data_K28 # _chem_comp.id K28 _chem_comp.name "[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N11 O10 P" _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 2020-05-08 _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 663.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K28 _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 6RGF _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 K28 O3 O1 O 0 1 N N N 18.402 9.685 16.295 -4.196 -0.425 2.319 O3 K28 1 K28 C4 C1 C 0 1 Y N N 18.355 11.480 12.800 -2.905 -0.026 -1.588 C4 K28 2 K28 C5 C2 C 0 1 Y N N 20.206 12.419 12.302 -4.154 -1.648 -2.321 C5 K28 3 K28 O4 O2 O 0 1 N N N 17.189 8.461 18.100 -2.250 -1.671 3.572 O4 K28 4 K28 C6 C3 C 0 1 Y N N 21.270 13.207 11.809 -4.763 -2.741 -2.966 C6 K28 5 K28 N1 N1 N 0 1 Y N N 18.828 12.559 12.206 -2.982 -0.994 -2.471 N1 K28 6 K28 C7 C4 C 0 1 Y N N 22.706 11.620 12.684 -6.573 -2.523 -1.551 C7 K28 7 K28 C8 C5 C 0 1 Y N N 20.555 11.255 12.970 -4.849 -1.031 -1.265 C8 K28 8 K28 N2 N2 N 0 1 N N N 21.097 14.347 11.134 -4.128 -3.390 -4.010 N2 K28 9 K28 C9 C6 C 0 1 N N R 19.227 9.369 13.993 -4.344 0.919 0.270 C9 K28 10 K28 O5 O3 O 0 1 N N N 17.950 10.837 18.481 -4.639 -2.761 3.440 O5 K28 11 K28 C10 C7 C 0 1 N N R 18.243 7.284 13.597 -3.752 2.963 1.184 C10 K28 12 K28 O6 O4 O 0 1 N N N 16.052 10.360 16.889 -3.179 -2.542 1.393 O6 K28 13 K28 C11 C8 C 0 1 N N N 17.053 6.996 12.710 -2.585 3.948 1.090 C11 K28 14 K28 C12 C9 C 0 1 N N R 17.895 7.725 15.020 -3.468 1.917 2.280 C12 K28 15 K28 N3 N3 N 0 1 Y N N 22.528 12.767 12.022 -5.960 -3.136 -2.547 N3 K28 16 K28 C13 C10 C 0 1 N N R 18.056 9.241 14.964 -3.522 0.562 1.535 C13 K28 17 K28 O7 O5 O 0 1 N N N 16.036 8.460 9.915 3.514 1.013 -0.882 O7 K28 18 K28 C14 C11 C 0 1 N N N 14.013 9.641 10.531 2.497 2.974 -1.924 C14 K28 19 K28 O8 O6 O 0 1 N N N 17.645 10.532 7.861 5.932 2.268 1.380 O8 K28 20 K28 C15 C12 C 0 1 N N R 15.388 9.745 9.894 3.184 2.405 -0.681 C15 K28 21 K28 N4 N4 N 0 1 Y N N 21.788 10.799 13.200 -6.043 -1.498 -0.918 N4 K28 22 K28 N N5 N 0 1 N N N 14.042 9.439 11.978 1.260 2.227 -2.186 N K28 23 K28 C C13 C 0 1 N N N 12.806 8.820 12.461 0.773 2.475 -3.549 C K28 24 K28 O O7 O 0 1 N N N 19.027 8.357 13.025 -3.897 2.252 -0.057 O K28 25 K28 C1 C14 C 0 1 N N N 14.364 10.635 12.755 0.228 2.553 -1.192 C1 K28 26 K28 C16 C15 C 0 1 N N R 16.980 8.420 8.859 4.552 0.725 0.080 C16 K28 27 K28 C17 C16 C 0 1 N N R 16.624 9.542 7.867 5.463 1.973 0.063 C17 K28 28 K28 C18 C17 C 0 1 N N S 15.296 10.084 8.414 4.542 3.103 -0.449 C18 K28 29 K28 C19 C18 C 0 1 Y N N 15.937 6.466 7.624 5.420 -0.956 -1.589 C19 K28 30 K28 C2 C19 C 0 1 N N N 15.802 10.913 12.875 -0.903 1.622 -1.335 C2 K28 31 K28 C20 C20 C 0 1 Y N N 17.541 5.072 7.578 6.562 -2.292 -0.319 C20 K28 32 K28 C21 C21 C 0 1 Y N N 18.433 4.001 7.409 7.357 -3.286 0.278 C21 K28 33 K28 C22 C22 C 0 1 Y N N 19.995 5.271 8.550 7.035 -2.266 2.324 C22 K28 34 K28 C23 C23 C 0 1 Y N N 18.009 6.186 8.254 6.025 -1.288 0.505 C23 K28 35 K28 C3 C24 C 0 1 N