.073 -6.031  -3.545 9.764   5.302  -0.238 C40 6QA 41  
6QA N41 N5  N 0 1 Y N N -29.653 -7.076  -4.196 9.937   5.792  -1.462 N41 6QA 42  
6QA C42 C25 C 0 1 Y N N -29.207 -8.316  -3.995 9.972   7.091  -1.666 C42 6QA 43  
6QA N43 N6  N 0 1 Y N N -28.178 -8.591  -3.167 9.842   7.967  -0.686 N43 6QA 44  
6QA C44 C26 C 0 1 Y N N -27.560 -7.616  -2.500 9.657   7.572  0.570  C44 6QA 45  
6QA N45 N7  N 0 1 N N N -26.441 -7.915  -1.600 9.524   8.497  1.590  N45 6QA 46  
6QA C46 C27 C 0 1 N N R -31.315 -3.545  -3.557 11.251  2.333  -0.553 C46 6QA 47  
6QA O47 O10 O 0 1 N N N -32.571 -4.271  -3.936 11.785  2.700  -1.826 O47 6QA 48  
6QA C48 C28 C 0 1 N N S -31.503 -2.051  -3.806 11.191  0.796  -0.409 C48 6QA 49  
6QA O49 O11 O 0 1 N N N -32.674 -1.789  -4.507 11.686  0.163  -1.590 O49 6QA 50  
6QA O51 O12 O 0 1 N N N -34.500 -0.064  -3.864 12.383  -2.237 -0.776 O51 6QA 51  
6QA O52 O13 O 0 1 N N N -33.769 -1.667  -2.107 13.257  -1.326 -3.082 O52 6QA 52  
6QA O53 O14 O 0 1 N N N -35.141 -2.450  -3.991 14.057  -0.352 -0.895 O53 6QA 53  
6QA O54 O15 O 0 1 N N N -28.592 1.810   -5.017 7.769   -1.748 3.340  O54 6QA 54  
6QA O55 O16 O 0 1 N N N -24.159 -0.386  -3.903 5.527   -4.827 1.726  O55 6QA 55  
6QA O56 O17 O 0 1 N N N -23.286 -0.733  0.005  -0.575  -4.479 -2.231 O56 6QA 56  
6QA O57 O18 O 0 1 N N N -21.485 -3.556  4.314  -4.969  -2.335 -2.684 O57 6QA 57  
6QA O58 O19 O 0 1 N N N -16.525 -4.082  7.487  -10.830 -0.040 0.194  O58 6QA 58  
6QA O59 O20 O 0 1 N N N -13.865 -9.485  12.354 -17.970 1.644  1.765  O59 6QA 59  
6QA C60 C29 C 0 1 N N S -13.171 -10.656 11.909 -18.615 0.751  0.854  C60 6QA 60  
6QA C61 C30 C 0 1 N N N -11.838 -10.565 12.617 -19.008 -0.531 1.590  C61 6QA 61  
6QA C62 C31 C 0 1 N N R -13.993 -11.935 12.219 -19.870 1.420  0.288  C62 6QA 62  
6QA C63 C32 C 0 1 N N N -15.358 -11.858 11.680 -19.476 2.734  -0.395 C63 6QA 63  
6QA O64 O21 O 0 1 N N N -13.324 -13.094 11.608 -20.485 0.551  -0.665 O64 6QA 64  
6QA H1  H1  H 0 1 N N N -16.850 -9.620  13.470 -19.240 4.514  2.369  H1  6QA 65  
6QA H2  H2  H 0 1 N N N -16.933 -10.496 11.303 -18.415 4.538  0.127  H2  6QA 66  
6QA H3  H3  H 0 1 N N N -15.679 -8.474  12.173 -17.040 3.483  1.924  H3  6QA 67  
6QA H4  H4  H 0 1 N N N -16.818 -8.278  10.398 -14.891 2.650  1.230  H4  6QA 68  
6QA H5  H5  H 0 1 N N N -16.331 -9.139  8.899  -15.619 1.038  1.033  H5  6QA 69  
6QA H6  H6  H 0 1 N N N -14.362 -7.240  8.931  -15.018 1.061  -1.373 H6  6QA 70  
6QA H7  H7  H 0 1 N N N -15.624 -6.329  9.829  -14.290 2.673  -1.176 H7  6QA 71  
6QA H8  H8  H 0 1 N N N -17.153 -6.393  8.010  -12.687 1.747  0.474  H8  6QA 72  
6QA H9  H9  H 0 1 N N N -16.380 -7.841  7.281  -13.415 0.135  0.277  H9  6QA 73  
6QA H10 H10 H 0 1 N N N -15.080 -6.522  5.991  -12.815 0.158  -2.129 H10 6QA 74  
