data_725 # _chem_comp.id 725 _chem_comp.name "6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-15 _chem_comp.pdbx_modified_date 2017-08-25 _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 418.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 725 _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 5LPO _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 725 C1 C1 C 0 1 Y N N 102.015 18.005 17.565 2.261 3.578 -0.462 C1 725 1 725 C2 C2 C 0 1 Y N N 100.966 17.334 19.324 2.001 1.442 0.073 C2 725 2 725 N3 N1 N 0 1 N N N 98.918 16.193 24.786 2.544 -4.378 1.118 N3 725 3 725 C4 C3 C 0 1 N N N 98.557 16.698 19.852 0.199 -0.046 0.977 C4 725 4 725 C5 C4 C 0 1 N N N 98.282 15.275 19.369 -0.715 -0.405 -0.196 C5 725 5 725 C6 C5 C 0 1 N N R 96.842 15.084 18.927 -2.138 -0.634 0.318 C6 725 6 725 C10 C6 C 0 1 N N N 93.275 13.369 16.568 -6.740 -0.910 -0.705 C10 725 7 725 C13 C7 C 0 1 Y N N 100.419 16.870 21.609 2.498 -0.883 0.400 C13 725 8 725 C14 C8 C 0 1 N N N 99.784 16.566 23.840 2.976 -3.138 0.717 C14 725 9 725 C15 C9 C 0 1 N N N 102.056 17.285 23.413 4.730 -1.809 -0.138 C15 725 10 725 C16 C10 C 0 1 Y N N 101.724 17.225 21.992 3.813 -0.662 -0.078 C16 725 11 725 C17 C11 C 0 1 Y N N 102.679 17.585 21.047 4.213 0.609 -0.477 C17 725 12 725 C18 C12 C 0 1 Y N N 102.297 17.631 19.716 3.310 1.665 -0.403 C18 725 13 725 O4 O1 O 0 1 N N N 103.147 17.642 23.843 5.873 -1.682 -0.539 O4 725 14 725 N4 N2 N 0 1 N N N 101.027 16.955 24.258 4.259 -3.010 0.269 N4 725 15 725 N2 N3 N 0 1 N N N 99.434 16.512 22.551 2.138 -2.135 0.781 N2 725 16 725 N1 N4 N 0 1 Y N N 100.823 17.578 17.961 1.362 2.670 0.024 N1 725 17 725 N5 N5 N 0 1 Y N N 102.931 18.047 18.560 3.402 2.988 -0.712 N5 725 18 725 N N6 N 0 1 N N N 102.320 18.389 16.330 2.001 4.917 -0.665 N 725 19 725 C C13 C 0 1 N N N 101.370 18.373 15.233 0.678 5.462 -0.353 C 725 20 725 C3 C14 C 0 1 Y N N 100.000 16.931 20.264 1.601 0.179 0.470 C3 725 21 725 C11 C15 C 0 1 N N R 96.449 13.671 18.493 -3.061 -1.082 -0.836 C11 725 22 725 O3 O2 O 0 1 N N N 95.833 13.023 19.600 -3.218 -2.503 -0.829 O3 725 23 725 C12 C16 C 0 1 N N N 96.046 11.623 19.669 -3.438 -3.070 -2.122 C12 725 24 725 C9 C17 C 0 1 N N R 95.473 13.918 17.334 -4.407 -0.388 -0.532 C9 725 25 725 O2 O3 O 0 1 N N N 94.183 13.419 17.658 -5.437 -1.357 -0.328 O2 725 26 725 C7 C18 C 0 1 N N R 95.423 15.442 17.225 -4.138 0.399 0.770 C7 725 27 725 O O4 O 0 1 N N N 96.644 15.906 17.755 -2.708 0.607 0.789 O 725 28 725 O1 O5 O 0 1 N N N 95.288 15.771 15.874 -4.824 1.652 0.745 O1 725 29 725 C8 C19 C 0 1 N N N 95.025 17.158 15.656 -4.720 2.396 1.961 C8 725 30 725 H1 H1 H 0 1 N N N 98.006 15.873 24.531 3.146 -5.137 1.080 H1 725 31 725 H2 H2 H 0 1 N N N 99.182 16.234 25.750 1.636 -4.494 1.441 H2 725 32 725 H3 H3 H 0 1 N N N 98.311 17.395 19.038 -0.164 0.863 1.456 H3 725 33 725 H4 H4 H 0 1 N N N 97.911 16.902 20.718 0.201 -0.862 1.699 H4 725 34 725 H5 H5 H 0 1 N N N 98.496 14.575 20.190 -0.717 0.411 -0.919 H5 725 35 725 H6 H6 H 0 1 N N N 98.945 15.056 18.519 -0.352 -1.314 -0.675 H6 725 36 725 H7 H7 H 0 1 N N N 96.171 15.410 19.735 -2.138 -1.378 1.115 H7 725 37 725 H8 H8 H 0 1 N N N 92.309 12.972 16.913 -7.006 -0.030 -0.119 H8 725 38 725 H9 H9 H 0 1 N N N 93.132 14.382 16.164 -6.744 -0.656 -1.765 H9 725 39 725 H10 H10 H 0 1 N N N 93.681 12.715 15.783 -7.465 -1.703 -0.519 H10 725 40 725 H11 H11 H 0 1 N N N 103.690 17.822 21.343 5.216 0.776 -0.840 H11 725 41 725 H12 H12 H 0 1 N N N 101.196 17.002 25.242 4.839 -3.787 0.242 H12 725 42 725 H13 H13 H 0 1 