data_F9E # _chem_comp.id F9E _chem_comp.name "[(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-13 _chem_comp.pdbx_modified_date 2019-01-25 _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 354.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F9E _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 6GS4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F9E C10 C1 C 0 1 N N N -12.335 -12.074 29.725 1.484 2.392 0.923 C10 F9E 1 F9E C13 C2 C 0 1 N N N -14.540 -10.531 30.796 -1.233 1.245 -0.278 C13 F9E 2 F9E C15 C3 C 0 1 Y N N -15.216 -12.721 31.785 -1.683 -1.230 -0.078 C15 F9E 3 F9E C17 C4 C 0 1 Y N N -15.437 -12.167 33.902 -3.843 -1.257 0.056 C17 F9E 4 F9E C20 C5 C 0 1 N N N -15.094 -9.663 35.359 -5.733 0.718 0.035 C20 F9E 5 F9E C22 C6 C 0 1 N N N -15.670 -12.084 35.413 -5.275 -1.550 0.166 C22 F9E 6 F9E C01 C7 C 0 1 N N N -16.993 -11.285 26.646 4.861 0.279 1.800 C01 F9E 7 F9E C02 C8 C 0 1 N N N -16.999 -12.169 25.379 5.746 -0.499 0.824 C02 F9E 8 F9E C03 C9 C 0 1 N N N -17.505 -11.365 24.148 6.529 -1.570 1.587 C03 F9E 9 F9E C04 C10 C 0 1 N N S -15.650 -12.920 25.128 4.870 -1.168 -0.238 C04 F9E 10 F9E C05 C11 C 0 1 N N N -14.377 -12.028 25.273 4.099 -0.114 -0.989 C05 F9E 11 F9E C08 C12 C 0 1 N N N -13.674 -12.221 27.562 2.296 1.426 -1.234 C08 F9E 12 F9E C09 C13 C 0 1 N N S -13.424 -11.394 28.852 1.063 1.908 -0.467 C09 F9E 13 F9E C18 C14 C 0 1 Y N N -15.060 -11.050 33.202 -3.454 0.072 -0.060 C18 F9E 14 F9E N14 N1 N 0 1 Y N N -14.926 -11.407 31.909 -2.095 0.069 -0.143 N14 F9E 15 F9E N16 N2 N 0 1 Y N N -15.533 -13.193 33.025 -2.719 -2.010 0.040 N16 F9E 16 F9E N19 N3 N 0 1 N N N -14.874 -9.748 33.911 -4.418 1.046 -0.068 N19 F9E 17 F9E N21 N4 N 0 1 N N N -15.492 -10.839 36.098 -6.143 -0.527 0.148 N21 F9E 18 F9E N24 N5 N 0 1 N N N -14.911 -8.388 36.048 -6.665 1.720 0.023 N24 F9E 19 F9E N25 N6 N 0 1 N N N -15.583 -14.080 26.030 5.719 -1.915 -1.175 N25 F9E 20 F9E O06 O1 O 0 1 N N N -13.656 -11.886 24.337 4.481 0.255 -2.075 O06 F9E 21 F9E O07 O2 O 0 1 N N N -14.043 -11.367 26.486 2.988 0.415 -0.454 O07 F9E 22 F9E O11 O3 O 0 1 N N N -11.528 -11.079 30.311 2.202 1.353 1.592 O11 F9E 23 F9E O12 O4 O 0 1 N N N -14.625 -11.321 29.618 0.134 0.830 -0.334 O12 F9E 24 F9E O23 O5 O 0 1 N N N -15.995 -13.050 36.011 -5.670 -2.701 0.270 O23 F9E 25 F9E H1 H1 H 0 1 N N N -12.815 -12.671 30.514 2.123 3.269 0.823 H1 F9E 26 F9E H2 H2 H 0 1 N N N -11.714 -12.729 29.096 0.597 2.651 1.501 H2 F9E 27 F9E H3 H3 H 0 1 N N N -13.512 -10.167 30.937 -1.488 1.780 -1.194 H3 F9E 28 F9E H4 H4 H 0 1 N N N -15.227 -9.674 30.730 -1.378 1.903 0.579 H4 F9E 29 F9E H5 H5 H 0 1 N N N -15.200 -13.294 30.870 -0.656 -1.561 -0.123 H5 F9E 30 F9E H6 H6 H 0 1 N N N -16.632 -11.873 27.503 4.303 1.041 1.256 H6 F9E 31 F9E H7 H7 H 0 1 N N N -16.329 -10.422 26.488 4.164 -0.406 2.283 H7 F9E 32 F9E H8 H8 H 0 1 N N N -18.014 -10.929 26.850 5.485 0.755 2.556 H8 F9E 33 F9E H9 H9 H 0 1 N N N -17.750 -12.952 25.558 6.443 0.185 