6QA H11 H11 H 0 1 N N N -14.409 -5.731  7.457  -12.087 1.770  -1.932 H11 6QA 75  
6QA H12 H12 H 0 1 N N N -17.640 -3.191  3.389  -8.240  -0.165 -0.313 H12 6QA 76  
6QA H13 H13 H 0 1 N N N -18.034 -4.939  3.512  -8.969  -1.777 -0.510 H13 6QA 77  
6QA H14 H14 H 0 1 N N N -19.503 -4.567  5.136  -7.658  -2.115 -2.588 H14 6QA 78  
6QA H15 H15 H 0 1 N N N -18.330 -3.579  6.072  -6.930  -0.502 -2.391 H15 6QA 79  
6QA H16 H16 H 0 1 N N N -18.927 -1.700  4.616  -6.487  -1.975 -0.022 H16 6QA 80  
6QA H17 H17 H 0 1 N N N -20.811 -0.407  3.823  -3.809  -2.223 0.147  H17 6QA 81  
6QA H18 H18 H 0 1 N N N -22.354 -0.977  4.544  -4.537  -3.835 -0.051 H18 6QA 82  
6QA H19 H19 H 0 1 N N N -22.121 -2.542  2.196  -3.227  -4.173 -2.129 H19 6QA 83  
6QA H20 H20 H 0 1 N N N -21.494 -0.940  1.678  -2.499  -2.560 -1.931 H20 6QA 84  
6QA H21 H21 H 0 1 N N N -24.088 -0.853  3.104  -2.056  -4.033 0.438  H21 6QA 85  
6QA H22 H22 H 0 1 N N N -25.398 0.847   0.239  0.720   -5.895 -0.451 H22 6QA 86  
6QA H23 H23 H 0 1 N N N -25.439 0.733   2.562  -0.503  -4.227 1.586  H23 6QA 87  
6QA H24 H24 H 0 1 N N N -28.076 -0.007  0.825  1.433   -3.527 -2.234 H24 6QA 88  
6QA H25 H25 H 0 1 N N N -27.510 0.598   -0.768 3.020   -3.231 -1.486 H25 6QA 89  
6QA H26 H26 H 0 1 N N N -28.425 -0.945  -0.667 2.469   -4.899 -1.774 H26 6QA 90  
6QA H27 H27 H 0 1 N N N -26.821 -2.183  1.861  0.503   -2.543 1.206  H27 6QA 91  
6QA H28 H28 H 0 1 N N N -27.178 -3.091  0.353  1.784   -1.806 0.214  H28 6QA 92  
6QA H29 H29 H 0 1 N N N -25.481 -2.915  0.915  0.222   -2.236 -0.525 H29 6QA 93  
6QA H30 H30 H 0 1 N N N -26.200 -2.492  -1.611 2.086   -4.342 1.914  H30 6QA 94  
6QA H31 H31 H 0 1 N N N -24.724 -1.501  -1.357 2.933   -5.315 0.688  H31 6QA 95  
6QA H32 H32 H 0 1 N N N -23.575 1.342   -2.326 4.001   -2.471 3.608  H32 6QA 96  
6QA H33 H33 H 0 1 N N N -29.836 0.374   -3.665 9.840   -0.335 1.760  H33 6QA 97  
6QA H34 H34 H 0 1 N N N -29.388 -1.046  -2.661 10.064  -1.517 0.449  H34 6QA 98  
6QA H35 H35 H 0 1 N N N -30.631 -0.990  -5.481 9.229   0.244  -1.179 H35 6QA 99  
6QA H36 H36 H 0 1 N N N -30.666 -4.574  -5.126 9.331   2.881  -1.426 H36 6QA 100 
6QA H37 H37 H 0 1 N N N -28.330 -3.080  -2.482 9.405   3.366  2.343  H37 6QA 101 
6QA H38 H38 H 0 1 N N N -29.688 -9.132  -4.515 10.114  7.456  -2.673 H38 6QA 102 
6QA H39 H39 H 0 1 N N N -26.267 -8.900  -1.600 9.400   8.196  2.504  H39 6QA 103 
6QA H40 H40 H 0 1 N N N -25.623 -7.432  -1.913 9.553   9.446  1.392  H40 6QA 104 
6QA H41 H41 H 0 1 N N N -31.121 -3.701  -2.485 11.846  2.769  0.250  H41 6QA 105 
6QA H42 H42 H 0 1 N N N -33.288 -3.971  -3.389 11.791  3.652  -1.991 H42 6QA 106 
6QA H43 H43 H 0 1 N N N -31.504 -1.528  -2.838 11.757  0.472  0.465  H43 6QA 107 