N N N 100.002 17.458 17.403 0.446 2.851 0.286 H13 725 43 725 H15 H15 H 0 1 N N N 103.081 17.808 16.042 2.695 5.497 -1.015 H15 725 44 725 H16 H16 H 0 1 N N N 101.860 18.735 14.317 -0.076 4.953 -0.954 H16 725 45 725 H17 H17 H 0 1 N N N 101.010 17.346 15.075 0.462 5.309 0.705 H17 725 46 725 H18 H18 H 0 1 N N N 100.519 19.026 15.476 0.662 6.528 -0.577 H18 725 47 725 H19 H19 H 0 1 N N N 97.333 13.122 18.136 -2.664 -0.748 -1.795 H19 725 48 725 H20 H20 H 0 1 N N N 95.533 11.217 20.553 -4.346 -2.648 -2.554 H20 725 49 725 H21 H21 H 0 1 N N N 95.646 11.146 18.762 -2.590 -2.844 -2.767 H21 725 50 725 H22 H22 H 0 1 N N N 97.124 11.420 19.745 -3.547 -4.151 -2.031 H22 725 51 725 H23 H23 H 0 1 N N N 95.864 13.479 16.404 -4.679 0.291 -1.341 H23 725 52 725 H24 H24 H 0 1 N N N 94.572 15.819 17.811 -4.446 -0.186 1.637 H24 725 53 725 H25 H25 H 0 1 N N N 94.930 17.349 14.577 -5.266 3.334 1.861 H25 725 54 725 H26 H26 H 0 1 N N N 94.089 17.437 16.161 -5.143 1.814 2.780 H26 725 55 725 H27 H27 H 0 1 N N N 95.854 17.756 16.063 -3.671 2.607 2.169 H27 725 56 # 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 725 C N SING N N 1 725 C8 O1 SING N N 2 725 O1 C7 SING N N 3 725 N C1 SING N N 4 725 C10 O2 SING N N 5 725 C7 C9 SING N N 6 725 C7 O SING N N 7 725 C9 O2 SING N N 8 725 C9 C11 SING N N 9 725 C1 N1 SING Y N 10 725 C1 N5 DOUB Y N 11 725 O C6 SING N N 12 725 N1 C2 SING Y N 13 725 C11 C6 SING N N 14 725 C11 O3 SING N N 15 725 N5 C18 SING Y N 16 725 C6 C5 SING N N 17 725 C2 C18 DOUB Y N 18 725 C2 C3 SING Y N 19 725 C5 C4 SING N N 20 725 O3 C12 SING N N 21 725 C18 C17 SING Y N 22 725 C4 C3 SING N N 23 725 C3 C13 DOUB Y N 24 725 C17 C16 DOUB Y N 25 725 C13 C16 SING Y N 26 725 C13 N2 SING N N 27 725 C16 C15 SING N N 28 725 N2 C14 DOUB N N 29 725 C15 O4 DOUB N N 30 725 C15 N4 SING N N 31 725 C14 N4 SING N N 32 725 C14 N3 SING N N 33 725 N3 H1 SING N N 34 725 N3 H2 SING N N 35 725 C4 H3 SING N N 36 725 C4 H4 SING N N 37 725 C5 H5 SING N N 38 725 C5 H6 SING N N 39 725 C6 H7 SING N N 40 725 C10 H8 SING N N 41 725 C10 H9 SING N N 42 725 C10 H10 SING N N 43 725 C17 H11 SING N N 44 725 N4 H12 SING N N 45 725 N1 H13 SING N N 46 725 N H15 SING N N 47 725 C H16 SING N N 48 725 C H17 SING N N 49 725 C H18 SING N N 50 725 C11 H19 SING N N 51 725 C12 H20 SING N N 52 725 C12 H21 SING N N 53 725 C12 H22 SING N N 54 725 C9 H23 SING N N 55 725 C7 H24 SING N N 56 725 C8 H25 SING N N 57 725 C8 H26 SING N N 58 725 C8 H27 SING N N 59 # 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 725 InChI InChI 1.03 "InChI=1S/C19H26N6O5/c1-21-19-22-10-7-9-12(23-18(20)25-16(9)26)8(13(10)24-19)5-6-11-14(27-2)15(28-3)17(29-4)30-11/h7,11,14-15,17H,5-6H2,1-4H3,(H2,21,22,24)(H3,20,23,25,26)/t11-,14-,15-,17-/m1/s1" 725 InChIKey InChI 1.03 OMBPYCFBGGXDQG-BNGXUDDSSA-N 725 SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2c(CC[C@H]3O[C@@H](OC)[C@H](OC)[C@@H]3OC)c4N=C(N)NC(=O)c4cc2n1" 725 SMILES CACTVS 3.385 "CNc1[nH]c2c(CC[CH]3O[CH](OC)[CH](OC)[CH]3OC)c4N=C(N)NC(=O)c4cc2n1" 725 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CNc1[nH]c2c(n1)cc3c(c2CC[C@@H]4[C@H]([C@H]([C@@H](O4)OC)OC)OC)N=C(NC3=O)N" 725 SMILES "OpenEye OEToolkits" 2.0.5 "CNc1[nH]c2c(n1)cc3c(c2CCC4C(C(C(O4)OC)OC)OC)N=C(NC3=O)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 725 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{R},5~{R})-3,4,5-trimethoxyoxolan-2-yl]ethyl]-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 725 "Create component" 2016-08-15 EBI 725 "Initial release" 2017-08-30 RCSB #