data_P3E # _chem_comp.id P3E _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H36 N10 O18 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2020-04-14 _chem_comp.pdbx_modified_date 2020-04-24 _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 893.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P3E _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 6YLT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P3E C1 C2 C 0 1 N N N 82.833 -67.562 -11.585 8.219 5.234 -0.766 C1 P3E 1 P3E C2 C4 C 0 1 Y N N 81.306 -66.227 -12.744 7.764 3.065 -0.116 C2 P3E 2 P3E C3 C5 C 0 1 Y N N 80.292 -67.012 -12.382 8.107 3.375 1.205 C3 P3E 3 P3E C4 C6 C 0 1 N N N 80.499 -68.074 -11.605 8.526 4.692 1.505 C4 P3E 4 P3E O1 O6 O 0 1 N N N 79.560 -68.783 -11.256 8.835 5.006 2.641 O1 P3E 5 P3E C5 C1* C 0 1 N N R 81.646 -64.209 -14.096 6.964 0.966 -1.276 C5 P3E 6 P3E C6 C2* C 0 1 N N R 81.195 -63.723 -15.447 8.181 0.354 -2.004 C6 P3E 7 P3E C7 C3* C 0 1 N N S 81.767 -62.331 -15.383 7.685 -1.036 -2.462 C7 P3E 8 P3E C8 C4* C 0 1 N N R 81.382 -61.894 -13.971 6.227 -1.099 -1.955 C8 P3E 9 P3E C9 C5* C 0 1 N N N 80.063 -61.105 -14.054 5.890 -2.513 -1.476 C9 P3E 10 P3E C10 C8 C 0 1 Y N N 79.503 -65.429 -13.618 7.538 1.284 1.162 C10 P3E 11 P3E C11 CAZ C 0 1 Y N N 75.005 -69.156 -16.786 -6.472 0.227 0.504 C11 P3E 12 P3E C12 CBE C 0 1 N N N 76.003 -73.390 -17.715 -7.123 4.570 -0.082 C12 P3E 13 P3E C13 CBG C 0 1 N N N 73.846 -72.363 -17.587 -8.407 2.836 -1.024 C13 P3E 14 P3E C14 CBH C 0 1 Y N N 74.437 -71.196 -17.281 -7.573 1.915 -0.368 C14 P3E 15 P3E C15 CBI C 0 1 Y N N 75.767 -71.122 -17.218 -6.522 2.393 0.423 C15 P3E 16 P3E C16 CBK C 0 1 N N R 77.588 -69.691 -16.782 -4.727 1.364 1.813 C16 P3E 17 P3E C17 CBM C 0 1 N N R 78.185 -69.484 -18.165 -5.175 1.453 3.289 C17 P3E 18 P3E C18 CBO C 0 1 N N S 78.043 -68.018 -18.326 -4.145 0.586 4.047 C18 P3E 19 P3E C19 CBP C 0 1 N N R 78.625 -67.582 -16.971 -3.197 0.075 2.939 C19 P3E 20 P3E C20 CBQ C 0 1 N N N 78.347 -66.078 -16.830 -2.766 -1.364 3.230 C20 P3E 21 P3E C21 CBZ C 0 1 N N N 72.534 -69.512 -16.998 -8.416 -0.409 -0.956 C21 P3E 22 P3E C22 CCA C 0 1 Y N N 71.954 -69.391 -18.275 -7.932 -0.664 -2.360 C22 P3E 23 P3E C23 CCB C 0 1 Y N N 70.156 -68.558 -19.661 -6.600 -1.927 -3.898 C23 P3E 24 P3E C24 CCC C 0 1 Y N N 70.758 -68.694 -18.413 -7.043 -1.693 -2.609 C24 P3E 25 P3E C25 CCD C 0 1 Y N N 70.745 -69.120 -20.787 -7.046 -1.132 -4.937 C25 P3E 26 P3E C26 CCE C 0 1 Y N N 72.535 -69.948 -19.410 -8.382 0.127 -3.400 C26 P3E 27 P3E C27 CCF C 0 1 Y N N 71.938 -69.819 -20.658 -7.939 -0.106 -4.689 C27 P3E 28 P3E C28 CCG C 0 1 N N N 72.540 -70.386 -21.773 -8.425 0.760 -5.822 C28 P3E 29 P3E N1 N1 N 0 1 N N N 81.790 -68.388 -11.176 8.571 5.595 0.500 N1 P3E 30 P3E N2 N2 N 0 1 N N N 84.079 -67.826 -11.204 8.275 6.173 -1.766 N2 P3E 31 P3E N3 N3 N 0 1 N N N 