0.340 H9 F9E 34 F9E H10 H10 H 0 1 N N N -18.453 -10.867 24.399 5.831 -2.254 2.070 H10 F9E 35 F9E H11 H11 H 0 1 N N N -16.756 -10.609 23.871 7.159 -2.124 0.892 H11 F9E 36 F9E H12 H12 H 0 1 N N N -17.664 -12.051 23.303 7.153 -1.093 2.343 H12 F9E 37 F9E H13 H13 H 0 1 N N N -15.672 -13.289 24.092 4.173 -1.852 0.246 H13 F9E 38 F9E H14 H14 H 0 1 N N N -14.484 -12.942 27.746 1.987 0.999 -2.188 H14 F9E 39 F9E H15 H15 H 0 1 N N N -12.754 -12.762 27.295 2.965 2.268 -1.412 H15 F9E 40 F9E H16 H16 H 0 1 N N N -13.080 -10.388 28.571 0.594 2.727 -1.010 H16 F9E 41 F9E H17 H17 H 0 1 N N N -14.600 -8.934 33.398 -4.161 1.978 -0.149 H17 F9E 42 F9E H18 H18 H 0 1 N N N -15.061 -8.327 37.035 -7.608 1.506 0.097 H18 F9E 43 F9E H19 H19 H 0 1 N N N -14.635 -7.576 35.533 -6.382 2.644 -0.060 H19 F9E 44 F9E H20 H20 H 0 1 N N N -16.407 -14.636 25.920 5.160 -2.418 -1.847 H20 F9E 45 F9E H21 H21 H 0 1 N N N -14.778 -14.630 25.807 6.375 -1.302 -1.636 H21 F9E 46 F9E H23 H23 H 0 1 N N N -10.859 -11.488 30.847 2.500 1.591 2.480 H23 F9E 47 # 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 F9E C03 C02 SING N N 1 F9E O06 C05 DOUB N N 2 F9E C04 C05 SING N N 3 F9E C04 C02 SING N N 4 F9E C04 N25 SING N N 5 F9E C05 O07 SING N N 6 F9E C02 C01 SING N N 7 F9E O07 C08 SING N N 8 F9E C08 C09 SING N N 9 F9E C09 O12 SING N N 10 F9E C09 C10 SING N N 11 F9E O12 C13 SING N N 12 F9E C10 O11 SING N N 13 F9E C13 N14 SING N N 14 F9E C15 N14 SING Y N 15 F9E C15 N16 DOUB Y N 16 F9E N14 C18 SING Y N 17 F9E N16 C17 SING Y N 18 F9E C18 C17 DOUB Y N 19 F9E C18 N19 SING N N 20 F9E C17 C22 SING N N 21 F9E N19 C20 SING N N 22 F9E C20 N24 SING N N 23 F9E C20 N21 DOUB N N 24 F9E C22 O23 DOUB N N 25 F9E C22 N21 SING N N 26 F9E C10 H1 SING N N 27 F9E C10 H2 SING N N 28 F9E C13 H3 SING N N 29 F9E C13 H4 SING N N 30 F9E C15 H5 SING N N 31 F9E C01 H6 SING N N 32 F9E C01 H7 SING N N 33 F9E C01 H8 SING N N 34 F9E C02 H9 SING N N 35 F9E C03 H10 SING N N 36 F9E C03 H11 SING N N 37 F9E C03 H12 SING N N 38 F9E C04 H13 SING N N 39 F9E C08 H14 SING N N 40 F9E C08 H15 SING N N 41 F9E C09 H16 SING N N 42 F9E N19 H17 SING N N 43 F9E N24 H18 SING N N 44 F9E N24 H19 SING N N 45 F9E N25 H20 SING N N 46 F9E N25 H21 SING N N 47 F9E O11 H23 SING N N 48 # 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 F9E InChI InChI 1.03 "InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-/m0/s1" F9E InChIKey InChI 1.03 WPVFJKSGQUFQAP-IUCAKERBSA-N F9E SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2C(=O)N=C(N)Nc12" F9E SMILES CACTVS 3.385 "CC(C)[CH](N)C(=O)OC[CH](CO)OCn1cnc2C(=O)N=C(N)Nc12" F9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)OC[C@H](CO)OCn1cnc2c1NC(=NC2=O)N)N" F9E SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)OCC(CO)OCn1cnc2c1NC(=NC2=O)N)N" # 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 F9E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F9E "Create component" 2018-06-13 EBI F9E "Initial release" 2019-01-30 RCSB #