data_KT2 # _chem_comp.id KT2 _chem_comp.name "2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N9 O13 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-20 _chem_comp.pdbx_modified_date 2019-11-22 _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 673.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KT2 _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 6S26 _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 KT2 C1 C1 C 0 1 Y N N 3.692 28.162 -13.857 -6.222 0.065 -0.167 C1 KT2 1 KT2 C2 C2 C 0 1 Y N N 2.345 28.159 -13.646 -7.192 -0.613 0.580 C2 KT2 2 KT2 C3 C3 C 0 1 N N N 1.623 27.027 -13.953 -8.436 0.021 0.809 C3 KT2 3 KT2 C4 C4 C 0 1 Y N N 3.182 30.063 -13.073 -5.457 -1.905 0.456 C4 KT2 4 KT2 C5 C5 C 0 1 N N R 6.907 31.753 -13.848 -2.000 -0.794 0.573 C5 KT2 5 KT2 C6 C6 C 0 1 N N R 5.876 30.903 -14.548 -2.947 0.305 0.030 C6 KT2 6 KT2 C7 C7 C 0 1 N N R 5.631 29.702 -13.629 -3.874 -0.494 -0.911 C7 KT2 7 KT2 C12 C8 C 0 1 Y N N -0.353 33.185 -16.381 7.608 1.213 0.652 C12 KT2 8 KT2 C11 C9 C 0 1 Y N N 0.325 34.416 -16.064 6.841 0.451 -0.248 C11 KT2 9 KT2 O11 O1 O 0 1 N N N 4.717 30.203 -17.483 -1.255 2.276 1.385 O11 KT2 10 KT2 N8 N1 N 0 1 N N N 4.247 24.955 -15.124 -7.875 3.119 -0.934 N8 KT2 11 KT2 C9 C10 C 0 1 N N N 6.005 32.433 -11.735 -1.580 -3.170 -0.146 C9 KT2 12 KT2 O9 O2 O 0 1 N N N 6.389 30.630 -15.825 -2.205 1.260 -0.724 O9 KT2 13 KT2 N N2 N 0 1 N N N 2.247 25.970 -14.440 -8.632 1.255 0.296 N KT2 14 KT2 C C11 C 0 1 N N N 3.558 25.998 -14.630 -7.648 1.865 -0.424 C KT2 15 KT2 O O3 O 0 1 N N N 0.407 26.987 -13.775 -9.310 -0.534 1.454 O KT2 16 KT2 C10 C12 C 0 1 Y N N -1.610 35.238 -15.159 8.737 -0.724 -0.813 C10 KT2 17 KT2 C13 C13 C 0 1 Y N N -1.673 33.092 -16.036 8.979 0.938 0.769 C13 KT2 18 KT2 C14 C14 C 0 1 Y N N 1.759 33.054 -17.045 5.474 1.928 0.745 C14 KT2 19 KT2 C15 C15 C 0 1 N N S 4.104 34.530 -14.882 2.344 -0.506 -0.050 C15 KT2 20 KT2 C16 C16 C 0 1 N N R 2.853 35.374 -14.911 3.836 -0.837 -0.241 C16 KT2 21 KT2 C17 C17 C 0 1 N N R 2.545 35.336 -16.358 4.429 0.390 -0.950 C17 KT2 22 KT2 C18 C18 C 0 1 N N R 4.835 34.874 -16.168 2.131 0.825 -0.788 C18 KT2 23 KT2 C19 C19 C 0 1 N N N 5.758 33.802 -16.766 1.322 1.793 0.079 C19 KT2 24 KT2 C21 C20 C 0 1 Y N N 0.591 32.355 -16.997 6.685 2.159 1.276 C21 KT2 25 KT2 C8 C21 C 0 1 N N R 6.784 31.348 -12.419 -1.926 -1.765 -0.627 C8 KT2 26 KT2 N1 N3 N 0 1 N N N 4.270 27.075 -14.354 -6.486 1.289 -0.640 N1 KT2 27 KT2 N2 N4 N 0 1 Y N N 4.198 29.322 -13.509 -5.140 -0.769 -0.231 N2 KT2 28 KT2 N3 N5 N 0 1 Y N N 2.046 29.353 -13.150 -6.664 -1.811 0.931 N3 KT2 29 KT2 N4 N6 N 0 1 Y N N -2.256 34.116 -15.434 9.494 -0.033 0.020 N4 KT2 30 KT2 N5 N7 N 0 1 Y N N -0.340 35.409 -15.463 7.448 -0.502 -0.954 N5 KT2 31 KT2 N6 N8 N 0 1 Y N N 1.564 34.259 -16.501 5.555 0.912 -0.172 N6 KT2 32 KT2 