82.566 -66.507 -12.367 7.833 4.013 -1.059 N3 P3E 32 P3E N4 N7 N 0 1 Y N N 79.178 -66.510 -12.914 7.948 2.245 1.937 N4 P3E 33 P3E N5 N9 N 0 1 Y N N 80.823 -65.291 -13.558 7.403 1.745 -0.115 N5 P3E 34 P3E N6 NBA N 0 1 Y N N 73.966 -69.965 -17.032 -7.515 0.537 -0.293 N6 P3E 35 P3E N7 NBC N 0 1 N N N 76.538 -72.205 -17.411 -6.336 3.722 0.536 N7 P3E 36 P3E N8 NBD N 0 1 N N N 76.782 -74.448 -17.920 -6.895 5.917 0.062 N8 P3E 37 P3E N9 NBF N 0 1 N N N 74.622 -73.501 -17.812 -8.160 4.155 -0.864 N9 P3E 38 P3E N10 NBJ N 1 1 Y N N 76.114 -69.888 -16.866 -5.892 1.318 0.926 N10 P3E 39 P3E O2 O2* O 0 1 N N N 81.861 -64.463 -16.472 8.543 1.153 -3.133 O2 P3E 40 P3E O3 O3* O 0 1 N N N 83.191 -62.386 -15.491 7.725 -1.138 -3.886 O3 P3E 41 P3E O4 O4* O 0 1 N N N 81.154 -63.149 -13.295 6.179 -0.169 -0.851 O4 P3E 42 P3E O5 O5* O 0 1 N N N 79.049 -61.650 -14.933 4.508 -2.579 -1.122 O5 P3E 43 P3E O6 OAU O 0 1 N N N 77.237 -60.378 -16.105 4.548 -4.419 0.605 O6 P3E 44 P3E O7 OAV O 0 1 N N N 77.268 -60.288 -13.584 3.818 -5.042 -1.729 O7 P3E 45 P3E O8 OAX O 0 1 N N N 76.565 -62.484 -14.872 2.285 -3.598 -0.155 O8 P3E 46 P3E O9 OAY O 0 1 N N N 77.895 -68.446 -16.079 -3.981 0.130 1.728 O9 P3E 47 P3E O10 OBB O 0 1 N N N 72.623 -72.478 -17.678 -9.332 2.454 -1.721 O10 P3E 48 P3E O11 OBL O 0 1 N N N 79.577 -69.823 -18.136 -5.123 2.806 3.747 O11 P3E 49 P3E O12 OBN O 0 1 N N N 78.885 -67.570 -19.394 -3.427 1.376 4.996 O12 P3E 50 P3E O13 OBR O 0 1 N N N 76.946 -65.836 -16.773 -1.801 -1.777 2.260 O13 P3E 51 P3E O14 OBS O 0 1 N N N 74.790 -65.060 -17.996 -2.257 -4.350 1.972 O14 P3E 52 P3E O15 OBT O 0 1 N N N 77.065 -64.903 -19.075 -0.508 -3.497 3.579 O15 P3E 53 P3E O16 OBV O 0 1 N N N 76.578 -63.298 -17.186 0.001 -3.311 1.114 O16 P3E 54 P3E O17 OBW O 0 1 N N N 74.787 -63.764 -15.607 0.632 -5.632 0.052 O17 P3E 55 P3E O18 OBY O 0 1 N N N 74.960 -61.508 -16.390 1.862 -4.728 2.062 O18 P3E 56 P3E P1 PAW P 0 1 N N N 77.512 -61.131 -14.820 3.806 -3.921 -0.574 P1 P3E 57 P3E P2 PBU P 0 1 N N N 76.268 -64.802 -17.791 -1.128 -3.239 2.260 P2 P3E 58 P3E P3 PBX P 0 1 N N N 75.659 -62.694 -15.991 1.209 -4.326 0.796 P3 P3E 59 P3E H1 H1 H 0 1 N N N 82.730 -64.385 -14.028 6.388 1.593 -1.957 H1 P3E 60 P3E H2 H2 H 0 1 N N N 80.100 -63.721 -15.546 9.024 0.253 -1.321 H2 P3E 61 P3E H3 H3 H 0 1 N N N 81.311 -61.675 -16.139 8.283 -1.824 -2.004 H3 P3E 62 P3E H4 H4 H 0 1 N N N 82.178 -61.296 -13.503 5.538 -0.790 -2.742 H4 P3E 63 P3E H5 H5 H 0 1 N N N 80.300 -60.089 -14.404 6.095 -3.226 -2.275 H5 P3E 64 P3E H6 H6 H 0 1 N N N 79.638 -61.054 -13.041 6.500 -2.756 -0.606 H6 P3E 65 P3E H7 H7 H 0 1 N N N 78.818 -64.781 -14.143 7.335 0.272 1.482 H7 P3E 66 P3E H8 H8 H 0 1 N N N 74.952 -68.101 -16.563 -6.164 -0.777 0.759 H8 P3E 67 P3E H9 H9 H 0 1 N N N 78.065 -70.550 -16.288 -4.090 2.211 1.558 H9 P3E 68 P3E H10 H10 H 0 1 N N N 77.626 -70.040 -18.932 -6.180 1.049 3.408 H10 P3E 69 P3E H11 H11 H 0 1 N N N 76.994 -67.706 -18.437 -4.640 -0.250 4.541 H11 P3E 70 P3E H12 H12 H 0 1 N N N 79.707 -67.778 -16.937 -2.324 0.723 2.858 H12 P3E 71 P3E H13 H13 H 0 1 N N N 78.817 -65.708 -15.907 -2.326 -1.418 4.225 H13 P3E 72 P3E H14 H14 H 0 1 N N N 78.771 -65.548 -17.696 -3.634 -2.021 3.180 H14 P3E 73 P3E H15 H15 H 0 1 N N N 72.490 -68.532 -16.501 -9.422 0.009 -0.988 H15 P3E 74 P3E H16 H16 H 0 1 N N N 71.951 -70.243 -16.418 -8.430 -1.347 -0.401 H16 P3E 75 P3E H17 H17 H 0 1 N N N 69.228 -68.014 -19.754 -5.905 -2.730 -4.092 H17 P3E 76 P3E H18 H18 H 0 1 N N N 70.292 -68.254 -17.544 -6.695 -2.314 -1.798 H18 P3E 77 P3E H19 H19 H 0 1 N N N 70.279 -69.014 -21.755 -6.700 -1.314 -5.944 H19 P3E 78 P3E H20 H20 H 0 1 N N N 73.465 -70.489 -19.319 -9.080 0.928 -3.206 H20 P3E 79 P3E H21 H21 H 0 1 N N N 73.228 -69.659 -22.228 -9.327 0.324 -6.252 H21 P3E 80 P3E H22 H22 H 0 1 N N N 73.101 -71.282 -21.470 -8.649 1.758 -5.446 H22 P3E 81 P3E H23 H23 H 0 1 N N N 71.767 -70.667 -22.504 -7.652 0.825 -6.587 H23 P3E 82 P3E H24 H24 H 0 1 N N N 81.960 -69.182 -10.593 8.856 6.504 0.682 H24 P3E 83 P3E H25 H25 H 0 1 N N N 84.829 -67.235 -11.501 8.561 7.078 -1.566 H25 P3E 84 P3E H26 H26 H 0 1 N N N 84.267 -68.616 -10.620 8.027 5.931 -2.672 H26 P3E 85 P3E H27 H27 H 0 1 N N N 77.775 -74.359 -17.847 -6.161 6.228 0.615 H27 P3E 86 P3E H28 H28 H 0 1 N N N 76.374 -75.332 -18.147 -7.468 6.557 -0.388 H28 P3E 87 P3E H29 H29 H 0 1 N N N 74.194 -74.376 -18.038 -8.722 4.809 -1.307 H29 P3E 88 P3E H30 H30 H 0 1 N N N 81.501 -65.341 -16.514 9.264 0.783 -3.661 H30 P3E 89 P3E H31 H31 H 0 1 N N N 83.546 -61.506 -15.450 8.611 -1.044 -4.263 H31 P3E 90 P3E H32 H32 H 0 1 N N N 76.980 -59.421 -13.843 3.349 -4.783 -2.534 H32 P3E 91 P3E H33 H33 H 0 1 N N N 79.673 -70.763 -18.033 -5.395 2.920 4.668 H33 P3E 92 P3E H34 H34 H 0 1 N N N 78.794 -66.630 -19.497 -3.983 1.772 5.680 H34 P3E 93 P3E H35 H35 H 0 1 N N N 74.624 -65.243 -18.913 -2.706 -4.243 1.122 H35 P3E 94 P3E H36 H36 H 0 1 N N N 73.884 -63.482 -15.690 0.190 -5.443 -0.787 H36 P3E 95 # # 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 P3E C28 C27 SING N N 1 P3E C25 C27 DOUB Y N 2 P3E C25 C23 SING Y N 3 P3E C27 C26 SING Y N 4 P3E C23 C24 DOUB Y N 5 P3E C26 C22 DOUB Y N 6 P3E O12 C18 SING N N 7 P3E O15 P2 DOUB N N 8 P3E C24 C22 SING Y N 9 P3E C18 C17 SING N N 10 P3E C18 C19 SING N N 11 P3E C22 C21 SING N N 12 P3E C17 O11 SING N N 13 P3E C17 C16 SING N N 14 P3E O14 P2 SING N N 15 P3E N8 C12 SING N N 16 P3E N9 C12 SING N N 17 P3E N9 C13 SING N N 18 P3E P2 O16 SING N N 19 P3E P2 O13 SING N N 20 P3E C12 N7 DOUB N N 21 P3E O10 C13 DOUB N N 22 P3E C13 C14 SING N N 23 P3E N7 C15 SING N N 24 P3E C14 C15 DOUB Y N 25 P3E C14 N6 SING Y N 26 P3E C15 N10 SING Y N 27 P3E O16 P3 SING N N 28 P3E N6 C21 SING N N 29 P3E N6 C11 SING Y N 