data_E4E # _chem_comp.id E4E _chem_comp.name "6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-17 _chem_comp.pdbx_modified_date 2019-03-08 _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 362.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E4E _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 6FMN _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 E4E C1 C1 C 0 1 N N R 18.732 19.791 12.747 5.698 -0.725 -0.260 C1 E4E 1 E4E C2 C2 C 0 1 N N R 17.017 19.372 14.315 3.835 0.359 0.530 C2 E4E 2 E4E C3 C3 C 0 1 N N N 17.202 18.134 15.172 2.383 0.721 0.208 C3 E4E 3 E4E C4 C4 C 0 1 Y N N 17.807 17.950 17.546 0.133 -0.234 0.513 C4 E4E 4 E4E O O1 O 0 1 N N N 20.010 19.237 12.642 6.219 -1.480 -1.355 O E4E 5 E4E C5 C5 C 0 1 Y N N 16.732 17.226 19.279 -1.855 0.542 -0.083 C5 E4E 6 E4E C6 C6 C 0 1 Y N N 15.780 16.764 20.196 -2.965 1.224 -0.548 C6 E4E 7 E4E C7 C7 C 0 1 Y N N 16.072 16.799 21.565 -4.234 0.676 -0.379 C7 E4E 8 E4E C8 C8 C 0 1 N N N 15.318 16.571 23.769 -6.538 0.809 -0.668 C8 E4E 9 E4E C9 C9 C 0 1 N N N 17.570 17.399 23.441 -5.733 -1.122 0.428 C9 E4E 10 E4E O1 O2 O 0 1 N N N 18.329 19.930 14.097 4.255 -0.779 -0.253 O1 E4E 11 E4E O2 O3 O 0 1 N N N 18.622 17.815 23.915 -5.922 -2.192 0.975 O2 E4E 12 E4E C10 C10 C 0 1 Y N N 17.321 17.271 21.998 -4.378 -0.576 0.269 C10 E4E 13 E4E N N1 N 0 1 N N N 18.109 18.318 16.294 1.497 -0.340 0.692 N E4E 14 E4E C11 C11 C 0 1 Y N N 18.288 17.687 21.081 -3.260 -1.260 0.735 C11 E4E 15 E4E C12 C12 C 0 1 Y N N 17.974 17.676 19.730 -1.997 -0.705 0.562 C12 E4E 16 E4E C13 C13 C 0 1 N N S 16.464 19.130 12.919 4.781 1.503 0.104 C13 E4E 17 E4E N2 N2 N 0 1 N N N 15.069 16.427 22.470 -5.344 1.318 -0.823 N2 E4E 18 E4E N3 N3 N 0 1 N N N 14.384 16.256 24.666 -7.617 1.514 -1.143 N3 E4E 19 E4E N4 N4 N 0 1 N N N 16.512 17.044 24.245 -6.764 -0.391 -0.056 N4 E4E 20 E4E N1 N5 N 0 1 Y N N 16.650 17.407 17.895 -0.498 0.813 -0.099 N1 E4E 21 E4E N5 N6 N 0 1 Y N N 18.644 18.117 18.597 -0.746 -1.123 0.900 N5 E4E 22 E4E C17 C14 C 0 1 N N R 17.733 18.818 12.131 6.035 0.773 -0.428 C17 E4E 23 E4E O4 O4 O 0 1 N N N 17.565 19.067 10.745 7.183 1.118 0.350 O4 E4E 24 E4E O3 O5 O 0 1 N N N 15.852 20.323 12.447 5.114 2.322 1.226 O3 E4E 25 E4E H1 H1 H 0 1 N N N 18.673 20.755 12.220 6.096 -1.100 0.683 H1 E4E 26 E4E H2 H2 H 0 1 N N N 16.374 20.092 14.844 3.945 0.149 1.594 H2 E4E 27 E4E H3 H3 H 0 1 N N N 16.219 17.838 15.567 2.126 1.661 0.697 H3 E4E 28 E4E H4 H4 H 0 1 N N N 17.599 17.329 14.535 2.266 0.829 -0.870 H4 E4E 29 E4E H6 H6 H 0 1 N N N 14.830 16.384 19.851 -2.848 2.178 -1.041 H6 E4E 30 E4E H7 H7 H 0 1 N N N 18.945 17.824 16.056 1.868 -1.117 1.138 H7 E4E 31 E4E H8 H8 H 0 1 N N N 19.262 18.011 21.417 -3.373 -2.214 1.229 H8 E4E 32 E4E H9 H9 H 0 1 N N N 15.776 18.272 12.911 4.326 2.102 -0.684 H9 E4E 33 E4E H10 H10 H 0 1 N N N 13.496 15.911 24.363 -8.513 1.157 -1.040 H10 E4E 34 E4E