data_E48 # _chem_comp.id E48 _chem_comp.name "6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N6 O6" _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 458.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E48 _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 6FPU _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 E48 C2 C1 C 0 1 N N N 18.450 17.618 11.259 4.496 2.909 0.538 C2 E48 1 E48 C3 C2 C 0 1 N N R 16.617 20.514 12.129 5.310 0.175 -1.295 C3 E48 2 E48 C4 C3 C 0 1 N N N 17.167 21.081 13.415 4.236 -0.509 -2.114 C4 E48 3 E48 C5 C4 C 0 1 N N S 16.429 19.278 14.786 2.702 -0.523 -0.279 C5 E48 4 E48 C10 C5 C 0 1 Y N N 15.827 16.733 21.570 -5.287 0.712 0.548 C10 E48 5 E48 C11 C6 C 0 1 N N N 15.042 16.545 23.762 -7.564 1.099 0.822 C11 E48 6 E48 C6 C7 C 0 1 N N N 17.074 17.945 15.185 1.297 -0.068 0.121 C6 E48 7 E48 C7 C8 C 0 1 Y N N 17.602 17.812 17.574 -1.038 -0.514 -0.523 C7 E48 8 E48 N1 N1 N 0 1 Y N N 16.442 17.274 17.913 -1.558 0.359 0.392 N1 E48 9 E48 O2 O1 O 0 1 N N N 18.332 17.814 23.920 -7.262 -1.240 -1.733 O2 E48 10 E48 C12 C9 C 0 1 N N N 17.294 17.373 23.445 -6.963 -0.456 -0.850 C12 E48 11 E48 N4 N2 N 0 1 N N N 16.229 17.020 24.243 -7.912 0.223 -0.166 N4 E48 12 E48 N3 N3 N 0 1 N N N 14.087 16.250 24.649 -8.564 1.764 1.489 N3 E48 13 E48 N2 N4 N 0 1 N N N 14.814 16.375 22.462 -6.324 1.334 1.164 N2 E48 14 E48 C13 C10 C 0 1 Y N N 17.062 17.231 22.009 -5.559 -0.214 -0.490 C13 E48 15 E48 C9 C11 C 0 1 Y N N 15.552 16.672 20.201 -3.968 0.972 0.913 C9 E48 16 E48 C14 C12 C 0 1 Y N N 18.033 17.664 21.109 -4.519 -0.867 -1.141 C14 E48 17 E48 C15 C13 C 0 1 Y N N 17.731 17.620 19.759 -3.205 -0.605 -0.766 C15 E48 18 E48 C8 C14 C 0 1 Y N N 16.503 17.142 19.299 -2.935 0.324 0.260 C8 E48 19 E48 N5 N5 N 0 1 Y N N 18.422 18.031 18.627 -2.004 -1.075 -1.205 N5 E48 20 E48 N N6 N 0 1 N N N 17.949 18.147 16.329 0.306 -0.763 -0.704 N E48 21 E48 O1 O2 O 0 1 N N N 17.536 19.980 14.252 2.945 -0.159 -1.620 O1 E48 22 E48 C19 C15 C 0 1 N N S 15.234 19.193 13.829 3.727 0.088 0.690 C19 E48 23 E48 O4 O3 O 0 1 N N N 14.398 20.269 14.241 3.563 -0.793 1.840 O4 E48 24 E48 C16 C16 C 0 1 N N N 14.588 20.461 15.645 3.360 -2.096 1.263 C16 E48 25 E48 O3 O4 O 0 1 N N N 15.915 19.967 15.917 2.826 -1.931 -0.046 O3 E48 26 E48 C20 C17 C 0 1 N N R 15.589 19.402 12.364 5.165 -0.123 0.207 C20 E48 27 E48 O O5 O 0 1 N N N 17.680 19.888 11.392 5.238 1.604 -1.369 O E48 28 E48 O5 O6 O 0 1 N N N 16.237 18.217 11.915 5.945 0.974 0.768 O5 E48 29 E48 C1 C18 C 0 1 N N N 17.297 18.561 11.026 5.637 2.098 -0.078 C1 E48 30 E48 H1 H1 H 0 1 N N N 18.152 16.597 10.976 3.541 2.472 0.247 H1 E48 31 E48 H2 H2 H 0 1 N N N 19.309 17.932 10.648 4.586 2.895 1.624 H2 E48 32 E48 H3 H3 H 0 1 N N N 18.730 17.637 12.323 4.549 3.938 0.182 H3 E48 33 E48 H4 H4 H 0 1 N N N 16.155 21.318 11.538 6.293 -0.149 -1.638 H4 E48 34 E48 H5 H5 H 0 1 N N N 18.049 21.703 13.203 4.321 -0.197 -3.155 H5 E48 35 E48 H6 H6 H 0 1 N N N 16.400 21.691 13.914 4.366 -1.590 -2.051 H6 E48 36 E48 H7 H7 H 0 1 N N N 16.287 17.223 15.449 1.124 -0.303 1.171 H7 E48 37 E48 H8 H8 H 0 1 N N N 17.661 17.555 14.340 1.206 1.007 -0.031 H8 E48 38 E48 H9 H9 H 0 1 N N N 15.688 17.018 17.308 -1.054 0.900 1.020 H9 E48 39 E48 H10 H10 H 0 1 N N N 16.330 17.117 25.233 -8.849 0.086 -0.379 H10 E48 40 E48 H11 H11 H 0 1 N N N 13.203 15.902 24.335 -9.492 1.606 1.254 H11 E48 41 E48 H12 H12 H 0 1 N N N 14.256 16.377 25.626 -8.342 2.391 2.194 H12 E48 42 E48 H13 H13 H 0 1 N N N 14.615 16.266 19.848 -3.753 1.676 1.703 H13 E48 43 E48 H14 H14 H 0 1 N N N 18.992 18.023 21.454 -4.729 -1.572 -1.932 H14 E48 44 E48 H16 H16 H 0 1 N N N 18.787 17.638 16.129 0.595 -1.399 -1.377 H16 E48 45 E48 H17 H17 H 0 1 N N N 14.728 18.225 13.955 3.503 1.129 0.927 H17 E48 46 E48 H20 H20 H 0 1 N N N 14.678 19.607 11.782 5.550 -1.106 0.476 H20 E48 47 E48 C17 C19 C 0 1 N N N ? ? ? 