data_6R9 # _chem_comp.id 6R9 _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N5 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-31 _chem_comp.pdbx_modified_date 2016-07-08 _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 389.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R9 _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 5K8F _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 6R9 C01 C1 C 0 1 N N N -13.991 21.884 4.054 -6.777 -2.276 1.770 C01 6R9 1 6R9 C02 C2 C 0 1 N N N -13.187 23.102 4.513 -6.087 -1.443 0.721 C02 6R9 2 6R9 C09 C3 C 0 1 N N N -12.698 24.821 7.655 -1.890 1.233 -0.562 C09 6R9 3 6R9 C10 C4 C 0 1 N N R -13.564 25.982 8.171 -0.571 1.493 0.168 C10 6R9 4 6R9 C11 C5 C 0 1 N N S -14.487 25.526 9.358 0.263 2.552 -0.588 C11 6R9 5 6R9 C12 C6 C 0 1 N N R -15.519 26.626 9.344 1.721 2.065 -0.429 C12 6R9 6 6R9 C13 C7 C 0 1 N N R -15.747 26.834 8.040 1.596 0.769 0.403 C13 6R9 7 6R9 C16 C8 C 0 1 Y N N -16.536 25.142 6.392 2.345 -1.223 -0.951 C16 6R9 8 6R9 C18 C9 C 0 1 Y N N -18.680 25.312 6.574 4.416 -1.422 -0.339 C18 6R9 9 6R9 C19 C10 C 0 1 Y N N -18.096 26.205 7.444 3.879 -0.322 0.352 C19 6R9 10 6R9 C21 C11 C 0 1 Y N N -20.186 26.896 8.144 5.913 0.010 1.369 C21 6R9 11 6R9 C23 C12 C 0 1 Y N N -20.086 25.258 6.534 5.762 -1.754 -0.112 C23 6R9 12 6R9 N15 N1 N 0 1 Y N N -16.764 26.076 7.300 2.571 -0.225 -0.051 N15 6R9 13 6R9 N17 N2 N 0 1 Y N N -17.687 24.669 5.936 3.429 -1.924 -1.119 N17 6R9 14 6R9 N20 N3 N 0 1 Y N N -18.869 26.986 8.216 4.656 0.358 1.188 N20 6R9 15 6R9 N22 N4 N 0 1 Y N N -20.793 26.053 7.321 6.462 -1.015 0.743 N22 6R9 16 6R9 N24 N5 N 0 1 N N N -20.747 24.337 5.637 6.346 -2.827 -0.763 N24 6R9 17 6R9 O03 O1 O 0 1 N N N -13.583 24.191 4.286 -6.673 -1.138 -0.291 O03 6R9 18 6R9 O04 O2 O 0 1 N N N -11.976 22.906 5.211 -4.821 -1.038 0.910 O04 6R9 19 6R9 O06 O3 O 0 1 N N N -10.529 24.912 4.447 -5.008 1.026 -0.530 O06 6R9 20 6R9 O07 O4 O 0 1 N N N -9.954 23.781 6.558 -4.019 -1.039 -1.594 O07 6R9 21 6R9 O08 O5 O 0 1 N N N -12.082 25.264 6.477 -2.695 0.341 0.211 O08 6R9 22 6R9 O14 O6 O 0 1 N N N -14.417 26.354 7.256 0.250 0.304 0.162 O14 6R9 23 6R9 O25 O7 O 0 1 N N N -14.955 27.790 9.889 2.500 3.037 0.271 O25 6R9 24 6R9 O26 O8 O 0 1 N N N -13.792 25.518 10.571 0.097 3.839 0.010 O26 6R9 25 6R9 P05 P1 P 0 1 N N N -11.084 24.221 5.664 -4.154 -0.152 -0.257 P05 6R9 26 6R9 H1 H1 H 0 1 N N N -14.900 22.219 3.534 -6.815 -1.721 2.707 H1 6R9 27 6R9 H2 H2 H 0 1 N N N -13.379 21.278 3.369 -7.790 -2.506 1.442 H2 6R9 28 6R9 H3 H3 H 0 1 N N N -14.271 21.279 4.929 -6.223 -3.203 1.919 H3 6R9 29 6R9 H4 H4 H 0 1 N N N -13.328 23.944 7.446 -2.421 