data_1UD # _chem_comp.id 1UD _chem_comp.name "methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-beta-D-ribo-hexofuranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-06 _chem_comp.pdbx_modified_date 2014-12-19 _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 404.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UD _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 4KWO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1UD C1 C1 C 0 1 Y N N 102.106 16.450 22.166 3.459 -0.863 -0.003 C1 1UD 1 1UD C2 C2 C 0 1 Y N N 103.094 16.839 21.257 3.924 0.404 -0.351 C2 1UD 2 1UD C3 C3 C 0 1 Y N N 102.706 16.871 19.922 3.073 1.486 -0.270 C3 1UD 3 1UD C4 C4 C 0 1 Y N N 101.435 16.541 19.481 1.740 1.319 0.161 C4 1UD 4 1UD C5 C5 C 0 1 Y N N 100.442 16.128 20.398 1.269 0.053 0.509 C5 1UD 5 1UD C6 C6 C 0 1 N N N 99.046 15.810 19.919 -0.155 -0.126 0.969 C6 1UD 6 1UD C7 C7 C 0 1 N N N 98.805 14.384 19.448 -1.049 -0.408 -0.240 C7 1UD 7 1UD C8 C8 C 0 1 Y N N 100.803 16.096 21.769 2.119 -1.043 0.425 C8 1UD 8 1UD N9 N9 N 0 1 N N N 99.846 15.699 22.724 1.695 -2.290 0.756 N9 1UD 9 1UD C10 C10 C 0 1 N N N 100.166 15.706 23.984 2.490 -3.325 0.678 C10 1UD 10 1UD N11 N11 N 0 1 N N N 99.280 15.343 24.935 1.995 -4.557 1.028 N11 1UD 11 1UD N12 N12 N 0 1 N N N 101.408 16.064 24.426 3.789 -3.239 0.266 N12 1UD 12 1UD C13 C13 C 0 1 N N N 102.434 16.437 23.602 4.326 -2.045 -0.074 C13 1UD 13 1UD O14 O14 O 0 1 N N N 103.546 16.751 24.034 5.484 -1.956 -0.439 O14 1UD 14 1UD N15 N15 N 0 1 Y N N 103.389 17.203 18.782 3.223 2.842 -0.536 N15 1UD 15 1UD N16 N16 N 0 1 Y N N 101.348 16.686 18.117 1.158 2.546 0.137 N16 1UD 16 1UD C17 C17 C 0 1 Y N N 102.535 17.078 17.717 2.025 3.440 -0.271 C17 1UD 17 1UD N18 N18 N 0 1 N N N 102.939 17.349 16.463 1.766 4.784 -0.412 N18 1UD 18 1UD C19 C19 C 0 1 N N N 101.948 17.477 15.414 2.821 5.689 -0.878 C19 1UD 19 1UD C20 C20 C 0 1 N N R 95.896 14.679 17.321 -4.450 0.520 0.692 C20 1UD 20 1UD O21 O21 O 0 1 N N N 95.931 14.985 15.931 -5.069 1.808 0.725 O21 1UD 21 1UD C22 C22 C 0 1 N N N 95.489 16.311 15.665 -4.958 2.474 1.984 C22 1UD 22 1UD O23 O23 O 0 1 N N N 97.136 15.100 17.892 -3.013 0.651 0.754 O23 1UD 23 1UD C24 C24 C 0 1 N N R 97.344 14.254 19.024 -2.495 -0.590 0.227 C24 1UD 24 1UD C25 C25 C 0 1 N N S 96.891 12.867 18.594 -3.410 -0.922 -0.973 C25 1UD 25 1UD O26 O26 O 0 1 N N N 96.345 12.237 19.751 -3.640 -2.330 -1.052 O26 1UD 26 1UD C26 C26 C 0 1 N N N 96.416 10.815 19.757 -3.856 -2.810 -2.381 C26 1UD 27 1UD C27 C27 C 0 1 N N R 95.823 13.171 17.541 -4.726 -0.175 -0.660 C27 1UD 28 1UD O28 O28 O 0 1 N N N 94.532 12.845 18.055 -5.809 -1.099 -0.536 O28 1UD 29 1UD H1 H1 H 0 1 N N N 104.094 17.098 21.571 4.943 0.537 -0.680 H1 1UD 30 1UD H2 H2 H 0 1 N N N 98.818 16.483 19.080 -0.209 -0.963 1.665 H2 1UD 31 1UD H3 H3 H 0 1 N N N 98.353 16.011 20.749 -0.493 0.783 1.466 H3 1UD 32 1UD H4 H4 H 0 1 N N N 99.017 13.682 20.268 -0.995 0.429 -0.936 H4 1UD 33 1UD H5 H5 H 0 1 N N N 99.461 14.160 18.594 -0.711 -1.317 -0.738 H5 1UD 34 1UD H6 H6 H 0 1 N N N 98.356 15.061 24.676 1.075 -4.645 1.323 H6 1UD 35 1UD H7 H7 H 0 1 N N N 99.547 15.356 25.899 2.565 -5.341 0.979 H7 1UD 36 1UD H8 H8 H 0 1 N N N 101.577 16.053 25.412 4.335 -4.040 0.228 H8 1UD 37 1UD H9 H9 H 0 1 N N N 104.346 17.488 18.735 4.029 3.280 -0.851 H9 1UD 38 1UD H11 H11 H 0 1 N N N 103.560 16.614 16.191 0.886 5.133 -0.203 H11 1UD 39 1UD H12 H12 H 0 1 N N N 102.449 17.698 14.460 3.662 5.653 -0.185 H12 1UD 40 1UD H13 H13 H 0 1 N N N 101.386 16.536 15.324 