data_C7G # _chem_comp.id C7G _chem_comp.name "[(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H36 N10 O23 P4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DIADPR _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 968.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7G _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 6B09 _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 C7G N N1 N 0 1 Y N N 36.251 37.945 14.136 -6.615 4.073 -2.425 N C7G 1 C7G C C1 C 0 1 Y N N 35.765 39.153 14.509 -7.207 3.107 -3.103 C C7G 2 C7G O O1 O 0 1 N N N 33.866 39.573 19.248 -5.010 -2.055 -1.562 O C7G 3 C7G O22 O2 O 0 1 N N N 30.412 43.776 26.950 -1.759 6.547 3.750 O22 C7G 4 C7G P3 P1 P 0 1 N N N 30.855 45.173 26.594 -1.855 6.010 2.235 P3 C7G 5 C7G O20 O3 O 0 1 N N N 29.993 45.716 25.480 -3.141 5.302 2.043 O20 C7G 6 C7G O21 O4 O 0 1 N N N 32.297 45.084 26.145 -1.772 7.256 1.218 O21 C7G 7 C7G O19 O5 O 0 1 N N N 30.713 46.158 27.880 -0.637 4.998 1.946 O19 C7G 8 C7G P2 P2 P 0 1 N N N 29.500 47.211 28.121 -0.367 3.447 2.283 P2 C7G 9 C7G O17 O6 O 0 1 N N N 29.570 48.301 27.079 -1.581 2.658 1.978 O17 C7G 10 C7G O18 O7 O 0 1 N N N 29.572 47.844 29.491 -0.005 3.293 3.845 O18 C7G 11 C7G O16 O8 O 0 1 N N N 28.097 46.428 28.003 0.861 2.910 1.392 O16 C7G 12 C7G C24 C2 C 0 1 N N N 27.289 46.019 29.117 1.279 1.543 1.385 C24 C7G 13 C7G C23 C3 C 0 1 N N R 26.190 45.028 28.664 2.466 1.378 0.435 C23 C7G 14 C7G O14 O9 O 0 1 N N N 25.730 45.361 27.331 3.635 2.041 0.962 O14 C7G 15 C7G C20 C4 C 0 1 N N S 26.357 44.510 26.350 4.779 1.443 0.329 C20 C7G 16 C7G N8 N2 N 0 1 Y N N 25.527 44.453 25.093 5.148 2.207 -0.864 N8 C7G 17 C7G C16 C5 C 0 1 Y N N 25.781 45.165 23.985 6.382 2.232 -1.463 C16 C7G 18 C7G N6 N3 N 0 1 Y N N 26.751 46.054 23.615 7.554 1.652 -1.222 N6 C7G 19 C7G C15 C6 C 0 1 Y N N 26.768 46.626 22.392 8.589 1.881 -2.003 C15 C7G 20 C7G C19 C7 C 0 1 Y N N 24.409 43.737 24.850 4.326 3.020 -1.588 C19 C7G 21 C7G N9 N4 N 0 1 Y N N 23.909 43.967 23.597 4.982 3.541 -2.584 N9 C7G 22 C7G C17 C8 C 0 1 Y N N 24.726 44.842 23.007 6.261 3.095 -2.565 C17 C7G 23 C7G C18 C9 C 0 1 Y N N 24.802 45.521 21.697 7.395 3.310 -3.367 C18 C7G 24 C7G N7 N5 N 0 1 N N N 23.878 45.299 20.747 7.336 4.150 -4.466 N7 C7G 25 C7G N5 N6 N 0 1 Y N N 25.828 46.367 21.462 8.523 2.684 -3.049 N5 C7G 26 C7G C22 C10 C 0 1 N N S 26.573 43.534 28.591 2.896 -0.109 0.354 C22 C7G 27 C7G O15 O10 O 0 1 N N N 27.782 43.198 29.304 2.778 -0.745 1.628 O15 C7G 28 C7G C21 C11 C 0 1 N N S 26.642 43.200 27.092 4.383 0.008 -0.069 C21 C7G 29 C7G O13 O11 O 0 1 N N N 27.933 42.690 26.755 5.181 -0.945 0.636 O13 C7G 30 C7G C12 C12 C 0 1 N N S 27.993 41.752 25.690 5.400 -2.163 -0.080 C12 C7G 31 C7G O10 O12 O 0 1 N N N 29.033 40.819 25.965 4.159 -2.872 -0.229 O10 C7G 32 C7G C13 C13 C 0 1 N N S 28.301 42.410 24.348 6.355 -3.074 0.715 C13 C7G 33 C7G O12 O13 O 0 1 N N N 28.704 43.782 24.436 