6QA H44 H44 H 0 1 N N N -35.379 -0.066  -4.225 11.608  -2.667 -1.164 H44 6QA 108 
6QA H45 H45 H 0 1 N N N -34.327 -2.352  -1.760 13.967  -1.980 -3.147 H45 6QA 109 
6QA H46 H46 H 0 1 N N N -28.820 2.070   -5.902 7.330   -0.926 3.600  H46 6QA 110 
6QA H47 H47 H 0 1 N N N -13.003 -10.605 10.823 -17.933 0.508  0.040  H47 6QA 111 
6QA H48 H48 H 0 1 N N N -11.335 -9.629  12.334 -19.500 -1.212 0.896  H48 6QA 112 
6QA H49 H49 H 0 1 N N N -11.999 -10.580 13.705 -18.114 -1.008 1.994  H49 6QA 113 
6QA H50 H50 H 0 1 N N N -11.210 -11.421 12.328 -19.689 -0.288 2.406  H50 6QA 114 
6QA H51 H51 H 0 1 N N N -14.035 -12.067 13.310 -20.569 1.627  1.098  H51 6QA 115 
6QA H52 H52 H 0 1 N N N -15.954 -12.664 12.133 -20.371 3.244  -0.752 H52 6QA 116 
6QA H53 H53 H 0 1 N N N -15.308 -12.007 10.591 -18.815 2.524  -1.236 H53 6QA 117 
6QA H54 H54 H 0 1 N N N -12.438 -13.162 11.944 -21.288 0.912  -1.065 H54 6QA 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 
6QA O30 P29 DOUB N N 1   
6QA P29 O54 SING N N 2   
6QA P29 O28 SING N N 3   
6QA P29 O31 SING N N 4   
6QA O34 C33 SING N N 5   
6QA O34 C35 SING N N 6   
6QA C33 C48 SING N N 7   
6QA C33 C32 SING N N 8   
6QA O49 C48 SING N N 9   
6QA O49 P50 SING N N 10  
6QA O28 P26 SING N N 11  
6QA C35 C46 SING N N 12  
6QA C35 N36 SING N N 13  
6QA O31 C32 SING N N 14  
6QA N41 C42 DOUB Y N 15  
6QA N41 C40 SING Y N 16  
6QA C42 N43 SING Y N 17  
6QA O53 P50 DOUB N N 18  
6QA O47 C46 SING N N 19  
6QA O55 P26 DOUB N N 20  
6QA O51 P50 SING N N 21  
6QA C48 C46 SING N N 22  
6QA P50 O52 SING N N 23  
6QA C40 N36 SING Y N 24  
6QA C40 C39 DOUB Y N 25  
6QA N36 C37 SING Y N 26  
6QA P26 O25 SING N N 27  
6QA P26 O27 SING N N 28  
6QA N43 C44 DOUB Y N 29  
6QA C37 N38 DOUB Y N 30  
6QA C39 C44 SING Y N 31  
6QA C39 N38 SING Y N 32  
6QA C44 N45 SING N N 33  
6QA O25 C24 SING N N 34  
6QA C24 C21 SING N N 35  
6QA C22 C21 SING N N 36  
6QA O56 C18 DOUB N N 37  
6QA C21 C19 SING N N 38  
6QA C21 C23 SING N N 39  
6QA C19 C18 SING N N 40  
6QA C19 O20 SING N N 41  
6QA C18 N17 SING N N 42  
6QA N17 C16 SING N N 43  
6QA C16 C15 SING N N 44  
6QA C15 C14 SING N N 45  
6QA C11 S10 SING N N 46  
6QA C11 C12 SING N N 47  
6QA C14 O57 DOUB N N 48  
6QA C14 N13 SING N N 49  
6QA N13 C12 SING N N 50  
6QA S10 C09 SING N N 51  
6QA C09 C08 SING N N 52  
6QA C09 O58 DOUB N N 53  
6QA C08 C07 SING N N 54  
6QA C07 C06 SING N N 55  
6QA C06 C05 SING N N 56  
6QA C05 O04 SING N N 57  
6QA O04 C03 SING N N 58  
6QA O64 C62 SING N N 59  
6QA C63 C02 SING N N 60  
6QA C63 C62 SING N N 61  
6QA C03 C02 SING N N 62  
6QA C03 O59 SING N N 63  
6QA C60 C62 SING N N 64  
6QA C60 O59 SING N N 65  
6QA C60 C61 SING N N 66  
6QA C02 O01 SING N N 67  
6QA O01 H1  SING N N 68  
6QA C02 H2  SING N N 69  
6QA C03 H3  SING N N 70  
6QA C05 H4  SING N N 71  