H11 H11 H 0 1 N N N 14.572 16.364 25.642 -7.483 2.369 -1.581 H11 E4E 35 E4E H12 H12 H 0 1 N N N 16.621 17.137 25.235 -7.671 -0.722 0.032 H12 E4E 36 E4E H13 H13 H 0 1 N N N 15.883 17.176 17.297 -0.074 1.600 -0.474 H13 E4E 37 E4E H15 H15 H 0 1 N N N 18.049 17.782 12.321 6.199 1.012 -1.479 H15 E4E 38 E4E H16 H16 H 0 1 N N N 16.939 18.449 10.385 7.987 0.643 0.097 H16 E4E 39 E4E H17 H17 H 0 1 N N N 15.066 20.497 12.951 5.707 3.057 1.015 H17 E4E 40 E4E C14 C15 C 0 1 N N N ? ? ? 5.986 -2.886 -1.255 C14 E4E 41 E4E H5 H5 H 0 1 N N N ? ? ? 6.455 -3.269 -0.348 H5 E4E 42 E4E H14 H14 H 0 1 N N N ? ? ? 4.913 -3.075 -1.215 H14 E4E 43 E4E H18 H18 H 0 1 N N N ? ? ? 6.411 -3.389 -2.123 H18 E4E 44 # # 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 E4E O4 C17 SING N N 1 E4E C17 C1 SING N N 2 E4E C17 C13 SING N N 3 E4E O3 C13 SING N N 4 E4E O C1 SING N N 5 E4E C1 O1 SING N N 6 E4E C13 C2 SING N N 7 E4E O1 C2 SING N N 8 E4E C2 C3 SING N N 9 E4E C3 N SING N N 10 E4E N C4 SING N N 11 E4E C4 N1 SING Y N 12 E4E C4 N5 DOUB Y N 13 E4E N1 C5 SING Y N 14 E4E N5 C12 SING Y N 15 E4E C5 C12 DOUB Y N 16 E4E C5 C6 SING Y N 17 E4E C12 C11 SING Y N 18 E4E C6 C7 DOUB Y N 19 E4E C11 C10 DOUB Y N 20 E4E C7 C10 SING Y N 21 E4E C7 N2 SING N N 22 E4E C10 C9 SING N N 23 E4E N2 C8 DOUB N N 24 E4E C9 O2 DOUB N N 25 E4E C9 N4 SING N N 26 E4E C8 N4 SING N N 27 E4E C8 N3 SING N N 28 E4E C1 H1 SING N N 29 E4E C2 H2 SING N N 30 E4E C3 H3 SING N N 31 E4E C3 H4 SING N N 32 E4E C6 H6 SING N N 33 E4E N H7 SING N N 34 E4E C11 H8 SING N N 35 E4E C13 H9 SING N N 36 E4E N3 H10 SING N N 37 E4E N3 H11 SING N N 38 E4E N4 H12 SING N N 39 E4E N1 H13 SING N N 40 E4E C17 H15 SING N N 41 E4E O4 H16 SING N N 42 E4E O3 H17 SING N N 43 E4E O C14 SING N N 44 E4E C14 H5 SING N N 45 E4E C14 H14 SING N N 46 E4E C14 H18 SING N N 47 # # 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 E4E InChI InChI 1.03 "InChI=1S/C15H18N6O5/c1-25-13-11(23)10(22)9(26-13)4-17-15-19-7-2-5-6(3-8(7)20-15)18-14(16)21-12(5)24/h2-3,9-11,13,22-23H,4H2,1H3,(H2,17,19,20)(H3,16,18,21,24)/t9-,10-,11-,13-/m1/s1" E4E InChIKey InChI 1.03 ORQGUYZIZOFXKV-PRULPYPASA-N E4E SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@H](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@@H](O)[C@H]1O" E4E SMILES CACTVS 3.385 "CO[CH]1O[CH](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[CH](O)[CH]1O" E4E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CO[C@H]1[C@@H]([C@@H]([C@H](O1)CNc2[nH]c3cc4c(cc3n2)C(=O)NC(=N4)N)O)O" E4E SMILES "OpenEye OEToolkits" 2.0.6 "COC1C(C(C(O1)CNc2[nH]c3cc4c(cc3n2)C(=O)NC(=N4)N)O)O" # _pdbx_chem_comp_identifier.comp_id E4E _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 "6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-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 E4E "Create component" 2018-02-17 EBI E4E "Initial release" 2019-03-13 RCSB ##