30 P3E C19 C20 SING N N 31 P3E C19 O9 SING N N 32 P3E N10 C11 DOUB Y N 33 P3E N10 C16 SING N N 34 P3E C20 O13 SING N N 35 P3E C16 O9 SING N N 36 P3E O2 C6 SING N N 37 P3E O18 P3 DOUB N N 38 P3E O6 P1 DOUB N N 39 P3E P3 O17 SING N N 40 P3E P3 O8 SING N N 41 P3E O3 C7 SING N N 42 P3E C6 C7 SING N N 43 P3E C6 C5 SING N N 44 P3E C7 C8 SING N N 45 P3E O5 P1 SING N N 46 P3E O5 C9 SING N N 47 P3E O8 P1 SING N N 48 P3E P1 O7 SING N N 49 P3E C5 N5 SING N N 50 P3E C5 O4 SING N N 51 P3E C9 C8 SING N N 52 P3E C8 O4 SING N N 53 P3E C10 N5 SING Y N 54 P3E C10 N4 DOUB Y N 55 P3E N5 C2 SING Y N 56 P3E N4 C3 SING Y N 57 P3E C2 C3 DOUB Y N 58 P3E C2 N3 SING N N 59 P3E C3 C4 SING N N 60 P3E N3 C1 DOUB N N 61 P3E C4 O1 DOUB N N 62 P3E C4 N1 SING N N 63 P3E C1 N2 SING N N 64 P3E C1 N1 SING N N 65 P3E C5 H1 SING N N 66 P3E C6 H2 SING N N 67 P3E C7 H3 SING N N 68 P3E C8 H4 SING N N 69 P3E C9 H5 SING N N 70 P3E C9 H6 SING N N 71 P3E C10 H7 SING N N 72 P3E C11 H8 SING N N 73 P3E C16 H9 SING N N 74 P3E C17 H10 SING N N 75 P3E C18 H11 SING N N 76 P3E C19 H12 SING N N 77 P3E C20 H13 SING N N 78 P3E C20 H14 SING N N 79 P3E C21 H15 SING N N 80 P3E C21 H16 SING N N 81 P3E C23 H17 SING N N 82 P3E C24 H18 SING N N 83 P3E C25 H19 SING N N 84 P3E C26 H20 SING N N 85 P3E C28 H21 SING N N 86 P3E C28 H22 SING N N 87 P3E C28 H23 SING N N 88 P3E N1 H24 SING N N 89 P3E N2 H25 SING N N 90 P3E N2 H26 SING N N 91 P3E N8 H27 SING N N 92 P3E N8 H28 SING N N 93 P3E N9 H29 SING N N 94 P3E O2 H30 SING N N 95 P3E O3 H31 SING N N 96 P3E O7 H32 SING N N 97 P3E O11 H33 SING N N 98 P3E O12 H34 SING N N 99 P3E O14 H35 SING N N 100 P3E O17 H36 SING N N 101 # # 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 P3E InChI InChI 1.03 "InChI=1S/C28H35N10O18P3/c1-11-3-2-4-12(5-11)6-36-10-38(22-16(36)24(44)35-28(30)33-22)26-20(42)18(40)14(54-26)8-52-58(47,48)56-59(49,50)55-57(45,46)51-7-13-17(39)19(41)25(53-13)37-9-31-15-21(37)32-27(29)34-23(15)43/h2-5,9-10,13-14,17-20,25-26,39-42H,6-8H2,1H3,(H8-,29,30,32,33,34,35,43,44,45,46,47,48,49,50)/p+1/t13-,14-,17-,18-,19-,20-,25-,26-/m1/s1" P3E InChIKey InChI 1.03 PSRZFZZOIWOJQD-RTZOWOBBSA-O P3E SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cn2c[n+]([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)c7N=C(N)NC(=O)c27)c1" P3E SMILES CACTVS 3.385 "Cc1cccc(Cn2c[n+]([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O)c7N=C(N)NC(=O)c27)c1" P3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)Cn2c[n+](c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O" P3E SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)Cn2c[n+](c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id P3E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 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 P3E "Create component" 2020-04-14 PDBE P3E "Initial release" 2020-04-29 RCSB ##