6QA C05 H5  SING N N 72  
6QA C06 H6  SING N N 73  
6QA C06 H7  SING N N 74  
6QA C07 H8  SING N N 75  
6QA C07 H9  SING N N 76  
6QA C08 H10 SING N N 77  
6QA C08 H11 SING N N 78  
6QA C11 H12 SING N N 79  
6QA C11 H13 SING N N 80  
6QA C12 H14 SING N N 81  
6QA C12 H15 SING N N 82  
6QA N13 H16 SING N N 83  
6QA C15 H17 SING N N 84  
6QA C15 H18 SING N N 85  
6QA C16 H19 SING N N 86  
6QA C16 H20 SING N N 87  
6QA N17 H21 SING N N 88  
6QA C19 H22 SING N N 89  
6QA O20 H23 SING N N 90  
6QA C22 H24 SING N N 91  
6QA C22 H25 SING N N 92  
6QA C22 H26 SING N N 93  
6QA C23 H27 SING N N 94  
6QA C23 H28 SING N N 95  
6QA C23 H29 SING N N 96  
6QA C24 H30 SING N N 97  
6QA C24 H31 SING N N 98  
6QA O27 H32 SING N N 99  
6QA C32 H33 SING N N 100 
6QA C32 H34 SING N N 101 
6QA C33 H35 SING N N 102 
6QA C35 H36 SING N N 103 
6QA C37 H37 SING N N 104 
6QA C42 H38 SING N N 105 
6QA N45 H39 SING N N 106 
6QA N45 H40 SING N N 107 
6QA C46 H41 SING N N 108 
6QA O47 H42 SING N N 109 
6QA C48 H43 SING N N 110 
6QA O51 H44 SING N N 111 
6QA O52 H45 SING N N 112 
6QA O54 H46 SING N N 113 
6QA C60 H47 SING N N 114 
6QA C61 H48 SING N N 115 
6QA C61 H49 SING N N 116 
6QA C61 H50 SING N N 117 
6QA C62 H51 SING N N 118 
6QA C63 H52 SING N N 119 
6QA C63 H53 SING N N 120 
6QA O64 H54 SING N N 121 
# 
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 
6QA InChI            InChI                1.03  
;InChI=1S/C32H54N7O21P3S/c1-17-18(40)12-19(41)31(57-17)54-10-5-4-6-22(43)64-11-9-34-21(42)7-8-35-29(46)26(45)32(2,3)14-56-63(52,53)60-62(50,51)55-13-20-25(59-61(47,48)49)24(44)30(58-20)39-16-38-23-27(33)36-15-37-28(23)39/h15-20,24-26,30-31,40-41,44-45H,4-14H2,1-3H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t17-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1
;
6QA InChIKey         InChI                1.03  OJJVYBQJWBBERR-XKGQWQQESA-N 
6QA SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1O[C@@H](OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[C@H](O)C[C@H]1O" 
6QA SMILES           CACTVS               3.385 "C[CH]1O[CH](OCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[CH](O)C[CH]1O" 
6QA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O)O)O" 
6QA SMILES           "OpenEye OEToolkits" 2.0.5 "CC1C(CC(C(O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(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 
6QA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 
;~{S}-[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]ethyl] 5-[(2~{R},3~{R},5~{R},6~{S})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6QA "Create component"   2016-05-23 RCSB 
6QA "Other modification" 2016-06-01 RCSB 
6QA "Other modification" 2016-06-02 RCSB 
6QA "Initial release"    2016-08-23 RCSB 
# 
