data_726 # _chem_comp.id 726 _chem_comp.name "6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N6 O6" _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 462.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 726 _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 5LPT _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 726 O O1 O 0 1 N N N -6.123 -18.593 89.498 -6.029 2.265 -0.416 O 726 1 726 C1 C1 C 0 1 Y N N -9.986 -15.245 85.733 -3.025 -3.398 -0.310 C1 726 2 726 C2 C2 C 0 1 Y N N -8.421 -16.254 86.817 -3.908 -1.365 -0.290 C2 726 3 726 C5 C3 C 0 1 N N N -5.795 -18.451 88.322 -4.863 2.257 -0.066 C5 726 4 726 C8 C4 C 0 1 Y N N -6.933 -16.999 85.034 -1.982 -0.089 0.470 C8 726 5 726 N1 N1 N 0 1 Y N N -9.625 -15.571 86.960 -4.173 -2.702 -0.558 N1 726 6 726 C3 C5 C 0 1 Y N N -7.647 -16.898 87.780 -4.667 -0.216 -0.356 C3 726 7 726 N3 N2 N 0 1 N N N -3.389 -19.898 86.058 -2.322 4.562 1.023 N3 726 8 726 N2 N3 N 0 1 N N N -4.752 -19.165 87.777 -4.229 3.399 0.286 N2 726 9 726 C4 C6 C 0 1 Y N N -6.529 -17.613 87.363 -4.095 1.008 -0.011 C4 726 10 726 N4 N4 N 0 1 N N N -5.063 -18.380 85.551 -2.211 2.280 0.734 N4 726 11 726 C6 C7 C 0 1 N N N -4.411 -19.128 86.448 -2.921 3.377 0.676 C6 726 12 726 N5 N5 N 0 1 Y N N -9.090 -15.655 84.806 -2.082 -2.580 0.089 N5 726 13 726 C7 C8 C 0 1 Y N N -6.149 -17.636 86.012 -2.741 1.073 0.405 C7 726 14 726 C9 C9 C 0 1 N N N -6.673 -17.185 83.552 -0.543 -0.030 0.913 C9 726 15 726 C13 C10 C 0 1 N N N -8.285 -18.453 80.119 3.049 -0.380 3.396 C13 726 16 726 C10 C11 C 0 1 N N N -6.051 -15.966 82.870 0.357 0.182 -0.306 C10 726 17 726 C11 C12 C 0 1 N N R -6.062 -16.117 81.360 1.819 0.242 0.143 C11 726 18 726 C12 C13 C 0 1 N N S -7.607 -16.263 79.557 3.551 -1.071 1.156 C12 726 19 726 C20 C14 C 0 1 Y N N -8.069 -16.313 85.468 -2.559 -1.310 0.124 C20 726 20 726 N N6 N 0 1 N N N -11.137 -14.634 85.456 -2.881 -4.760 -0.453 N 726 21 726 C C15 C 0 1 N N N -11.595 -14.354 84.105 -4.014 -5.573 -0.903 C 726 22 726 C18 C16 C 0 1 N N R -5.095 -15.236 80.582 2.708 0.577 -1.057 C18 726 23 726 O5 O2 O 0 1 N N N -3.778 -15.622 80.948 2.363 1.869 -1.561 O5 726 24 726 C19 C17 C 0 1 N N N -2.988 -14.579 81.503 2.579 2.022 -2.965 C19 726 25 726 C16 C18 C 0 1 N N S -5.243 -15.490 79.090 4.174 0.576 -0.612 C16 726 26 726 O4 O3 O 0 1 N N N -4.538 -14.479 78.379 5.016 0.818 -1.741 O4 726 27 726 C17 C19 C 0 1 N N N -3.719 -14.965 77.315 6.237 1.490 -1.422 C17 726 28 726 C14 C20 C 0 1 N N R -6.687 -15.502 78.613 4.510 -0.788 -0.003 C14 726 29 726 O3 O4 O 0 1 N N N -6.703 -16.087 77.315 5.854 -0.777 0.482 O3 726 30 726 C15 C21 C 0 1 N N N -7.619 -15.491 76.407 6.499 -2.052 0.439 C15 726 31 726 O1 O5 O 0 1 N N N -7.397 -15.861 80.896 2.204 -1.025 0.681 O1 726 32 726 O2 O6 O 0 1 N N N -7.364 -17.633 79.400 3.731 -0.085 2.175 O2 726 33 726 H1 H1 H 0 1 N N N -10.112 -15.370 87.810 -5.015 -3.072 -0.864 H1 726 34 726 H2 H2 H 0 1 N N N -7.909 -16.843 88.826 -5.698 -0.263 -0.674 H2 726 35 726 H3 H3 H 0 1 N N N -3.113 -19.914 85.097 -1.393 4.573 1.303 H3 726 36 726 H4 H4 H 0 1 N N N -2.901 -20.458 86.728 -2.827 5.390 0.989 H4 726 37 726 H5 H5 H 0 1 N N N -4.211 -19.745 88.385 -4.709 4.242 0.261 H5 726 38 726 H7 H7 H 0 1 N N N -7.631 -17.406 83.058 -0.411 0.797 1.610 H7 726 39 726 H8 H8 H 0 1 N N N -5.990 -18.038 83.425 -0.275 -0.966 1.403 H8 726 40 726 H9 H9 H 0 1 N N N -8.040 -19.513 79.954 3.412 -1.326 3.796 H9 726 41 726 H10 H10 H 0 1 N N N -8.218 -18.224 81.193 3.235 0.416 4.117 H10 726 42 726 H11 H11 H 0 1 N N N -9.307 -18.254 79.765 1.978 -0.453 3.205 H11 726 43 726 H12 H12 H 0 1 N N N -5.011 -15.855 83.212 0.225 -0.645 -1.004 H12 726 44 726 H13 H13 H 0 1 N N N -6.625 -15.069 83.145 0.089 1.117 -0.797 H13 726 45 726 H14 H14 H 0 1 N N N -5.809 -17.163 81.132 1.933 1.011 0.907 H14 726 46 726 H15 H15 H 0 1 N N N -8.645 -16.039 79.269 3.758 -2.060 1.567 H15 726 47 726 H16 H16 H 0 1 N N N -11.094 -13.748 85.918 -2.030 -5.181 -0.257 H16 726 48 726 H17 H17 H 0 1 N N N -12.569 -13.845 84.146 -4.333 -5.237 -1.889 H17 726 49 726 H18 H18 H 0 1 N N N -10.864 -13.707 83.597 -3.712 -6.619 -0.956 H18 726 50 726 H19 H19 H 0 1 N N N -11.698 -15.298 83.550 -4.839 -5.468 -0.198 H19 726 51 726 H20 H20 H 0 1 N N N -5.284 -14.176 80.807 2.563 -0.169 -1.838 H20 726 52 726 H21 H21 H 0 1 N N N -1.990 -14.968 81.755 2.293 3.029 -3.269 H21 726 53 726 H22 H22 H 0 1 N N N -2.889 -13.764 80.770 3.634 1.860 -3.190 H22 726 54 726 H23 H23 H 0 1 N N N -3.473 -14.197 82.413 1.976 1.294 -3.507 H23 726 55 726 H24 H24 H 0 1 N N N -4.800 -16.471 78.865 4.329 1.357 0.133 H24 726 56 726 H25 H25 H 0 1 N N N -3.215 -14.120 76.824 6.819 1.636 -2.331 H25 726 57 726 H26 H26 H 0 1 N N N -2.965 -15.657 77.719 6.012 2.458 -0.974 H26 726 58 726 H27 H27 H 0 1 N N N -4.346 -15.494 76.582 6.809 0.888 -0.716 H27 726 59 726 H28 H28 H 0 1 N N N -7.039 -14.462 78.553 4.402 -1.563 -0.762 H28 726 60 726 H29 H29 H 0 1 N N N -7.561 -16.006 75.437 5.942 -2.761 1.051 H29 726 61 726 H30 H30 H 0 1 N N N -8.640 -15.577 76.807 6.531 -2.408 -0.591 H30 726 62 726 H31 H31 H 0 1 N N N -7.365 -14.429 76.274 7.514 -1.959 0.823 H31 726 63 # 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 726 C15 O3 SING N N 1 726 O3 C14 SING N N 2 726 C17 O4 SING N N 3 726 O4 C16 SING N N 4 726 C14 C16 SING N N 5 726 C14 C12 SING N N 6 726 C16 C18 SING N N 7 726 O2 C12 SING N N 8 726 O2 C13 SING N N 9 726 C12 O1 SING N N 10 726 C18 O5 SING N N 11 726 C18 C11 SING N N 12 726 O1 C11 SING N N 13 726 O5 C19 SING N N 14 726 C11 C10 SING N N 15 726 C10 C9 SING N N 16 726 C9 C8 SING N N 17 726 C N SING N N 18 726 N5 C20 SING Y N 19 726 N5 C1 DOUB Y N 20 726 C8 C20 DOUB Y N 21 726 C8 C7 SING Y N 22 726 N C1 SING N N 23 726 C20 C2 SING Y N 24 726 N4 C7 SING N N 25 726 N4 C6 DOUB N N 26 726 C1 N1 SING Y N 27 726 C7 C4 DOUB Y N 28 726 N3 C6 SING N N 29 726 C6 N2 SING N N 30 726 C2 N1 SING Y N 31 726 C2 C3 DOUB Y N 32 726 C4 C3 SING Y N 33 726 C4 C5 SING N N 34 726 N2 C5 SING N N 35 726 C5 O DOUB N N 36 726 N1 H1 SING N N 37 726 C3 H2 SING N N 38 726 N3 H3 SING N N 39 726 N3 H4 SING N N 40 726 N2 H5 SING N N 41 726 C9 H7 SING N N 42 726 C9 H8 SING N N 43 726 C13 H9 SING N N 44 726 C13 H10 SING N N 45 726 C13 H11 SING N N 46 726 C10 H12 SING N N 47 726 C10 H13 SING N N 48 726 C11 H14 SING N N 49 726 C12 H15 SING N N 50 726 N H16 SING N N 51 726 C H17 SING N N 52 726 C H18 SING N N 53 726 C H19 SING N N 54 726 C18 H20 SING N N 55 726 C19 H21 SING N N 56 726 C19 H22 SING N N 57 726 C19 H23 SING N N 58 726 C16 H24 SING N N 59 726 C17 H25 SING N N 60 726 C17 H26 SING N N 61 726 C17 H27 SING N N 62 726 C14 H28 SING N N 63 726 C15 H29 SING N N 64 726 C15 H30 SING N N 65 726 C15 H31 SING N N 66 # 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 726 InChI InChI 1.03 "InChI=1S/C21H30N6O6/c1-23-21-24-11-8-10-13(25-20(22)27-18(10)28)9(14(11)26-21)6-7-12-15(29-2)16(30-3)17(31-4)19(32-5)33-12/h8,12,15-17,19H,6-7H2,1-5H3,(H2,23,24,26)(H3,22,25,27,28)/t12-,15-,16+,17-,19+/m1/s1" 726 InChIKey InChI 1.03 IXUIMEBGCTWFOR-ZIIYPAMZSA-N 726 SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]4OC)c2n1)N" 726 SMILES CACTVS 3.385 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](OC)[CH](OC)[CH]4OC)c2n1)N" 726 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OC)OC)OC)OC)N=C(NC3=O)N" 726 SMILES "OpenEye OEToolkits" 2.0.5 "CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(C(O4)OC)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 726 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-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 726 "Create component" 2016-08-15 EBI 726 "Initial release" 2017-08-30 RCSB #