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 #