3.153 5.380 -1.869 H13 1UD 41 1UD H14 H14 H 0 1 N N N 101.256 18.295 15.662 2.432 6.706 -0.926 H14 1UD 42 1UD H15 H15 H 0 1 N N N 95.044 15.169 17.816 -4.810 -0.096 1.516 H15 1UD 43 1UD H16 H16 H 0 1 N N N 95.533 16.502 14.583 -5.432 1.870 2.758 H16 1UD 44 1UD H17 H17 H 0 1 N N N 94.453 16.430 16.017 -3.906 2.617 2.229 H17 1UD 45 1UD H18 H18 H 0 1 N N N 96.139 17.026 16.190 -5.452 3.444 1.927 H18 1UD 46 1UD H19 H19 H 0 1 N N N 96.709 14.586 19.858 -2.554 -1.376 0.980 H19 1UD 47 1UD H20 H20 H 0 1 N N N 97.724 12.297 18.156 -2.971 -0.555 -1.901 H20 1UD 48 1UD H21 H21 H 0 1 N N N 95.971 10.429 20.686 -4.729 -2.316 -2.808 H21 1UD 49 1UD H22 H22 H 0 1 N N N 95.863 10.417 18.893 -2.980 -2.592 -2.992 H22 1UD 50 1UD H23 H23 H 0 1 N N N 97.468 10.500 19.696 -4.023 -3.886 -2.356 H23 1UD 51 1UD H24 H24 H 0 1 N N N 96.042 12.634 16.606 -4.941 0.564 -1.432 H24 1UD 52 1UD H25 H25 H 0 1 N N N 94.474 11.907 18.196 -6.647 -0.690 -0.281 H25 1UD 53 # 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 1UD C19 N18 SING N N 1 1UD C22 O21 SING N N 2 1UD O21 C20 SING N N 3 1UD N18 C17 SING N N 4 1UD C20 C27 SING N N 5 1UD C20 O23 SING N N 6 1UD C27 O28 SING N N 7 1UD C27 C25 SING N N 8 1UD C17 N16 DOUB Y N 9 1UD C17 N15 SING Y N 10 1UD O23 C24 SING N N 11 1UD N16 C4 SING Y N 12 1UD C25 C24 SING N N 13 1UD C25 O26 SING N N 14 1UD N15 C3 SING Y N 15 1UD C24 C7 SING N N 16 1UD C7 C6 SING N N 17 1UD C4 C3 DOUB Y N 18 1UD C4 C5 SING Y N 19 1UD O26 C26 SING N N 20 1UD C6 C5 SING N N 21 1UD C3 C2 SING Y N 22 1UD C5 C8 DOUB Y N 23 1UD C2 C1 DOUB Y N 24 1UD C8 C1 SING Y N 25 1UD C8 N9 SING N N 26 1UD C1 C13 SING N N 27 1UD N9 C10 DOUB N N 28 1UD C13 O14 DOUB N N 29 1UD C13 N12 SING N N 30 1UD C10 N12 SING N N 31 1UD C10 N11 SING N N 32 1UD C2 H1 SING N N 33 1UD C6 H2 SING N N 34 1UD C6 H3 SING N N 35 1UD C7 H4 SING N N 36 1UD C7 H5 SING N N 37 1UD N11 H6 SING N N 38 1UD N11 H7 SING N N 39 1UD N12 H8 SING N N 40 1UD N15 H9 SING N N 41 1UD N18 H11 SING N N 42 1UD C19 H12 SING N N 43 1UD C19 H13 SING N N 44 1UD C19 H14 SING N N 45 1UD C20 H15 SING N N 46 1UD C22 H16 SING N N 47 1UD C22 H17 SING N N 48 1UD C22 H18 SING N N 49 1UD C24 H19 SING N N 50 1UD C25 H20 SING N N 51 1UD C26 H21 SING N N 52 1UD C26 H22 SING N N 53 1UD C26 H23 SING N N 54 1UD C27 H24 SING N N 55 1UD O28 H25 SING N N 56 # 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 1UD SMILES ACDLabs 12.01 "O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(O)C4OC)NC)N" 1UD InChI InChI 1.03 "InChI=1S/C18H24N6O5/c1-20-18-21-9-6-8-11(22-17(19)24-15(8)26)7(12(9)23-18)4-5-10-14(27-2)13(25)16(28-3)29-10/h6,10,13-14,16,25H,4-5H2,1-3H3,(H2,20,21,23)(H3,19,22,24,26)/t10-,13-,14-,16-/m1/s1" 1UD InChIKey InChI 1.03 AYNKUXIALNGELF-DSPGLSBSSA-N 1UD SMILES_CANONICAL CACTVS 3.370 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](O)[C@@H]4OC)c2n1)N" 1UD SMILES CACTVS 3.370 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](O)[CH]4OC)c2n1)N" 1UD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@H](O4)OC)O)OC)N=C(NC3=O)N" 1UD SMILES "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)O)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 1UD "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-beta-D-ribo-hexofuranoside" 1UD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-azanyl-4-[2-[(2R,3S,4R,5R)-3,5-dimethoxy-4-oxidanyl-oxolan-2-yl]ethyl]-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 1UD "Create component" 2013-06-06 RCSB 1UD "Initial release" 2014-12-24 RCSB #