N9 N9 N 0 1 N N N -2.381 31.996 -16.284 9.776 1.660 1.639 N9 KT2 33 KT2 O1 O4 O 0 1 N N N 6.097 30.104 -12.366 -3.223 -1.729 -1.235 O1 KT2 34 KT2 O10 O5 O 0 1 N N N 8.270 31.546 -14.248 -0.717 -0.266 0.879 O10 KT2 35 KT2 O12 O6 O 0 1 N N N 2.748 33.937 -12.427 0.727 -2.478 1.582 O12 KT2 36 KT2 O2 O7 O 0 1 N N N 4.823 32.636 -12.469 -0.236 -3.483 -0.524 O2 KT2 37 KT2 O3 O8 O 0 1 N N N 4.661 34.799 -11.127 2.251 -3.927 0.192 O3 KT2 38 KT2 O4 O9 O 0 1 N N N 6.894 31.129 -18.231 -1.888 3.854 -0.476 O4 KT2 39 KT2 O5 O10 O 0 1 N N N 3.760 35.122 -17.047 3.416 1.388 -1.061 O5 KT2 40 KT2 O6 O11 O 0 1 N N N 2.998 36.741 -14.497 3.991 -2.000 -1.056 O6 KT2 41 KT2 O7 O12 O 0 1 N N N 4.732 34.818 -13.675 1.527 -1.532 -0.618 O7 KT2 42 KT2 O8 O13 O 0 1 N N N 5.073 32.587 -17.060 0.213 2.290 -0.670 O8 KT2 43 KT2 P P1 P 0 1 N N N 4.173 34.061 -12.416 1.059 -2.844 0.187 P KT2 44 KT2 P1 P2 P 0 1 N N N 5.752 31.146 -17.158 -1.282 2.412 -0.087 P1 KT2 45 KT2 H4 H1 H 0 1 N N N 3.260 31.078 -12.713 -4.804 -2.756 0.584 H4 KT2 46 KT2 H5 H2 H 0 1 N N N 6.635 32.814 -13.954 -2.444 -1.285 1.436 H5 KT2 47 KT2 H6 H3 H 0 1 N N N 4.941 31.476 -14.629 -3.509 0.764 0.831 H6 KT2 48 KT2 H7 H4 H 0 1 N N N 6.209 28.844 -14.002 -4.052 0.077 -1.818 H7 KT2 49 KT2 HN81 H5 H 0 0 N N N 5.235 25.028 -15.260 -8.726 3.558 -0.779 HN81 KT2 50 KT2 HN82 H6 H 0 0 N N N 3.772 24.106 -15.356 -7.184 3.566 -1.448 HN82 KT2 51 KT2 H92 H7 H 0 1 N N N 6.596 33.361 -11.711 -1.673 -3.223 0.939 H92 KT2 52 KT2 H93 H8 H 0 1 N N N 5.760 32.128 -10.707 -2.260 -3.891 -0.601 H93 KT2 53 KT2 H H9 H 0 1 N N N 1.728 25.146 -14.666 -9.476 1.710 0.440 H KT2 54 KT2 H10 H10 H 0 1 N N N -2.142 36.040 -14.669 9.195 -1.505 -1.402 H10 KT2 55 KT2 H14 H11 H 0 1 N N N 2.691 32.693 -17.456 4.571 2.464 0.999 H14 KT2 56 KT2 H15 H12 H 0 1 N N N 3.814 33.470 -14.918 2.121 -0.391 1.011 H15 KT2 57 KT2 H16 H13 H 0 1 N N N 2.055 34.876 -14.341 4.319 -0.985 0.726 H16 KT2 58 KT2 H17 H14 H 0 1 N N N 2.094 36.292 -16.662 4.774 0.105 -1.945 H17 KT2 59 KT2 H18 H15 H 0 1 N N N 5.419 35.792 -16.010 1.605 0.645 -1.726 H18 KT2 60 KT2 H192 H16 H 0 0 N N N 6.561 33.588 -16.046 0.973 1.285 0.974 H192 KT2 61 KT2 H193 H17 H 0 0 N N N 6.195 34.193 -17.696 1.962 2.630 0.370 H193 KT2 62 KT2 H21 H18 H 0 1 N N N 0.425 31.353 -17.364 6.929 2.900 2.024 H21 KT2 63 KT2 H8 H19 H 0 1 N N N 7.783 31.265 -11.966 -1.178 -1.409 -1.334 H8 KT2 64 KT2 HN92 H20 H 0 0 N N N -3.316 32.121 -15.953 9.388 2.366 2.179 HN92 KT2 65 KT2 HN91 H21 H 0 0 N N N -2.396 31.825 -17.269 10.723 1.460 1.710 HN91 KT2 66 KT2 HO1 H22 H 0 1 N N N 8.837 32.125 -13.752 -0.691 0.258 1.692 HO1 KT2 67 KT2 H3 H23 H 0 1 N N N 3.912 35.028 -10.590 2.037 -4.745 0.660 H3 KT2 68 KT2 HO4 H24 H 0 1 N N N 6.687 30.491 -18.904 -1.382 4.600 -0.127 HO4 KT2 69 KT2 HO6 H25 H 0 1 N N N 3.196 36.772 -13.568 