6.771 -2.431 1.922 O12 C7G 34 C7G C14 C14 C 0 1 N N S 29.446 41.620 23.769 5.505 -4.328 1.035 C14 C7G 35 C7G O11 O14 O 0 1 N N N 28.914 40.775 22.719 5.762 -5.371 0.093 O11 C7G 36 C7G C11 C15 C 0 1 N N S 30.054 40.907 24.987 4.061 -3.788 0.882 C11 C7G 37 C7G C10 C16 C 0 1 N N N 30.609 39.528 24.641 3.092 -4.927 0.557 C10 C7G 38 C7G O8 O15 O 0 1 N N N 31.662 39.108 25.520 1.755 -4.424 0.537 O8 C7G 39 C7G P1 P3 P 0 1 N N N 32.853 38.081 25.111 0.474 -5.349 0.227 P1 C7G 40 C7G O7 O16 O 0 1 N N N 32.510 36.651 25.440 0.457 -6.497 1.161 O7 C7G 41 C7G O9 O17 O 0 1 N N N 34.041 38.488 25.917 0.556 -5.889 -1.287 O9 C7G 42 C7G O6 O18 O 0 1 N N N 33.286 38.177 23.562 -0.871 -4.484 0.416 O6 C7G 43 C7G P P4 P 0 1 N N N 32.430 37.635 22.304 -2.417 -4.860 0.661 P C7G 44 C7G O4 O19 O 0 1 N N N 31.135 37.114 22.844 -2.644 -5.212 2.216 O4 C7G 45 C7G O5 O20 O 0 1 N N N 33.124 36.498 21.601 -2.777 -6.033 -0.167 O5 C7G 46 C7G O3 O21 O 0 1 N N N 32.114 38.757 21.191 -3.345 -3.610 0.253 O3 C7G 47 C7G C9 C17 C 0 1 N N N 32.527 40.130 21.222 -4.773 -3.665 0.258 C9 C7G 48 C7G C8 C18 C 0 1 N N R 33.076 40.596 19.864 -5.338 -2.313 -0.179 C8 C7G 49 C7G C7 C19 C 0 1 N N R 32.020 40.979 18.789 -6.882 -2.336 -0.137 C7 C7G 50 C7G O2 O22 O 0 1 N N N 30.663 40.624 19.147 -7.366 -3.674 -0.259 O2 C7G 51 C7G C6 C20 C 0 1 N N S 32.473 40.245 17.524 -7.304 -1.494 -1.363 C6 C7G 52 C7G O1 O23 O 0 1 N N N 31.399 39.953 16.619 -8.061 -2.288 -2.279 O1 C7G 53 C7G C5 C21 C 0 1 N N S 33.065 39.024 18.193 -5.964 -1.063 -2.000 C5 C7G 54 C7G N3 N7 N 0 1 Y N N 33.815 38.051 17.384 -5.576 0.266 -1.521 N3 C7G 55 C7G C1 C22 C 0 1 Y N N 34.575 38.242 16.334 -6.061 1.467 -1.973 C1 C7G 56 C7G N1 N8 N 0 1 Y N N 34.945 39.314 15.577 -6.947 1.834 -2.893 N1 C7G 57 C7G C4 C23 C 0 1 Y N N 33.815 36.734 17.677 -4.666 0.536 -0.542 C4 C7G 58 C7G N4 N9 N 0 1 Y N N 34.584 36.004 16.830 -4.566 1.822 -0.370 N4 C7G 59 C7G C2 C24 C 0 1 Y N N 35.069 36.893 15.974 -5.403 2.457 -1.225 C2 C7G 60 C7G C3 C25 C 0 1 Y N N 35.956 36.798 14.811 -5.715 3.802 -1.485 C3 C7G 61 C7G N2 N10 N 0 1 N N N 36.424 35.588 14.448 -5.099 4.821 -0.780 N2 C7G 62 C7G H1 H1 H 0 1 N N N 36.042 40.023 13.932 -7.933 3.371 -3.858 H1 C7G 63 C7G H2 H2 H 0 1 N N N 29.680 43.525 26.399 -0.941 7.022 3.947 H2 C7G 64 C7G H3 H3 H 0 1 N N N 32.369 45.389 25.248 -2.477 7.907 1.335 H3 C7G 65 C7G H4 H4 H 0 1 N N N 29.645 48.787 29.401 0.781 3.786 4.117 H4 C7G 66 C7G H5 H5 H 0 1 N N N 27.929 45.530 29.866 1.575 1.249 2.392 H5 C7G 67 C7G H6 H6 H 0 1 N N N 26.814 46.905 29.563 0.455 0.914 1.050 H6 C7G 68 C7G H7 H7 H 0 1 N N N 25.347 45.122 29.365 2.221 1.761 -0.555 H7 C7G 69 C7G H8 H8 H 0 1 N N N 27.329 44.950 26.083 5.615 1.416 1.028 H8 C7G 70 C7G H9 H9 H 0 1 N N N 27.563 47.316 22.151 9.526 1.395 -1.779 H9 C7G 71 C7G H10 H10 H 0 1 N N N 23.961 43.060 25.562 3.285 3.203 -1.367 H10 C7G 72 C7G H11 H11 H 0 1 N N N 24.100 45.836 