data_K3E # _chem_comp.id K3E _chem_comp.name "(2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N11 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-16 _chem_comp.pdbx_modified_date 2020-02-14 _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 569.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3E _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 6RGA _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 K3E C2 C1 C 0 1 Y N N 19.918 5.356 8.432 7.586 -1.244 2.234 C2 K3E 1 K3E C4 C2 C 0 1 Y N N 17.926 6.280 8.192 6.020 -1.055 0.563 C4 K3E 2 K3E C5 C3 C 0 1 Y N N 17.533 5.204 7.502 6.492 -2.253 0.000 C5 K3E 3 K3E C6 C4 C 0 1 Y N N 18.410 4.181 7.279 7.549 -2.917 0.645 C6 K3E 4 K3E N9 N1 N 0 1 Y N N 16.942 7.090 8.266 4.998 -0.633 -0.249 N9 K3E 5 K3E "C1'" C5 C 0 1 N N R 16.881 8.354 8.885 4.192 0.577 -0.070 "C1'" K3E 6 K3E "C2'" C6 C 0 1 N N R 16.711 9.479 7.863 4.865 1.780 -0.767 "C2'" K3E 7 K3E "C3'" C7 C 0 1 N N S 15.481 10.211 8.404 3.683 2.591 -1.343 "C3'" K3E 8 K3E "C4'" C8 C 0 1 N N R 15.403 9.687 9.820 2.434 1.782 -0.926 "C4'" K3E 9 K3E "C5'" C9 C 0 1 N N N 14.003 9.935 10.496 1.382 1.817 -2.036 "C5'" K3E 10 K3E C8 C10 C 0 1 Y N N 15.958 6.526 7.637 4.870 -1.546 -1.253 C8 K3E 11 K3E CAP C11 C 0 1 N N N 14.287 11.123 12.793 -0.859 1.141 -2.552 CAP K3E 12 K3E CAQ C12 C 0 1 N N N 15.714 11.375 12.749 -2.029 0.448 -1.987 CAQ K3E 13 K3E CAR C13 C 0 1 N N N 16.843 11.568 12.707 -2.962 -0.104 -1.537 CAR K3E 14 K3E CAS C14 C 0 1 Y N N 18.230 11.703 12.707 -4.100 -0.778 -0.988 CAS K3E 15 K3E CAU C15 C 0 1 Y N N 20.217 11.350 13.109 -5.800 -1.290 0.330 CAU K3E 16 K3E CAW C16 C 0 1 Y N N 22.429 11.609 13.007 -7.622 -2.428 1.150 CAW K3E 17 K3E CAY C17 C 0 1 Y N N 21.229 13.101 11.903 -6.640 -3.271 -0.762 CAY K3E 18 K3E CAZ C18 C 0 1 Y N N 20.101 12.440 12.323 -5.703 -2.222 -0.718 CAZ K3E 19 K3E CBC C19 C 0 1 N N R 18.597 9.818 14.091 -4.480 0.771 0.979 CBC K3E 20 K3E CBE C20 C 0 1 N N R 19.329 9.246 16.139 -3.446 2.821 1.016 CBE K3E 21 K3E CBF C21 C 0 1 N N N 20.820 9.370 16.281 -2.645 3.818 0.177 CBF K3E 22 K3E CBH C22 C 0 1 N N S 19.246 8.017 15.311 -2.494 1.906 1.818 CBH K3E 23 K3E CBJ C23 C 0 1 N N R 19.296 8.570 13.922 -3.190 0.527 1.794 CBJ K3E 24 K3E N1 N2 N 0 1 Y N N 19.590 4.309 7.780 8.060 -2.375 1.746 N1 K3E 25 K3E N3 N3 N 0 1 Y N N 19.128 6.320 8.628 6.591 -0.592 1.670 N3 K3E 26 K3E N6 N4 N 0 1 N N N 18.113 3.111 6.626 8.056 -4.101 0.138 N6 K3E 27 K3E N7 N5 N 0 1 Y N N 16.321 5.399 7.173 5.747 -2.496 -1.105 N7 K3E 28 K3E NAT N6 N 0 1 Y N N 19.037 10.923 13.314 -4.782 -0.389 0.138 NAT K3E 29 K3E NAV N7 N 0 1 Y N N 21.415 10.952 13.430 -6.767 -1.430 1.231 NAV K3E 30 K3E NAX N8 N 0 1 Y N N 22.371 12.637 12.254 -7.569 -3.330 0.186 NAX K3E 31 K3E NBA N9 N 0 1 Y N N 