N N 16.976 11.152 12.867 -1.805 0.880 -1.449 C3 K28 36 K28 N10 N6 N 0 1 Y N N 19.236 6.347 8.770 6.285 -1.315 1.808 N10 K28 37 K28 N5 N7 N 0 1 Y N N 19.355 10.646 13.300 -4.044 -0.012 -0.821 N5 K28 38 K28 N6 N8 N 0 1 Y N N 16.973 7.083 8.279 5.306 -0.465 -0.323 N6 K28 39 K28 N7 N9 N 0 1 Y N N 16.220 5.265 7.184 6.158 -2.029 -1.584 N7 K28 40 K28 N8 N10 N 0 1 N N N 18.126 2.868 6.770 7.913 -4.299 -0.483 N8 K28 41 K28 N9 N11 N 0 1 Y N N 19.678 4.137 7.918 7.562 -3.230 1.590 N9 K28 42 K28 O1 O8 O 0 1 N N N 15.952 7.847 13.006 -2.907 4.980 0.155 O1 K28 43 K28 O2 O9 O 0 1 N N N 18.808 7.146 15.945 -4.473 1.971 3.295 O2 K28 44 K28 O9 O10 O 0 1 N N N 15.189 11.490 8.225 4.415 4.131 0.535 O9 K28 45 K28 P P1 P 0 1 N N N 17.334 9.848 17.514 -3.557 -1.865 2.653 P K28 46 K28 H1 H1 H 0 1 N N N 16.300 8.152 17.968 -2.423 -1.233 4.416 H1 K28 47 K28 H2 H2 H 0 1 N N N 23.733 11.315 12.820 -7.546 -2.878 -1.243 H2 K28 48 K28 H3 H3 H 0 1 N N N 21.988 14.720 10.875 -4.558 -4.142 -4.446 H3 K28 49 K28 H4 H4 H 0 1 N N N 20.559 14.168 10.310 -3.254 -3.092 -4.306 H4 K28 50 K28 H5 H5 H 0 1 N N N 20.155 9.169 14.549 -5.411 0.916 0.493 H5 K28 51 K28 H6 H6 H 0 1 N N N 17.410 11.618 18.523 -4.321 -3.644 3.675 H6 K28 52 K28 H7 H7 H 0 1 N N N 18.860 6.375 13.659 -4.673 3.499 1.413 H7 K28 53 K28 H8 H8 H 0 1 N N N 16.744 5.951 12.858 -2.403 4.390 2.070 H8 K28 54 K28 H9 H9 H 0 1 N N N 17.347 7.147 11.661 -1.691 3.422 0.757 H9 K28 55 K28 H10 H10 H 0 1 N N N 16.853 7.461 15.255 -2.481 2.078 2.713 H10 K28 56 K28 H11 H11 H 0 1 N N N 17.151 9.730 14.573 -2.521 0.226 1.265 H11 K28 57 K28 H12 H12 H 0 1 N N N 13.464 10.571 10.323 2.260 4.025 -1.759 H12 K28 58 K28 H13 H13 H 0 1 N N N 13.483 8.792 10.074 3.165 2.883 -2.782 H13 K28 59 K28 H14 H14 H 0 1 N N N 18.447 10.158 7.517 6.460 3.076 1.437 H14 K28 60 K28 H15 H15 H 0 1 N N N 15.990 10.503 10.417 2.542 2.520 0.192 H15 K28 61 K28 H17 H17 H 0 1 N N N 12.865 8.684 13.551 1.566 2.252 -4.264 H17 K28 62 K28 H18 H18 H 0 1 N N N 11.952 9.469 12.218 -0.087 1.836 -3.750 H18 K28 63 K28 H19 H19 H 0 1 N N N 12.672 7.842 11.976 0.480 3.520 -3.647 H19 K28 64 K28 H20 H20 H 0 1 N N N 13.886 11.499 12.270 0.648 2.464 -0.190 H20 K28 65 K28 H21 H21 H 0 1 N N N 13.953 10.509 13.767 -0.119 3.574 -1.350 H21 K28 66 K28 H22 H22 H 0 1 N N N 17.984 8.629 9.258 4.122 0.583 1.071 H22 K28 67 K28 H23 H23 H 0 1 N N N 16.469 9.117 6.864 6.302 1.826 -0.617 H23 K28 68 K28 H24 H24 H 0 1 N N N 14.453 9.548 7.954 4.925 3.513 -1.384 H24 K28 69 K28 H25 H25 H 0 1 N N N 14.972 6.930 7.483 4.962 -0.523 -2.466 H25 K28 70 K28 H26 H26 H 0 1 N N N 21.003 5.324 8.935 7.228 -2.258 3.386 H26 K28 71 K28 H27 H27 H 0 1 N N N 18.919 2.259 6.770 7.756 -4.330 -1.439 H27 K28 72 K28 H28 H28 H 0 1 N N N 17.362 2.420 7.235 8.459 -4.980 -0.059 H28 K28 73 K28 H29 H29 H 0 1 N N N 15.226 7.637 12.431 -2.211 5.642 0.045 H29 K28 74 K28 H30 H30 H 0 1 N N N 18.586 7.424 16.826 -4.522 2.820 3.755 H30 K28 75 K28 H31 H31 H 0 1 N N N 14.359 11.794 8.573 5.250 4.562 0.764 H31 