data_72C # _chem_comp.id 72C _chem_comp.name "4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 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 430.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72C _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 5LPQ _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 72C C10 C1 C 0 1 N N N -24.513 -8.036 49.816 -0.689 0.103 0.159 C10 72C 1 72C C15 C2 C 0 1 N N N -23.582 -8.515 54.024 -5.081 1.488 0.862 C15 72C 2 72C C14 C3 C 0 1 N N R -21.957 -8.782 52.406 -4.315 -0.633 0.491 C14 72C 3 72C C13 C4 C 0 1 N N N -19.983 -10.544 49.866 -4.103 -3.440 -1.984 C13 72C 4 72C C12 C5 C 0 1 N N R -21.707 -9.780 51.270 -3.906 -1.362 -0.807 C12 72C 5 72C C11 C6 C 0 1 N N R -23.717 -8.782 50.866 -2.129 0.052 -0.354 C11 72C 6 72C C8 C7 C 0 1 Y N N -26.491 -8.695 48.377 1.696 0.015 -0.514 C8 72C 7 72C C9 C8 C 0 1 N N N -25.038 -8.952 48.713 0.277 -0.036 -1.019 C9 72C 8 72C N1 N1 N 0 1 Y N N -29.673 -9.823 49.667 4.034 -2.425 0.610 N1 72C 9 72C O3 O1 O 0 1 N N N -22.630 -9.432 53.477 -5.416 0.251 0.198 O3 72C 10 72C C1 C9 C 0 1 Y N N -28.827 -10.324 50.552 2.955 -3.207 0.312 C1 72C 11 72C C2 C10 C 0 1 Y N N -28.867 -9.160 48.742 3.679 -1.112 0.331 C2 72C 12 72C C3 C11 C 0 1 Y N N -29.225 -8.384 47.640 4.343 0.092 0.431 C3 72C 13 72C C4 C12 C 0 1 Y N N -28.215 -7.735 46.931 3.692 1.270 0.067 C4 72C 14 72C C5 C13 C 0 1 N N N -28.546 -6.842 45.814 4.357 2.575 0.162 C5 72C 15 72C C6 C14 C 0 1 N N N -26.170 -6.409 45.650 2.368 3.545 -0.663 C6 72C 16 72C C7 C15 C 0 1 Y N N -26.869 -7.886 47.298 2.358 1.233 -0.410 C7 72C 17 72C O O2 O 0 1 N N N -29.684 -6.648 45.396 5.502 2.672 0.563 O 72C 18 72C N2 N2 N 0 1 N N N -27.462 -6.224 45.242 3.652 3.667 -0.213 N2 72C 19 72C N3 N3 N 0 1 N N N -25.221 -5.735 44.997 1.694 4.683 -1.032 N3 72C 20 72C N4 N4 N 0 1 N N N -25.837 -7.220 46.653 1.750 2.396 -0.758 N4 72C 21 72C C19 C16 C 0 1 Y N N -27.518 -9.306 49.105 2.350 -1.160 -0.143 C19 72C 22 72C N5 N5 N 0 1 Y N N -27.534 -10.058 50.261 1.970 -2.463 -0.129 N5 72C 23 72C N N6 N 0 1 N N N -29.200 -10.952 51.665 2.909 -4.576 0.452 N 72C 24 72C C C17 C 0 1 N N N -28.271 -11.380 52.694 4.078 -5.300 0.957 C 72C 25 72C C18 C18 C 0 1 N N R -23.025 -7.853 51.852 -3.120 0.315 0.801 C18 72C 26 72C O4 O3 O 0 1 N N N -23.871 -7.587 52.970 -3.661 1.643 0.653 O4 72C 27 72C C16 C19 C 0 1 N N N -22.962 -7.780 55.182 -5.393 1.393 2.356 C16 72C 28 72C C17 C20 C 0 1 N N N -24.837 -9.261 54.397 -5.844 2.655 0.231 C17 72C 29 72C O1 O4 O 0 1 N N N -22.616 -9.467 50.229 -2.463 -1.296 -0.831 O1 72C 30 72C O2 O5 O 0 1 N N N -20.376 -9.626 50.873 -4.343 -2.722 -0.772 O2 72C 31 72C H1 H1 H 0 1 N N N -23.866 -7.272 49.361 -0.516 1.055 0.661 H1 72C 32 72C H2 H2 H 0 1 N N N -25.369 -7.547 50.305 -0.524 -0.714 0.862 H2 72C 33 72C H3 H3 H 0 1 N N N -21.043 -8.247 52.704 -4.533 -1.320 1.309 H3 72C 34 72C H4 H4 H 0 1 N N N -18.930 -10.369 49.601 -4.631 -2.954 -2.805 H4 72C 35 72C H5 H5 H 0 1 N N N -20.101 -11.572 50.240 -3.034 -3.451 -2.195 H5 72C 36 72C H6 H6 H 0 1 N N N -20.613 -10.403 48.976 -4.463 -4.464 -1.877 H6 72C 37 72C H7 H7 H 0 1 N N N -21.887 -10.798 51.645 -4.323 -0.852 -1.676 H7 72C 38 72C H8 H8 H 0 1 N N N -24.367 -9.488 51.404 -2.274 0.782 -1.151 H8 72C 39 72C H9 H9 H 0 1 N N N -24.933 -9.996 49.044 0.104 -0.988 -1.521 H9 72C 40 72C H10 H10 H 0 1 N N N -24.435 -8.792 47.807 0.113 0.781 -1.722 H10 72C 41 72C H11 H11 H 0 1 N N N -30.670 -9.902 49.662 4.888 -2.730 0.954 H11 72C 42 72C H12 H12 H 0 1 N N N -30.259 -8.288 47.343 