data_B9X # _chem_comp.id B9X _chem_comp.name "[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N5 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _chem_comp.pdbx_modified_date 2019-08-23 _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 475.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9X _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6ISH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B9X O9 O1 O 0 1 N N N -53.158 -25.783 -59.207 -2.099 0.814 1.707 O9 B9X 1 B9X C10 C1 C 0 1 N N N -52.080 -25.345 -59.572 -2.182 0.700 0.507 C10 B9X 2 B9X O1 O2 O 0 1 N N N -51.049 -25.134 -58.558 -1.069 0.644 -0.241 O1 B9X 3 B9X C5 C2 C 0 1 N N S -50.949 -23.810 -58.030 0.201 0.726 0.459 C5 B9X 4 B9X C8 C3 C 0 1 N N R -50.999 -23.798 -56.506 1.270 1.380 -0.437 C8 B9X 5 B9X C9 C4 C 0 1 N N N -50.050 -22.751 -55.960 1.798 2.653 0.228 C9 B9X 6 B9X P P1 P 0 1 N N N -49.115 -21.848 -53.693 3.448 4.691 -0.286 P B9X 7 B9X O O3 O 0 1 N N N -52.313 -23.416 -56.090 2.338 0.430 -0.590 O B9X 8 B9X C7 C5 C 0 1 N N R -53.092 -23.137 -57.251 1.762 -0.883 -0.424 C7 B9X 9 B9X C6 C6 C 0 1 N N N -52.121 -22.932 -58.398 0.757 -0.692 0.741 C6 B9X 10 B9X N2 N1 N 0 1 Y N N -53.926 -21.921 -57.204 2.793 -1.857 -0.059 N2 B9X 11 B9X C1 C7 C 0 1 Y N N -55.241 -21.943 -57.344 2.737 -3.213 -0.260 C1 B9X 12 B9X N1 N2 N 0 1 Y N N -56.123 -22.960 -57.500 1.847 -4.047 -0.788 N1 B9X 13 B9X C C8 C 0 1 Y N N -57.431 -22.701 -57.603 2.088 -5.341 -0.839 C B9X 14 B9X C4 C9 C 0 1 Y N N -53.521 -20.648 -57.089 3.989 -1.581 0.536 C4 B9X 15 B9X N3 N3 N 0 1 Y N N -54.604 -19.842 -57.132 4.660 -2.682 0.715 N3 B9X 16 B9X C2 C10 C 0 1 Y N N -55.678 -20.635 -57.289 3.942 -3.730 0.245 C2 B9X 17 B9X C3 C11 C 0 1 Y N N -57.033 -20.386 -57.398 4.153 -5.117 0.168 C3 B9X 18 B9X N4 N4 N 0 1 N N N -57.474 -19.105 -57.345 5.321 -5.683 0.648 N4 B9X 19 B9X N N5 N 0 1 Y N N -57.885 -21.434 -57.552 3.205 -5.872 -0.377 N B9X 20 B9X C11 C12 C 0 1 N N N -51.825 -25.025 -61.034 -3.536 0.615 -0.150 C11 B9X 21 B9X C12 C13 C 0 1 N N N -52.656 -25.918 -61.959 -4.627 0.697 0.919 C12 B9X 22 B9X O6 O4 O 0 1 N N N -53.739 -25.167 -62.517 -5.911 0.616 0.296 O6 B9X 23 B9X C13 C14 C 0 1 N N N -54.897 -25.032 -61.683 -7.006 0.683 1.212 C13 B9X 24 B9X C14 C15 C 0 1 N N N -54.994 -23.612 -61.123 -8.323 0.587 0.439 C14 B9X 25 B9X O7 O5 O 0 1 N N N -56.230 -23.018 -61.538 -8.423 -0.698 -0.176 O7 B9X 26 