19.933 6.505 4.598 -4.690 H11 C7G 73 C7G H12 H12 H 0 1 N N N 23.869 44.327 20.512 8.125 4.290 -5.012 H12 C7G 74 C7G H13 H13 H 0 1 N N N 25.739 42.959 29.020 2.315 -0.641 -0.400 H13 C7G 75 C7G H14 H14 H 0 1 N N N 27.683 43.425 30.221 1.877 -0.760 1.978 H14 C7G 76 C7G H15 H15 H 0 1 N N N 25.858 42.467 26.848 4.483 -0.131 -1.145 H15 C7G 77 C7G H16 H16 H 0 1 N N N 27.032 41.223 25.605 5.823 -1.945 -1.061 H16 C7G 78 C7G H17 H17 H 0 1 N N N 27.424 42.312 23.691 7.221 -3.341 0.109 H17 C7G 79 C7G H18 H18 H 0 1 N N N 29.302 43.891 25.166 7.258 -1.607 1.781 H18 C7G 80 C7G H19 H19 H 0 1 N N N 30.192 42.314 23.354 5.687 -4.672 2.053 H19 C7G 81 C7G H20 H20 H 0 1 N N N 29.618 40.264 22.336 6.679 -5.680 0.088 H20 C7G 82 C7G H21 H21 H 0 1 N N N 30.880 41.525 25.368 3.749 -3.264 1.786 H21 C7G 83 C7G H22 H22 H 0 1 N N N 29.790 38.796 24.701 3.337 -5.346 -0.419 H22 C7G 84 C7G H23 H23 H 0 1 N N N 31.001 39.556 23.614 3.176 -5.704 1.317 H23 C7G 85 C7G H24 H24 H 0 1 N N N 34.321 37.760 26.459 0.570 -5.189 -1.954 H24 C7G 86 C7G H25 H25 H 0 1 N N N 31.046 36.194 22.623 -2.428 -4.487 2.819 H25 C7G 87 C7G H26 H26 H 0 1 N N N 33.313 40.247 21.982 -5.109 -4.440 -0.432 H26 C7G 88 C7G H27 H27 H 0 1 N N N 31.662 40.755 21.489 -5.124 -3.898 1.264 H27 C7G 89 C7G H28 H28 H 0 1 N N N 33.706 41.480 20.041 -4.951 -1.517 0.457 H28 C7G 90 C7G H29 H29 H 0 1 N N N 32.086 42.062 18.610 -7.246 -1.881 0.784 H29 C7G 91 C7G H30 H30 H 0 1 N N N 30.409 41.093 19.933 -8.330 -3.747 -0.238 H30 C7G 92 C7G H31 H31 H 0 1 N N N 33.266 40.821 17.025 -7.876 -0.621 -1.049 H31 C7G 93 C7G H32 H32 H 0 1 N N N 31.077 40.761 16.237 -8.912 -2.586 -1.929 H32 C7G 94 C7G H33 H33 H 0 1 N N N 32.228 38.482 18.658 -6.043 -1.066 -3.088 H33 C7G 95 C7G H34 H34 H 0 1 N N N 33.261 36.306 18.499 -4.110 -0.208 0.010 H34 C7G 96 C7G H35 H35 H 0 1 N N N 36.998 35.682 13.634 -5.323 5.746 -0.970 H35 C7G 97 C7G H36 H36 H 0 1 N N N 36.966 35.202 15.195 -4.444 4.611 -0.097 H36 C7G 98 # # 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 C7G N C DOUB Y N 1 C7G N C3 SING Y N 2 C7G N2 C3 SING N N 3 C7G C N1 SING Y N 4 C7G C3 C2 DOUB Y N 5 C7G N1 C1 DOUB Y N 6 C7G C2 C1 SING Y N 7 C7G C2 N4 SING Y N 8 C7G C1 N3 SING Y N 9 C7G O1 C6 SING N N 10 C7G N4 C4 DOUB Y N 11 C7G N3 C4 SING Y N 12 C7G N3 C5 SING N N 13 C7G C6 C5 SING N N 14 C7G C6 C7 SING N N 15 C7G C5 O SING N N 16 C7G C7 O2 SING N N 17 C7G C7 C8 SING N N 18 C7G O C8 SING N N 19 C7G C8 C9 SING N N 20 C7G N7 C18 SING N N 21 C7G O3 C9 SING N N 22 C7G O3 P SING N N 23 C7G N5 C18 DOUB Y N 24 C7G N5 C15 SING Y N 25 C7G O5 P DOUB N N 26 C7G C18 C17 SING Y N 27 C7G P O4 SING N N 28 C7G P O6 SING N N 29 C7G C15 N6 DOUB Y N 30 C7G O11 C14 SING N N 31 C7G C17 N9 SING Y N 32 C7G C17 C16 DOUB Y N 33 C7G O6 P1 SING N N 34 C7G N9 C19 DOUB Y N 35 C7G N6 C16 SING Y N 36 C7G C14 C13 SING N N 37 C7G C14 C11 SING N N 38 C7G C16 N8 SING Y N 39 C7G C13 O12 SING