data_K8H # _chem_comp.id K8H _chem_comp.name "(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H28 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-02 _chem_comp.pdbx_modified_date 2020-05-29 _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 388.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8H _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 6RLL _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 K8H C1 C1 C 0 1 Y N N -36.157 -32.903 -2.548 5.851 -0.762 -0.668 C1 K8H 1 K8H O1 O1 O 0 1 N N N -31.135 -37.319 -2.697 -0.161 -3.604 -0.361 O1 K8H 2 K8H C2 C2 C 0 1 Y N N -35.865 -34.897 -3.496 3.749 0.054 -0.207 C2 K8H 3 K8H O2 O2 O 0 1 N N N -33.653 -37.773 -1.770 2.166 -2.899 0.567 O2 K8H 4 K8H C3 C3 C 0 1 Y N N -37.197 -34.943 -3.895 4.339 1.233 0.285 C3 K8H 5 K8H C4 C4 C 0 1 Y N N -37.367 -36.185 -4.592 3.237 2.091 0.717 C4 K8H 6 K8H C5 C5 C 0 1 Y N N -36.157 -36.796 -4.635 2.102 1.413 0.481 C5 K8H 7 K8H C6 C6 C 0 1 N N R -33.848 -36.304 -3.752 1.404 -0.809 -0.470 C6 K8H 8 K8H C7 C7 C 0 1 N N R -31.999 -37.040 -4.958 -0.865 -1.270 -0.492 C7 K8H 9 K8H C8 C8 C 0 1 N N N -31.878 -37.884 -6.213 -2.132 -0.750 0.192 C8 K8H 10 K8H C9 C9 C 0 1 N N N -29.384 -38.207 -6.327 -2.000 1.452 -0.827 C9 K8H 11 K8H C10 C10 C 0 1 N N N -28.484 -39.317 -6.871 -3.044 2.588 -0.962 C10 K8H 12 K8H C11 C11 C 0 1 N N N -29.392 -40.534 -6.956 -4.157 2.109 0.007 C11 K8H 13 K8H C12 C12 C 0 1 N N N -30.782 -39.913 -7.206 -4.128 0.578 -0.164 C12 K8H 14 K8H C13 C13 C 0 1 N N N -30.918 -39.483 -8.677 -4.357 -0.094 1.190 C13 K8H 15 K8H C14 C14 C 0 1 N N N -31.073 -40.673 -9.630 -5.757 0.260 1.699 C14 K8H 16 K8H C15 C15 C 0 1 N N N -31.927 -42.062 -7.878 -6.589 0.497 -0.565 C15 K8H 17 K8H N N1 N 0 1 N N N -39.308 -33.751 -3.899 6.364 2.486 0.733 N K8H 18 K8H C C16 C 0 1 Y N N -38.009 -33.842 -3.547 5.737 1.347 0.261 C K8H 19 K8H N1 N2 N 0 1 Y N N -37.456 -32.800 -2.887 6.445 0.330 -0.221 N1 K8H 20 K8H N2 N3 N 0 1 Y N N -35.297 -33.897 -2.800 4.544 -0.910 -0.670 N2 K8H 21 K8H N3 N4 N 0 1 Y N N -35.237 -36.030 -3.937 2.395 0.196 -0.079 N3 K8H 22 K8H O O3 O 0 1 N N N -33.225 -36.268 -5.018 0.098 -0.210 -0.615 O K8H 23 K8H N4 N5 N 0 1 N N N -30.727 -38.786 -6.232 -2.801 0.216 -0.689 N4 K8H 24 K8H N5 N6 N 0 1 N N N -32.160 -41.599 -9.246 -6.760 -0.185 0.724 N5 K8H 25 K8H C16 C17 C 0 1 N N N -31.891 -40.917 -6.878 -5.216 0.151 -1.148 C16 K8H 26 K8H C17 C18 C 0 1 N N S -32.063 -37.846 -3.637 -0.223 -2.376 0.368 C17 K8H 27 K8H C18 C19 C 0 1 N N R -33.519 -37.681 -3.175 1.203 -1.848 0.662 C18 K8H 28 K8H H1 H1 H 0 1 N N N -35.753 -32.067 -1.996 6.463 -1.565 -1.051 H1 K8H 29 K8H H2 H2 H 0 1 N N N -31.182 -37.819 -1.891 0.235 -4.335 0.133 H2 K8H 30 K8H H3 H3 H 0 1 N N N -33.433 -38.653 -1.487 2.081 -3.574 1.254 H3 K8H 31 K8H H4 H4 H 0 1 N N N -38.289 -36.564 -5.007 3.320 3.078 1.146 H4 K8H 32 K8H H5 H5 H 0 1 N N N -35.944 -37.730 -5.134 1.107 1.776 0.692 H5 K8H 33 K8H H6 H6 H 0 1 N N N -33.405 -35.540 -3.096 1.704 -1.302 -1.395 H6 K8H 34 K8H H7 H7 H 0 1 N N N -31.136 -36.359 -4.906 -1.112 -1.664 -1.478 H7 K8H 35 K8H H8 H8 H 0 1 N N N -31.797 -37.206 -7.076 -2.804 -1.584 0.394 H8 K8H 36 K8H H9 H9 H 0 1 N N N -32.791 -38.491 -6.308 -1.865 -0.263 1.129 H9 K8H 37 K8H H10 H10 H 0 1 N N N -29.036 -37.884 -5.335 -1.376 1.402 -1.720 H10 K8H 38 K8H H11 H11 H 0 1 N N N -29.386 -37.347 -7.012 -1.383 1.605 0.058 H11 K8H 39 K8H H12 H12 H 0 1 N N N -27.643 -39.506 -6.188 -2.628 3.542 -0.637 H12 K8H 40 K8H H13 H13 H 0 1 N N N -28.096 -39.051 -7.865 -3.418 2.656 -1.984 H13 K8H 41 K8H H14 H14 H 0 1 N N N -29.377 -41.105 -6.016 -3.921 2.387 1.034 H14 K8H 42 K8H H15 H15 H 0 1 N N N -29.097 -41.190 -7.788 -5.126 2.514 -0.287 H15 K8H 43 K8H H16 H16 H 0 1 N N N -30.018 -38.918 -8.963 -4.273 -1.175 1.079 H16 K8H 44 K8H H17 H17 H 0 1 N N N -31.803 -38.837 -8.774 -3.610 0.258 1.902 H17 K8H 45 K8H H18 H18 H 0 1 N N N -30.127 -41.234 -9.644 -5.932 -0.237 2.654 H18 K8H 46 K8H H19 H19 H 0 1 N N N -31.285 -40.287 -10.638 -5.833 1.339 1.832 H19 K8H 47 K8H H20 H20 H 0 1 N N N -32.736 -42.752 -7.596 -7.369 0.172 -1.254 H20 K8H 48 K8H H21 H21 H 0 1 N N N -30.964 -42.592 -7.843 -6.660 1.575 -0.418 H21 K8H 49 K8H H22 H22 H 0 1 N N N -39.675 -32.872 -3.596 5.836 3.220 1.085 H22 K8H 50 K8H H23 H23 H 0 1 N N N -39.390 -33.821 -4.893 7.332 2.552 0.711 H23 K8H 51 K8H H25 H25 H 0 1 N N N -33.039 -41.124 -9.294 -6.733 -1.187 0.609 H25 K8H 52 K8H H27 H27 H 0 1 N N N -32.860 -40.397 -6.897 -5.079 0.676 -2.093 H27 K8H 53 K8H H28 H28 H 0 1 N N N -31.715 -41.327 -5.873 -5.153 -0.924 -1.316 H28 K8H 54 K8H H29 H29 H 0 1 N N N -31.860 -38.907 -3.845 -0.779 -2.510 1.296 H29 K8H 55 K8H H30 H30 H 0 1 N N N -34.141 -38.438 -3.675 1.246 -1.370 1.641 H30 K8H 56 # # 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 K8H C14 N5 SING N N 1 K8H C14 C13 SING N N 2 K8H N5 C15 SING N N 3 K8H C13 C12 SING N N 4 K8H C15 C16 SING N N 5 K8H C12 C11 SING N N 6 K8H C12 C16 SING N N 7 K8H C12 N4 SING N N 8 K8H C11 C10 SING N N 9 K8H C10 C9 SING N N 10 K8H C9 N4 SING N N 11 K8H N4 C8 SING N N 12 K8H C8 C7 SING N N 13 K8H O C7 SING N N 14 K8H O C6 SING N N 15 K8H C7 C17 SING N N 16 K8H C5 C4 DOUB Y N 17 K8H C5 N3 SING Y N 18 K8H C4 C3 SING Y N 19 K8H N3 C6 SING N N 20 K8H N3 C2 SING Y N 21 K8H N C SING N N 22 K8H C3 C DOUB Y N 23 K8H C3 C2 SING Y N 24 K8H C6 C18 SING N N 25 K8H C17 C18 SING N N 26 K8H C17 O1 SING N N 27 K8H C N1 SING Y N 28 K8H C2 N2 DOUB Y N 29 K8H C18 O2 SING N N 30 K8H N1 C1 DOUB Y N 31 K8H N2 C1 SING Y N 32 K8H C1 H1 SING N N 33 K8H O1 H2 SING N N 34 K8H O2 H3 SING N N 35 K8H C4 H4 SING N N 36 K8H C5 H5 SING N N 37 K8H C6 H6 SING N N 38 K8H C7 H7 SING N N 39 K8H C8 H8 SING N N 40 K8H C8 H9 SING N N 41 K8H C9 H10 SING N N 42 K8H C9 H11 SING N N 43 K8H C10 H12 SING N N 44 K8H C10 H13 SING N N 45 K8H C11 H14 SING N N 46 K8H C11 H15 SING N N 47 K8H C13 H16 SING N N 48 K8H C13 H17 SING N N 49 K8H C14 H18 SING N N 50 K8H C14 H19 SING N N 51 K8H C15 H20 SING N N 52 K8H C15 H21 SING N N 53 K8H N H22 SING N N 54 K8H N H23 SING N N 55 K8H N5 H25 SING N N 56 K8H C16 H27 SING N N 57 K8H C16 H28 SING N N 58 K8H C17 H29 SING N N 59 K8H C18 H30 SING N N 60 # # 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 K8H InChI InChI 1.03 "InChI=1S/C19H28N6O3/c20-16-12-2-9-25(17(12)23-11-22-16)18-15(27)14(26)13(28-18)10-24-8-1-3-19(24)4-6-21-7-5-19/h2,9,11,13-15,18,21,26-27H,1,3-8,10H2,(H2,20,22,23)/t13-,14-,15-,18-/m1/s1" K8H InChIKey InChI 1.03 RERIOYBALRXMSF-ATNYBXOESA-N K8H SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CN4CCCC45CCNCC5)[C@@H](O)[C@H]3O" K8H SMILES CACTVS 3.385 "Nc1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5)[CH](O)[CH]3O" K8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4CCCC45CCNCC5)O)O" K8H SMILES "OpenEye OEToolkits" 2.0.7 "c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CN4CCCC45CCNCC5)O)O" # _pdbx_chem_comp_identifier.comp_id K8H _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~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)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 K8H "Create component" 2019-05-02 PDBE K8H "Initial release" 2020-06-03 RCSB ##