K28 76 # # 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 K28 N8 C21 SING N N 1 K28 N7 C20 SING Y N 2 K28 N7 C19 DOUB Y N 3 K28 C21 C20 DOUB Y N 4 K28 C21 N9 SING Y N 5 K28 C20 C23 SING Y N 6 K28 C19 N6 SING Y N 7 K28 O8 C17 SING N N 8 K28 C17 C18 SING N N 9 K28 C17 C16 SING N N 10 K28 N9 C22 DOUB Y N 11 K28 O9 C18 SING N N 12 K28 C23 N6 SING Y N 13 K28 C23 N10 DOUB Y N 14 K28 N6 C16 SING N N 15 K28 C18 C15 SING N N 16 K28 C22 N10 SING Y N 17 K28 C16 O7 SING N N 18 K28 C15 O7 SING N N 19 K28 C15 C14 SING N N 20 K28 C14 N SING N N 21 K28 N2 C6 SING N N 22 K28 C6 N3 DOUB Y N 23 K28 C6 C5 SING Y N 24 K28 N C SING N N 25 K28 N C1 SING N N 26 K28 N3 C7 SING Y N 27 K28 N1 C5 SING Y N 28 K28 N1 C4 DOUB Y N 29 K28 C5 C8 DOUB Y N 30 K28 C7 N4 DOUB Y N 31 K28 C11 O1 SING N N 32 K28 C11 C10 SING N N 33 K28 C1 C2 SING N N 34 K28 C4 C3 SING N N 35 K28 C4 N5 SING Y N 36 K28 C3 C2 TRIP N N 37 K28 C8 N4 SING Y N 38 K28 C8 N5 SING Y N 39 K28 O C10 SING N N 40 K28 O C9 SING N N 41 K28 N5 C9 SING N N 42 K28 C10 C12 SING N N 43 K28 C9 C13 SING N N 44 K28 C13 C12 SING N N 45 K28 C13 O3 SING N N 46 K28 C12 O2 SING N N 47 K28 O3 P SING N N 48 K28 O6 P DOUB N N 49 K28 P O4 SING N N 50 K28 P O5 SING N N 51 K28 O4 H1 SING N N 52 K28 C7 H2 SING N N 53 K28 N2 H3 SING N N 54 K28 N2 H4 SING N N 55 K28 C9 H5 SING N N 56 K28 O5 H6 SING N N 57 K28 C10 H7 SING N N 58 K28 C11 H8 SING N N 59 K28 C11 H9 SING N N 60 K28 C12 H10 SING N N 61 K28 C13 H11 SING N N 62 K28 C14 H12 SING N N 63 K28 C14 H13 SING N N 64 K28 O8 H14 SING N N 65 K28 C15 H15 SING N N 66 K28 C H17 SING N N 67 K28 C H18 SING N N 68 K28 C H19 SING N N 69 K28 C1 H20 SING N N 70 K28 C1 H21 SING N N 71 K28 C16 H22 SING N N 72 K28 C17 H23 SING N N 73 K28 C18 H24 SING N N 74 K28 C19 H25 SING N N 75 K28 C22 H26 SING N N 76 K28 N8 H27 SING N N 77 K28 N8 H28 SING N N 78 K28 O1 H29 SING N N 79 K28 O2 H30 SING N N 80 K28 O9 H31 SING N N 81 # # 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 K28 InChI InChI 1.03 "InChI=1S/C24H30N11O10P/c1-33(5-10-15(37)17(39)23(43-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(45-46(40,41)42)16(38)11(6-36)44-24/h7-11,15-18,23-24,36-39H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)(H2,40,41,42)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1" K28 InChIKey InChI 1.03 LZWZGJMZXMPLGZ-KRSQEUQLSA-N K28 SMILES_CANONICAL CACTVS 3.385 "CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56" K28 SMILES CACTVS 3.385 "CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56" K28 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O" K28 SMILES "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O)(O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O" # _pdbx_chem_comp_identifier.comp_id K28 _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~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen 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 K28 "Create component" 2019-04-16 RCSB K28 "Initial release" 2020-05-13 RCSB ##