B9X C15 C16 C 0 1 N N N -56.186 -21.595 -61.651 -9.623 -0.892 -0.927 C15 B9X 27 B9X C16 C17 C 0 1 N N N -57.481 -21.099 -62.283 -9.622 -2.295 -1.537 C16 B9X 28 B9X O10 O6 O 0 1 N N N -50.108 -22.777 -54.543 2.701 3.314 -0.660 O10 B9X 29 B9X O11 O7 O 0 1 N N N -48.268 -21.038 -54.647 4.483 5.076 -1.458 O11 B9X 30 B9X O12 O8 O 0 1 N N N -48.234 -22.773 -52.891 2.359 5.865 -0.125 O12 B9X 31 B9X H1 H1 H 0 1 N N N -50.016 -23.332 -58.364 0.087 1.285 1.388 H1 B9X 32 B9X H2 H2 H 0 1 N N N -50.730 -24.790 -56.115 0.842 1.617 -1.411 H2 B9X 33 B9X H3 H3 H 0 1 N N N -49.025 -22.972 -56.292 0.963 3.316 0.456 H3 B9X 34 B9X H4 H4 H 0 1 N N N -50.347 -21.757 -56.324 2.318 2.393 1.149 H4 B9X 35 B9X H5 H5 H 0 1 N N N -53.731 -24.001 -57.485 1.246 -1.194 -1.332 H5 B9X 36 B9X H6 H6 H 0 1 N N N -51.815 -21.878 -58.470 1.266 -0.725 1.704 H6 B9X 37 B9X H7 H7 H 0 1 N N N -52.567 -23.251 -59.352 -0.038 -1.437 0.696 H7 B9X 38 B9X H8 H8 H 0 1 N N N -58.130 -23.515 -57.728 1.344 -5.991 -1.275 H8 B9X 39 B9X H9 H9 H 0 1 N N N -52.497 -20.321 -56.980 4.328 -0.595 0.816 H9 B9X 40 B9X H10 H10 H 0 1 N N N -58.470 -19.091 -57.435 6.005 -5.121 1.044 H10 B9X 41 B9X H11 H11 H 0 1 N N N -57.213 -18.699 -56.470 5.455 -6.642 0.589 H11 B9X 42 B9X H12 H12 H 0 1 N N N -50.758 -25.179 -61.252 -3.652 1.442 -0.851 H12 B9X 43 B9X H13 H13 H 0 1 N N N -52.089 -23.974 -61.221 -3.621 -0.330 -0.685 H13 B9X 44 B9X H14 H14 H 0 1 N N N -53.058 -26.765 -61.384 -4.511 -0.130 1.620 H14 B9X 45 B9X H15 H15 H 0 1 N N N -52.018 -26.296 -62.771 -4.542 1.642 1.454 H15 B9X 46 B9X H16 H16 H 0 1 N N N -55.797 -25.249 -62.277 -6.939 -0.144 1.919 H16 B9X 47 B9X H17 H17 H 0 1 N N N -54.827 -25.746 -60.849 -6.970 1.628 1.753 H17 B9X 48 B9X H18 H18 H 0 1 N N N -54.955 -23.648 -60.024 -9.158 0.727 1.126 H18 B9X 49 B9X H19 H19 H 0 1 N N N -54.154 -23.011 -61.500 -8.351 1.361 -0.329 H19 B9X 50 B9X H20 H20 H 0 1 N N N -55.334 -21.303 -62.282 -10.485 -0.783 -0.269 H20 B9X 51 B9X H21 H21 H 0 1 N N N -56.071 -21.151 -60.651 -9.677 -0.150 -1.723 H21 B9X 52 B9X H22 H22 H 0 1 N N N -57.450 -20.003 -62.371 -9.567 -3.038 -0.741 H22 B9X 53 B9X H23 H23 H 0 1 N N N -57.595 -21.544 -63.282 -10.537 -2.443 -2.110 H23 B9X 54 B9X H24 H24 H 0 1 N N N -58.333 -21.392 -61.652 -8.760 -2.404 -2.196 H24 B9X 55 B9X H25 H25 H 0 1 N N N -47.676 -20.484 -54.153 4.969 5.896 -1.300 H25 B9X 56 B9X H26 H26 H 0 1 N N N -48.769 -23.281 -52.292 1.838 6.031 -0.923 H26 B9X 57 B9X O2 O9 O 0 1 N N N ? ? ? 