18.861 12.623 12.117 -4.653 -1.859 -1.487 NBA K3E 32 K3E NBB N10 N 0 1 N N N 21.182 14.148 11.174 -6.593 -4.221 -1.767 NBB K3E 33 K3E NBG N11 N 0 1 N N N 21.096 10.593 16.984 -3.567 4.730 -0.513 NBG K3E 34 K3E "O2'" O1 O 0 1 N N N 17.798 10.287 7.873 5.595 2.563 0.179 "O2'" K3E 35 K3E "O3'" O2 O 0 1 N N N 15.670 11.557 8.424 3.646 3.899 -0.770 "O3'" K3E 36 K3E "O4'" O3 O 0 1 N N N 15.734 8.369 9.622 2.916 0.434 -0.732 "O4'" K3E 37 K3E "O5'" O4 O 0 1 N N N 13.923 9.982 11.955 0.193 1.164 -1.586 "O5'" K3E 38 K3E OBD O5 O 0 1 N N N 18.846 10.253 15.389 -4.186 1.924 0.160 OBD K3E 39 K3E OBI O6 O 0 1 N N N 18.031 7.437 15.576 -2.362 2.377 3.161 OBI K3E 40 K3E OBK O7 O 0 1 N N N 18.501 7.863 13.122 -3.508 0.103 3.121 OBK K3E 41 K3E H1 H1 H 0 1 N N N 20.918 5.420 8.835 8.028 -0.840 3.134 H1 K3E 42 K3E H2 H2 H 0 1 N N N 17.773 8.544 9.500 4.048 0.783 0.990 H2 K3E 43 K3E H3 H3 H 0 1 N N N 16.497 9.060 6.869 5.523 1.439 -1.567 H3 K3E 44 K3E H4 H4 H 0 1 N N N 14.586 9.916 7.837 3.755 2.652 -2.429 H4 K3E 45 K3E H5 H5 H 0 1 N N N 16.168 10.193 10.427 2.020 2.176 0.002 H5 K3E 46 K3E H6 H6 H 0 1 N N N 13.629 10.899 10.121 1.154 2.853 -2.288 H6 K3E 47 K3E H7 H7 H 0 1 N N N 13.335 9.127 10.162 1.766 1.305 -2.918 H7 K3E 48 K3E H8 H8 H 0 1 N N N 14.972 6.952 7.524 4.147 -1.490 -2.054 H8 K3E 49 K3E H9 H9 H 0 1 N N N 13.754 12.016 12.434 -0.521 0.614 -3.445 H9 K3E 50 K3E H10 H10 H 0 1 N N N 13.992 10.913 13.832 -1.134 2.162 -2.815 H10 K3E 51 K3E H11 H11 H 0 1 N N N 23.407 11.267 13.311 -8.395 -2.512 1.899 H11 K3E 52 K3E H12 H12 H 0 1 N N N 17.519 9.661 13.941 -5.315 0.984 1.647 H12 K3E 53 K3E H13 H13 H 0 1 N N N 18.834 9.123 17.114 -4.122 3.349 1.689 H13 K3E 54 K3E H14 H14 H 0 1 N N N 21.214 8.515 16.850 -1.985 4.392 0.827 H14 K3E 55 K3E H15 H15 H 0 1 N N N 21.289 9.396 15.287 -2.050 3.278 -0.560 H15 K3E 56 K3E H16 H16 H 0 1 N N N 20.097 7.347 15.503 -1.519 1.853 1.335 H16 K3E 57 K3E H17 H17 H 0 1 N N N 20.328 8.698 13.562 -2.559 -0.210 1.297 H17 K3E 58 K3E H18 H18 H 0 1 N N N 18.905 2.500 6.608 7.681 -4.482 -0.672 H18 K3E 59 K3E H19 H19 H 0 1 N N N 17.346 2.650 7.073 8.785 -4.550 0.592 H19 K3E 60 K3E H20 H20 H 0 1 N N N 22.112 14.461 10.979 -7.243 -4.941 -1.784 H20 K3E 61 K3E H21 H21 H 0 1 N N N 20.715 13.936 10.315 -5.910 -4.167 -2.454 H21 K3E 62 K3E H22 H22 H 0 1 N N N 22.084 10.700 17.092 -3.062 5.399 -1.074 H22 K3E 63 K3E H23 H23 H 0 1 N N N 20.732 11.366 16.464 -4.232 4.218 -1.073 H23 K3E 64 K3E H25 H25 H 0 1 N N N 18.548 9.813 7.534 5.989 3.364 -0.193 H25 K3E 65 K3E H26 H26 H 0 1 N N N 14.891 11.982 8.764 4.435 4.430 -0.950 H26 K3E 66 K3E H27 H27 H 0 1 N N N 18.029 7.096 16.463 -1.775 1.839 3.710 H27 K3E 67 K3E H28 H28 H 0 1 N N N 18.892 7.013 12.957 -2.735 -0.065 3.676 H28 K3E 68 # # 