N N 40 C7G C13 C12 SING N N 41 C7G C10 C11 SING N N 42 C7G C10 O8 SING N N 43 C7G C19 N8 SING Y N 44 C7G C11 O10 SING N N 45 C7G N8 C20 SING N N 46 C7G P1 O7 DOUB N N 47 C7G P1 O8 SING N N 48 C7G P1 O9 SING N N 49 C7G O20 P3 DOUB N N 50 C7G C12 O10 SING N N 51 C7G C12 O13 SING N N 52 C7G O21 P3 SING N N 53 C7G C20 C21 SING N N 54 C7G C20 O14 SING N N 55 C7G P3 O22 SING N N 56 C7G P3 O19 SING N N 57 C7G O13 C21 SING N N 58 C7G O17 P2 DOUB N N 59 C7G C21 C22 SING N N 60 C7G O14 C23 SING N N 61 C7G O19 P2 SING N N 62 C7G O16 P2 SING N N 63 C7G O16 C24 SING N N 64 C7G P2 O18 SING N N 65 C7G C22 C23 SING N N 66 C7G C22 O15 SING N N 67 C7G C23 C24 SING N N 68 C7G C H1 SING N N 69 C7G O22 H2 SING N N 70 C7G O21 H3 SING N N 71 C7G O18 H4 SING N N 72 C7G C24 H5 SING N N 73 C7G C24 H6 SING N N 74 C7G C23 H7 SING N N 75 C7G C20 H8 SING N N 76 C7G C15 H9 SING N N 77 C7G C19 H10 SING N N 78 C7G N7 H11 SING N N 79 C7G N7 H12 SING N N 80 C7G C22 H13 SING N N 81 C7G O15 H14 SING N N 82 C7G C21 H15 SING N N 83 C7G C12 H16 SING N N 84 C7G C13 H17 SING N N 85 C7G O12 H18 SING N N 86 C7G C14 H19 SING N N 87 C7G O11 H20 SING N N 88 C7G C11 H21 SING N N 89 C7G C10 H22 SING N N 90 C7G C10 H23 SING N N 91 C7G O9 H24 SING N N 92 C7G O4 H25 SING N N 93 C7G C9 H26 SING N N 94 C7G C9 H27 SING N N 95 C7G C8 H28 SING N N 96 C7G C7 H29 SING N N 97 C7G O2 H30 SING N N 98 C7G C6 H31 SING N N 99 C7G O1 H32 SING N N 100 C7G C5 H33 SING N N 101 C7G C4 H34 SING N N 102 C7G N2 H35 SING N N 103 C7G N2 H36 SING N N 104 # # 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 C7G InChI InChI 1.03 "InChI=1S/C25H36N10O23P4/c26-19-11-21(30-4-28-19)34(6-32-11)23-16(39)13(36)8(53-23)1-51-61(46,47)58-62(48,49)52-2-9-14(37)17(40)25(55-9)56-18-15(38)10(3-50-60(44,45)57-59(41,42)43)54-24(18)35-7-33-12-20(27)29-5-31-22(12)35/h4-10,13-18,23-25,36-40H,1-3H2,(H,44,45)(H,46,47)(H,48,49)(H2,26,28,30)(H2,27,29,31)(H2,41,42,43)/t8-,9+,10-,13+,14-,15+,16+,17+,18+,23+,24+,25+/m1/s1" C7G InChIKey InChI 1.03 CSEMRHUJDKFXPV-OATIKAJMSA-N C7G SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@@H]5n6cnc7c(N)ncnc67)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H]3O" C7G SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[CH](O)[CH]4O)[CH](O)[CH]3O" C7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@@H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]5[C@H]([C@H](O[C@@H]5n6cnc7c6ncnc7N)COP(=O)(O)OP(=O)(O)O)O)O)O)O)O)N" C7G SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)OC5C(C(OC5n6cnc7c6ncnc7N)COP(=O)(O)OP(=O)(O)O)O)O)O)O)O)N" # _pdbx_chem_comp_identifier.comp_id C7G _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7G "Create component" 2017-09-15 RCSB C7G "Initial release" 2019-01-09 RCSB C7G "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C7G _pdbx_chem_comp_synonyms.name DIADPR _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##