data_RJE # _chem_comp.id RJE _chem_comp.name "2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-08 _chem_comp.pdbx_modified_date 2016-02-26 _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 329.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJE _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 5ANT _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 RJE C1 C1 C 0 1 N N N 15.923 15.341 8.712 2.621 -3.842 -1.392 C1 RJE 1 RJE N2 N2 N 0 1 N N N 16.868 14.435 8.053 1.290 -3.530 -0.864 N2 RJE 2 RJE C3 C3 C 0 1 Y N N 18.241 14.677 7.978 1.008 -2.252 -0.405 C3 RJE 3 RJE N4 N4 N 0 1 Y N N 18.846 15.608 8.729 1.937 -1.298 -0.437 N4 RJE 4 RJE C5 C5 C 0 1 Y N N 20.160 15.829 8.673 1.672 -0.078 0.000 C5 RJE 5 RJE O6 O6 O 0 1 N N N 20.672 16.799 9.494 2.647 0.863 -0.051 O6 RJE 6 RJE C7 C7 C 0 1 N N N 22.102 16.879 9.431 3.911 0.459 -0.583 C7 RJE 7 RJE C8 C8 C 0 1 N N N 22.712 16.249 10.687 4.876 1.646 -0.560 C8 RJE 8 RJE O9 O9 O 0 1 N N N 23.715 15.317 10.274 5.138 2.021 0.794 O9 RJE 9 RJE C10 C10 C 0 1 N N N 24.484 14.661 11.283 6.034 3.126 0.927 C10 RJE 10 RJE N11 N11 N 0 1 Y N N 20.942 15.141 7.847 0.487 0.254 0.485 N11 RJE 11 RJE C12 C12 C 0 1 Y N N 20.426 14.202 7.056 -0.492 -0.642 0.551 C12 RJE 12 RJE N13 N13 N 0 1 N N N 20.970 13.358 6.112 -1.802 -0.605 0.992 N13 RJE 13 RJE C14 C14 C 0 1 N N N 22.362 13.333 5.648 -2.483 0.566 1.551 C14 RJE 14 RJE C15 C15 C 0 1 Y N N 23.341 12.667 6.570 -3.145 1.340 0.441 C15 RJE 15 RJE C16 C16 C 0 1 Y N N 23.521 13.124 7.870 -4.445 1.048 0.074 C16 RJE 16 RJE C17 C17 C 0 1 Y N N 24.440 12.498 8.699 -5.052 1.758 -0.945 C17 RJE 17 RJE C18 C18 C 0 1 Y N N 25.184 11.433 8.219 -4.359 2.760 -1.597 C18 RJE 18 RJE C19 C19 C 0 1 Y N N 25.005 10.983 6.920 -3.059 3.053 -1.230 C19 RJE 19 RJE C20 C20 C 0 1 Y N N 24.088 11.604 6.090 -2.453 2.346 -0.208 C20 RJE 20 RJE C21 C21 C 0 1 N N N 19.977 12.607 5.610 -2.348 -1.824 0.823 C21 RJE 21 RJE O22 O22 O 0 1 N N N 20.135 11.775 4.747 -3.491 -2.127 1.111 O22 RJE 22 RJE N23 N23 N 0 1 N N N 18.802 12.911 6.197 -1.436 -2.657 0.284 N23 RJE 23 RJE C25 C25 C 0 1 Y N N 19.046 13.927 7.109 -0.255 -1.939 0.095 C25 RJE 24 RJE H11C H11C H 0 0 N N N 14.906 14.929 8.636 2.831 -3.202 -2.249 H11C RJE 25 RJE H12C H12C H 0 0 N N N 16.197 15.448 9.772 3.368 -3.670 -0.617 H12C RJE 26 RJE H13C H13C H 0 0 N N N 15.957 16.326 8.223 2.653 -4.887 -1.702 H13C RJE 27 RJE H2 H2 H 0 1 N N N 16.770 13.554 8.516 0.606 -4.218 -0.836 H2 RJE 28 RJE H71C H71C H 0 0 N N N 22.459 16.340 8.541 4.317 -0.352 0.022 H71C RJE 29 RJE H72C H72C H 0 0 N N N 22.406 17.934 9.367 3.780 0.116 -1.609 H72C RJE 30 RJE H81C H81C H 0 0 N N N 23.165 17.031 11.314 5.810 1.364 -1.046 H81C RJE 31 RJE H82C H82C H 0 0 N N N 21.931 15.727 11.259 4.430 2.487 -1.090 H82C RJE 32 RJE H101 H101 