6.877 2.983 -0.227 C17 E48 48 E48 C18 C20 C 0 1 N N N ? ? ? 4.695 -2.840 1.188 C18 E48 49 E48 C21 C21 C 0 1 N N N ? ? ? 2.378 -2.893 2.125 C21 E48 50 E48 H15 H15 H 0 1 N N N ? ? ? 7.189 3.338 0.755 H15 E48 51 E48 H18 H18 H 0 1 N N N ? ? ? 7.684 2.405 -0.678 H18 E48 52 E48 H19 H19 H 0 1 N N N ? ? ? 6.641 3.835 -0.863 H19 E48 53 E48 H21 H21 H 0 1 N N N ? ? ? 5.309 -2.572 2.049 H21 E48 54 E48 H22 H22 H 0 1 N N N ? ? ? 4.514 -3.914 1.192 H22 E48 55 E48 H23 H23 H 0 1 N N N ? ? ? 5.214 -2.562 0.271 H23 E48 56 E48 H24 H24 H 0 1 N N N ? ? ? 1.433 -2.353 2.193 H24 E48 57 E48 H25 H25 H 0 1 N N N ? ? ? 2.207 -3.869 1.672 H25 E48 58 E48 H26 H26 H 0 1 N N N ? ? ? 2.794 -3.024 3.124 H26 E48 59 # # 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 E48 C1 C2 SING N N 1 E48 C1 O SING N N 2 E48 C1 O5 SING N N 3 E48 O C3 SING N N 4 E48 O5 C20 SING N N 5 E48 C3 C20 SING N N 6 E48 C3 C4 SING N N 7 E48 C20 C19 SING N N 8 E48 C4 O1 SING N N 9 E48 C19 O4 SING N N 10 E48 C19 C5 SING N N 11 E48 O4 C16 SING N N 12 E48 O1 C5 SING N N 13 E48 C5 C6 SING N N 14 E48 C5 O3 SING N N 15 E48 C6 N SING N N 16 E48 C16 O3 SING N N 17 E48 N C7 SING N N 18 E48 C7 N1 SING Y N 19 E48 C7 N5 DOUB Y N 20 E48 N1 C8 SING Y N 21 E48 N5 C15 SING Y N 22 E48 C8 C15 DOUB Y N 23 E48 C8 C9 SING Y N 24 E48 C15 C14 SING Y N 25 E48 C9 C10 DOUB Y N 26 E48 C14 C13 DOUB Y N 27 E48 C10 C13 SING Y N 28 E48 C10 N2 SING N N 29 E48 C13 C12 SING N N 30 E48 N2 C11 DOUB N N 31 E48 C12 O2 DOUB N N 32 E48 C12 N4 SING N N 33 E48 C11 N4 SING N N 34 E48 C11 N3 SING N N 35 E48 C2 H1 SING N N 36 E48 C2 H2 SING N N 37 E48 C2 H3 SING N N 38 E48 C3 H4 SING N N 39 E48 C4 H5 SING N N 40 E48 C4 H6 SING N N 41 E48 C6 H7 SING N N 42 E48 C6 H8 SING N N 43 E48 N1 H9 SING N N 44 E48 N4 H10 SING N N 45 E48 N3 H11 SING N N 46 E48 N3 H12 SING N N 47 E48 C9 H13 SING N N 48 E48 C14 H14 SING N N 49 E48 N H16 SING N N 50 E48 C19 H17 SING N N 51 E48 C20 H20 SING N N 52 E48 C1 C17 SING N N 53 E48 C16 C18 SING N N 54 E48 C16 C21 SING N N 55 E48 C17 H15 SING N N 56 E48 C17 H18 SING N N 57 E48 C17 H19 SING N N 58 E48 C18 H21 SING N N 59 E48 C18 H22 SING N N 60 E48 C18 H23 SING N N 61 E48 C21 H24 SING N N 62 E48 C21 H25 SING N N 63 E48 C21 H26 SING N N 64 # # 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 E48 InChI InChI 1.03 "InChI=1S/C21H26N6O6/c1-19(2)30-13-7-29-21(15(14(13)31-19)32-20(3,4)33-21)8-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15+,21+/m1/s1" E48 InChIKey InChI 1.03 DBANTQMQBSPBCW-MBIULKOWSA-N E48 SMILES_CANONICAL CACTVS 3.385 "CC1(C)O[C@@H]2CO[C@@]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6cc5n4)OC(C)(C)O[C@H]3[C@@H]2O1" E48 SMILES CACTVS 3.385 "CC1(C)O[CH]2CO[C]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6cc5n4)OC(C)(C)O[CH]3[CH]2O1" E48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CNc4[nH]c5cc6c(cc5n4)C(=O)NC(=N6)N)C" E48 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNc4[nH]c5cc6c(cc5n4)C(=O)NC(=N6)N)C" # _pdbx_chem_comp_identifier.comp_id E48 _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-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-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 E48 "Create component" 2018-02-17 EBI E48 "Initial release" 2019-03-13 RCSB ##