4.184 4.523 0.986 O2 B9X 58 # # 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 B9X O6 C12 SING N N 1 B9X O6 C13 SING N N 2 B9X C16 C15 SING N N 3 B9X C12 C11 SING N N 4 B9X C13 C14 SING N N 5 B9X C15 O7 SING N N 6 B9X O7 C14 SING N N 7 B9X C11 C10 SING N N 8 B9X C10 O9 DOUB N N 9 B9X C10 O1 SING N N 10 B9X O1 C5 SING N N 11 B9X C6 C5 SING N N 12 B9X C6 C7 SING N N 13 B9X C5 C8 SING N N 14 B9X C N DOUB Y N 15 B9X C N1 SING Y N 16 B9X N C3 SING Y N 17 B9X N1 C1 DOUB Y N 18 B9X C3 N4 SING N N 19 B9X C3 C2 DOUB Y N 20 B9X C1 C2 SING Y N 21 B9X C1 N2 SING Y N 22 B9X C2 N3 SING Y N 23 B9X C7 N2 SING N N 24 B9X C7 O SING N N 25 B9X N2 C4 SING Y N 26 B9X N3 C4 DOUB Y N 27 B9X C8 O SING N N 28 B9X C8 C9 SING N N 29 B9X C9 O10 SING N N 30 B9X O11 P SING N N 31 B9X O10 P SING N N 32 B9X P O12 SING N N 33 B9X C5 H1 SING N N 34 B9X C8 H2 SING N N 35 B9X C9 H3 SING N N 36 B9X C9 H4 SING N N 37 B9X C7 H5 SING N N 38 B9X C6 H6 SING N N 39 B9X C6 H7 SING N N 40 B9X C H8 SING N N 41 B9X C4 H9 SING N N 42 B9X N4 H10 SING N N 43 B9X N4 H11 SING N N 44 B9X C11 H12 SING N N 45 B9X C11 H13 SING N N 46 B9X C12 H14 SING N N 47 B9X C12 H15 SING N N 48 B9X C13 H16 SING N N 49 B9X C13 H17 SING N N 50 B9X C14 H18 SING N N 51 B9X C14 H19 SING N N 52 B9X C15 H20 SING N N 53 B9X C15 H21 SING N N 54 B9X C16 H22 SING N N 55 B9X C16 H23 SING N N 56 B9X C16 H24 SING N N 57 B9X O11 H25 SING N N 58 B9X O12 H26 SING N N 59 B9X P O2 DOUB 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 B9X InChI InChI 1.03 "InChI=1S/C17H26N5O9P/c1-2-27-5-6-28-4-3-14(23)31-11-7-13(30-12(11)8-29-32(24,25)26)22-10-21-15-16(18)19-9-20-17(15)22/h9-13H,2-8H2,1H3,(H2,18,19,20)(H2,24,25,26)/t11-,12+,13+/m0/s1" B9X InChIKey InChI 1.03 YOZZSXDAZQISJN-YNEHKIRRSA-N B9X SMILES_CANONICAL CACTVS 3.385 "CCOCCOCCC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23" B9X SMILES CACTVS 3.385 "CCOCCOCCC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23" B9X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOCCOCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c2ncnc3N" B9X SMILES "OpenEye OEToolkits" 2.0.6 "CCOCCOCCC(=O)OC1CC(OC1COP(=O)(O)O)n2cnc3c2ncnc3N" # _pdbx_chem_comp_identifier.comp_id B9X _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B9X "Create component" 2019-03-14 PDBJ B9X "Initial release" 2019-08-28 RCSB ##