2.175 -0.700 H4 6R9 30 6R9 H5 H5 H 0 1 N N N -11.937 24.556 8.403 -1.684 0.787 -1.536 H5 6R9 31 6R9 H6 H6 H 0 1 N N N -12.914 26.800 8.515 -0.762 1.819 1.190 H6 6R9 32 6R9 H7 H7 H 0 1 N N N -14.946 24.554 9.126 -0.020 2.581 -1.640 H7 6R9 33 6R9 H8 H8 H 0 1 N N N -16.419 26.311 9.892 2.161 1.854 -1.403 H8 6R9 34 6R9 H9 H9 H 0 1 N N N -15.878 27.906 7.831 1.738 0.984 1.463 H9 6R9 35 6R9 H10 H10 H 0 1 N N N -15.559 24.814 6.070 1.404 -1.408 -1.449 H10 6R9 36 6R9 H11 H11 H 0 1 N N N -20.788 27.531 8.777 6.518 0.584 2.055 H11 6R9 37 6R9 H12 H12 H 0 1 N N N -21.738 24.428 5.736 5.825 -3.359 -1.384 H12 6R9 38 6R9 H13 H13 H 0 1 N N N -20.486 24.545 4.694 7.276 -3.046 -0.598 H13 6R9 39 6R9 H14 H14 H 0 1 N N N -9.125 24.031 6.168 -3.472 -1.829 -1.488 H14 6R9 40 6R9 H15 H15 H 0 1 N N N -14.787 27.658 10.815 2.561 3.890 -0.179 H15 6R9 41 6R9 H16 H16 H 0 1 N N N -14.374 25.239 11.268 0.599 4.542 -0.425 H16 6R9 42 # 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 6R9 C01 C02 SING N N 1 6R9 O03 C02 DOUB N N 2 6R9 O06 P05 DOUB N N 3 6R9 C02 O04 SING N N 4 6R9 O04 P05 SING N N 5 6R9 N24 C23 SING N N 6 6R9 P05 O08 SING N N 7 6R9 P05 O07 SING N N 8 6R9 N17 C16 DOUB Y N 9 6R9 N17 C18 SING Y N 10 6R9 C16 N15 SING Y N 11 6R9 O08 C09 SING N N 12 6R9 C23 C18 DOUB Y N 13 6R9 C23 N22 SING Y N 14 6R9 C18 C19 SING Y N 15 6R9 O14 C13 SING N N 16 6R9 O14 C10 SING N N 17 6R9 N15 C19 SING Y N 18 6R9 N15 C13 SING N N 19 6R9 N22 C21 DOUB Y N 20 6R9 C19 N20 DOUB Y N 21 6R9 C09 C10 SING N N 22 6R9 C13 C12 SING N N 23 6R9 C21 N20 SING Y N 24 6R9 C10 C11 SING N N 25 6R9 C12 C11 SING N N 26 6R9 C12 O25 SING N N 27 6R9 C11 O26 SING N N 28 6R9 C01 H1 SING N N 29 6R9 C01 H2 SING N N 30 6R9 C01 H3 SING N N 31 6R9 C09 H4 SING N N 32 6R9 C09 H5 SING N N 33 6R9 C10 H6 SING N N 34 6R9 C11 H7 SING N N 35 6R9 C12 H8 SING N N 36 6R9 C13 H9 SING N N 37 6R9 C16 H10 SING N N 38 6R9 C21 H11 SING N N 39 6R9 N24 H12 SING N N 40 6R9 N24 H13 SING N N 41 6R9 O07 H14 SING N N 42 6R9 O25 H15 SING N N 43 6R9 O26 H16 SING N N 44 # 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 6R9 InChI InChI 1.03 "InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1" 6R9 InChIKey InChI 1.03 UBPVOHPZRZIJHM-WOUKDFQISA-N 6R9 SMILES_CANONICAL CACTVS 3.385 "CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 6R9 SMILES CACTVS 3.385 "CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 6R9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" 6R9 SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6R9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6R9 "Create component" 2016-05-31 RCSB 6R9 "Initial release" 2016-07-13 RCSB #