4.912 -2.254 -1.209 HO6 KT2 70 # # 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 KT2 O4 P1 SING N N 1 KT2 O11 P1 DOUB N N 2 KT2 P1 O8 SING N N 3 KT2 P1 O9 SING N N 4 KT2 O8 C19 SING N N 5 KT2 O5 C17 SING N N 6 KT2 O5 C18 SING N N 7 KT2 C14 C21 DOUB Y N 8 KT2 C14 N6 SING Y N 9 KT2 C21 C12 SING Y N 10 KT2 C19 C18 SING N N 11 KT2 N6 C17 SING N N 12 KT2 N6 C11 SING Y N 13 KT2 C12 C11 DOUB Y N 14 KT2 C12 C13 SING Y N 15 KT2 C17 C16 SING N N 16 KT2 N9 C13 SING N N 17 KT2 C18 C15 SING N N 18 KT2 C11 N5 SING Y N 19 KT2 C13 N4 DOUB Y N 20 KT2 O9 C6 SING N N 21 KT2 N5 C10 DOUB Y N 22 KT2 N4 C10 SING Y N 23 KT2 N8 C SING N N 24 KT2 C16 C15 SING N N 25 KT2 C16 O6 SING N N 26 KT2 C15 O7 SING N N 27 KT2 C N SING N N 28 KT2 C N1 DOUB N N 29 KT2 C6 C5 SING N N 30 KT2 C6 C7 SING N N 31 KT2 N C3 SING N N 32 KT2 N1 C1 SING N N 33 KT2 O10 C5 SING N N 34 KT2 C3 O DOUB N N 35 KT2 C3 C2 SING N N 36 KT2 C1 C2 DOUB Y N 37 KT2 C1 N2 SING Y N 38 KT2 C5 C8 SING N N 39 KT2 O7 P SING N N 40 KT2 C2 N3 SING Y N 41 KT2 C7 N2 SING N N 42 KT2 C7 O1 SING N N 43 KT2 N2 C4 SING Y N 44 KT2 N3 C4 DOUB Y N 45 KT2 O2 P SING N N 46 KT2 O2 C9 SING N N 47 KT2 O12 P DOUB N N 48 KT2 C8 O1 SING N N 49 KT2 C8 C9 SING N N 50 KT2 P O3 SING N N 51 KT2 C4 H4 SING N N 52 KT2 C5 H5 SING N N 53 KT2 C6 H6 SING N N 54 KT2 C7 H7 SING N N 55 KT2 N8 HN81 SING N N 56 KT2 N8 HN82 SING N N 57 KT2 C9 H92 SING N N 58 KT2 C9 H93 SING N N 59 KT2 N H SING N N 60 KT2 C10 H10 SING N N 61 KT2 C14 H14 SING N N 62 KT2 C15 H15 SING N N 63 KT2 C16 H16 SING N N 64 KT2 C17 H17 SING N N 65 KT2 C18 H18 SING N N 66 KT2 C19 H192 SING N N 67 KT2 C19 H193 SING N N 68 KT2 C21 H21 SING N N 69 KT2 C8 H8 SING N N 70 KT2 N9 HN92 SING N N 71 KT2 N9 HN91 SING N N 72 KT2 O10 HO1 SING N N 73 KT2 O3 H3 SING N N 74 KT2 O4 HO4 SING N N 75 KT2 O6 HO6 SING N N 76 # # 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 KT2 InChI InChI 1.03 "InChI=1S/C21H25N9O13P2/c22-15-7-1-2-29(16(7)25-5-24-15)19-12(32)13-9(41-19)4-39-45(36,37)43-14-11(31)8(3-38-44(34,35)42-13)40-20(14)30-6-26-10-17(30)27-21(23)28-18(10)33/h1-2,5-6,8-9,11-14,19-20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,27,28,33)/t8-,9-,11-,12-,13-,14-,19-,20-/m1/s1" KT2 InChIKey InChI 1.03 UTYHBKZTJXGVRM-NFASUMMFSA-N KT2 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6ccc7c(N)ncnc67" KT2 SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6ccc7c(N)ncnc67" KT2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)O" KT2 SMILES "OpenEye OEToolkits" 2.0.7 "c1cn(c2c1c(ncn2)N)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)O)O" # _pdbx_chem_comp_identifier.comp_id KT2 _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-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KT2 "Create component" 2019-06-20 PDBE KT2 "Initial release" 2019-11-27 RCSB ##