H 0 0 N N N 25.207 13.981 10.809 5.611 3.999 0.428 H101 RJE 33 RJE H102 H102 H 0 0 N N N 25.023 15.412 11.879 6.181 3.349 1.984 H102 RJE 34 RJE H103 H103 H 0 0 N N N 23.814 14.085 11.938 6.991 2.875 0.472 H103 RJE 35 RJE H141 H141 H 0 0 N N N 22.388 12.801 4.685 -3.237 0.240 2.267 H141 RJE 36 RJE H142 H142 H 0 0 N N N 22.689 14.373 5.502 -1.755 1.203 2.055 H142 RJE 37 RJE H16 H16 H 0 1 N N N 22.947 13.964 8.234 -4.986 0.264 0.583 H16 RJE 38 RJE H20 H20 H 0 1 N N N 23.956 11.262 5.074 -1.439 2.578 0.082 H20 RJE 39 RJE H17 H17 H 0 1 N N N 24.575 12.840 9.715 -6.068 1.528 -1.232 H17 RJE 40 RJE H18 H18 H 0 1 N N N 25.907 10.951 8.860 -4.833 3.315 -2.393 H18 RJE 41 RJE H19 H19 H 0 1 N N N 25.582 10.146 6.555 -2.517 3.837 -1.739 H19 RJE 42 RJE H23 H23 H 0 1 N N N 17.918 12.483 6.009 -1.576 -3.591 0.063 H23 RJE 43 # 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 RJE C1 N2 SING N N 1 RJE N2 C3 SING N N 2 RJE C3 N4 SING Y N 3 RJE C3 C25 DOUB Y N 4 RJE N4 C5 DOUB Y N 5 RJE C5 O6 SING N N 6 RJE C5 N11 SING Y N 7 RJE O6 C7 SING N N 8 RJE C7 C8 SING N N 9 RJE C8 O9 SING N N 10 RJE O9 C10 SING N N 11 RJE N11 C12 DOUB Y N 12 RJE C12 N13 SING N N 13 RJE C12 C25 SING Y N 14 RJE N13 C14 SING N N 15 RJE N13 C21 SING N N 16 RJE C14 C15 SING N N 17 RJE C15 C16 SING Y N 18 RJE C15 C20 DOUB Y N 19 RJE C16 C17 DOUB Y N 20 RJE C17 C18 SING Y N 21 RJE C18 C19 DOUB Y N 22 RJE C19 C20 SING Y N 23 RJE C21 O22 DOUB N N 24 RJE C21 N23 SING N N 25 RJE N23 C25 SING N N 26 RJE C1 H11C SING N N 27 RJE C1 H12C SING N N 28 RJE C1 H13C SING N N 29 RJE N2 H2 SING N N 30 RJE C7 H71C SING N N 31 RJE C7 H72C SING N N 32 RJE C8 H81C SING N N 33 RJE C8 H82C SING N N 34 RJE C10 H101 SING N N 35 RJE C10 H102 SING N N 36 RJE C10 H103 SING N N 37 RJE C14 H141 SING N N 38 RJE C14 H142 SING N N 39 RJE C16 H16 SING N N 40 RJE C20 H20 SING N N 41 RJE C17 H17 SING N N 42 RJE C18 H18 SING N N 43 RJE C19 H19 SING N N 44 RJE N23 H23 SING N N 45 # 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 RJE InChI InChI 1.03 "InChI=1S/C16H19N5O3/c1-17-13-12-14(20-15(19-13)24-9-8-23-2)21(16(22)18-12)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,22)(H,17,19,20)" RJE InChIKey InChI 1.03 OSILWVXKFRDCIL-UHFFFAOYSA-N RJE SMILES_CANONICAL CACTVS 3.385 "CNc1nc(OCCOC)nc2N(Cc3ccccc3)C(=O)Nc12" RJE SMILES CACTVS 3.385 "CNc1nc(OCCOC)nc2N(Cc3ccccc3)C(=O)Nc12" RJE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1c2c(nc(n1)OCCOC)N(C(=O)N2)Cc3ccccc3" RJE SMILES "OpenEye OEToolkits" 1.7.6 "CNc1c2c(nc(n1)OCCOC)N(C(=O)N2)Cc3ccccc3" # 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 RJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-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 RJE "Create component" 2015-09-08 EBI RJE "Initial release" 2016-03-02 RCSB #