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 K3E N6 C6 SING N N 1 K3E N7 C5 SING Y N 2 K3E N7 C8 DOUB Y N 3 K3E C6 C5 DOUB Y N 4 K3E C6 N1 SING Y N 5 K3E C5 C4 SING Y N 6 K3E C8 N9 SING Y N 7 K3E N1 C2 DOUB Y N 8 K3E "C2'" "O2'" SING N N 9 K3E "C2'" "C3'" SING N N 10 K3E "C2'" "C1'" SING N N 11 K3E C4 N9 SING Y N 12 K3E C4 N3 DOUB Y N 13 K3E N9 "C1'" SING N N 14 K3E "C3'" "O3'" SING N N 15 K3E "C3'" "C4'" SING N N 16 K3E C2 N3 SING Y N 17 K3E "C1'" "O4'" SING N N 18 K3E "O4'" "C4'" SING N N 19 K3E "C4'" "C5'" SING N N 20 K3E "C5'" "O5'" SING N N 21 K3E NBB CAY SING N N 22 K3E CAY NAX DOUB Y N 23 K3E CAY CAZ SING Y N 24 K3E "O5'" CAP SING N N 25 K3E NBA CAZ SING Y N 26 K3E NBA CAS DOUB Y N 27 K3E NAX CAW SING Y N 28 K3E CAZ CAU DOUB Y N 29 K3E CAS CAR SING N N 30 K3E CAS NAT SING Y N 31 K3E CAR CAQ TRIP N N 32 K3E CAQ CAP SING N N 33 K3E CAW NAV DOUB Y N 34 K3E CAU NAT SING Y N 35 K3E CAU NAV SING Y N 36 K3E OBK CBJ SING N N 37 K3E NAT CBC SING N N 38 K3E CBJ CBC SING N N 39 K3E CBJ CBH SING N N 40 K3E CBC OBD SING N N 41 K3E CBH OBI SING N N 42 K3E CBH CBE SING N N 43 K3E OBD CBE SING N N 44 K3E CBE CBF SING N N 45 K3E CBF NBG SING N N 46 K3E C2 H1 SING N N 47 K3E "C1'" H2 SING N N 48 K3E "C2'" H3 SING N N 49 K3E "C3'" H4 SING N N 50 K3E "C4'" H5 SING N N 51 K3E "C5'" H6 SING N N 52 K3E "C5'" H7 SING N N 53 K3E C8 H8 SING N N 54 K3E CAP H9 SING N N 55 K3E CAP H10 SING N N 56 K3E CAW H11 SING N N 57 K3E CBC H12 SING N N 58 K3E CBE H13 SING N N 59 K3E CBF H14 SING N N 60 K3E CBF H15 SING N N 61 K3E CBH H16 SING N N 62 K3E CBJ H17 SING N N 63 K3E N6 H18 SING N N 64 K3E N6 H19 SING N N 65 K3E NBB H20 SING N N 66 K3E NBB H21 SING N N 67 K3E NBG H22 SING N N 68 K3E NBG H23 SING N N 69 K3E "O2'" H25 SING N N 70 K3E "O3'" H26 SING N N 71 K3E OBI H27 SING N N 72 K3E OBK H28 SING N N 73 # # 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 K3E InChI InChI 1.03 "InChI=1S/C23H27N11O7/c24-4-9-14(35)17(38)23(40-9)34-11(32-13-19(26)28-7-30-21(13)34)2-1-3-39-5-10-15(36)16(37)22(41-10)33-8-31-12-18(25)27-6-29-20(12)33/h6-10,14-17,22-23,35-38H,3-5,24H2,(H2,25,27,29)(H2,26,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1" K3E InChIKey InChI 1.03 NNTKMVAYMCZJCQ-MKWZPUSRSA-N K3E SMILES_CANONICAL CACTVS 3.385 "NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56" K3E SMILES CACTVS 3.385 "NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56" K3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CN)O)O)N)O)O)N" K3E SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CN)O)O)N)O)O)N" # _pdbx_chem_comp_identifier.comp_id K3E _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})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K3E "Create component" 2019-04-16 RCSB K3E "Initial release" 2020-02-19 RCSB ##