5.360 0.123 0.794 H12 72C 43 72C H13 H13 H 0 1 N N N -27.628 -5.599 44.479 4.062 4.544 -0.162 H13 72C 44 72C H14 H14 H 0 1 N N N -24.262 -5.839 45.261 0.781 4.622 -1.354 H14 72C 45 72C H15 H15 H 0 1 N N N -25.469 -5.126 44.244 2.130 5.547 -0.970 H15 72C 46 72C H17 H17 H 0 1 N N N -29.848 -10.341 52.119 2.102 -5.060 0.217 H17 72C 47 72C H18 H18 H 0 1 N N N -28.825 -11.872 53.507 4.925 -5.132 0.291 H18 72C 48 72C H19 H19 H 0 1 N N N -27.547 -12.087 52.263 4.325 -4.941 1.956 H19 72C 49 72C H20 H20 H 0 1 N N N -27.736 -10.505 53.092 3.855 -6.366 0.999 H20 72C 50 72C H21 H21 H 0 1 N N N -22.606 -6.956 51.373 -2.682 0.131 1.782 H21 72C 51 72C H22 H22 H 0 1 N N N -22.740 -8.491 55.991 -6.464 1.247 2.495 H22 72C 52 72C H23 H23 H 0 1 N N N -22.030 -7.296 54.853 -4.853 0.551 2.788 H23 72C 53 72C H24 H24 H 0 1 N N N -23.663 -7.015 55.548 -5.085 2.315 2.851 H24 72C 54 72C H25 H25 H 0 1 N N N -24.614 -9.973 55.206 -5.539 3.587 0.707 H25 72C 55 72C H26 H26 H 0 1 N N N -25.601 -8.546 54.738 -5.620 2.701 -0.835 H26 72C 56 72C H27 H27 H 0 1 N N N -25.212 -9.808 53.520 -6.914 2.508 0.372 H27 72C 57 # 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 72C N3 C6 SING N N 1 72C N2 C6 SING N N 2 72C N2 C5 SING N N 3 72C O C5 DOUB N N 4 72C C6 N4 DOUB N N 5 72C C5 C4 SING N N 6 72C N4 C7 SING N N 7 72C C4 C7 DOUB Y N 8 72C C4 C3 SING Y N 9 72C C7 C8 SING Y N 10 72C C3 C2 DOUB Y N 11 72C C8 C9 SING N N 12 72C C8 C19 DOUB Y N 13 72C C9 C10 SING N N 14 72C C2 C19 SING Y N 15 72C C2 N1 SING Y N 16 72C C19 N5 SING Y N 17 72C N1 C1 SING Y N 18 72C C10 C11 SING N N 19 72C C13 O2 SING N N 20 72C O1 C11 SING N N 21 72C O1 C12 SING N N 22 72C N5 C1 DOUB Y N 23 72C C1 N SING N N 24 72C C11 C18 SING N N 25 72C O2 C12 SING N N 26 72C C12 C14 SING N N 27 72C N C SING N N 28 72C C18 C14 SING N N 29 72C C18 O4 SING N N 30 72C C14 O3 SING N N 31 72C O4 C15 SING N N 32 72C O3 C15 SING N N 33 72C C15 C17 SING N N 34 72C C15 C16 SING N N 35 72C C10 H1 SING N N 36 72C C10 H2 SING N N 37 72C C14 H3 SING N N 38 72C C13 H4 SING N N 39 72C C13 H5 SING N N 40 72C C13 H6 SING N N 41 72C C12 H7 SING N N 42 72C C11 H8 SING N N 43 72C C9 H9 SING N N 44 72C C9 H10 SING N N 45 72C N1 H11 SING N N 46 72C C3 H12 SING N N 47 72C N2 H13 SING N N 48 72C N3 H14 SING N N 49 72C N3 H15 SING N N 50 72C N H17 SING N N 51 72C C H18 SING N N 52 72C C H19 SING N N 53 72C C H20 SING N N 54 72C C18 H21 SING N N 55 72C C16 H22 SING N N 56 72C C16 H23 SING N N 57 72C C16 H24 SING N N 58 72C C17 H25 SING N N 59 72C C17 H26 SING N N 60 72C C17 H27 SING N N 61 # 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 72C InChI InChI 1.03 "InChI=1S/C20H26N6O5/c1-20(2)30-14-11(29-17(28-4)15(14)31-20)6-5-8-12-9(16(27)26-18(21)24-12)7-10-13(8)25-19(22-3)23-10/h7,11,14-15,17H,5-6H2,1-4H3,(H2,22,23,25)(H3,21,24,26,27)/t11-,14-,15-,17-/m1/s1" 72C InChIKey InChI 1.03 VLKGVMAOHRTCMF-BNGXUDDSSA-N 72C SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@@H]5OC(C)(C)O[C@H]45)c2n1)N" 72C SMILES CACTVS 3.385 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH]5OC(C)(C)O[CH]45)c2n1)N" 72C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CCc3c4c(cc5c3N=C(NC5=O)N)[nH]c(n4)NC)C" 72C SMILES "OpenEye OEToolkits" 2.0.5 "CC1(OC2C(OC(C2O1)OC)CCc3c4c(cc5c3N=C(NC5=O)N)[nH]c(n4)NC)C" # 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 72C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-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 72C "Create component" 2016-08-15 EBI 72C "Initial release" 2017-08-30 RCSB #