data_MBW # _chem_comp.id MBW _chem_comp.name "7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-10 _chem_comp.pdbx_modified_date 2019-12-27 _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 380.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MBW _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 6T3C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MBW C1 C1 C 0 1 N N N 144.312 16.847 126.757 3.410 1.534 -0.269 C1 MBW 1 MBW C2 C2 C 0 1 N N N 146.787 16.863 126.223 3.735 -0.930 0.018 C2 MBW 2 MBW C3 C3 C 0 1 N N N 147.446 16.173 125.031 4.651 -0.810 1.240 C3 MBW 3 MBW N6 N1 N 0 1 Y N N 152.195 12.417 127.519 -6.967 0.110 0.148 N6 MBW 4 MBW C7 C4 C 0 1 Y N N 145.392 14.892 127.120 1.548 0.344 -0.092 C7 MBW 5 MBW C8 C5 C 0 1 Y N N 145.865 12.741 127.698 -0.686 -0.194 0.002 C8 MBW 6 MBW C9 C6 C 0 1 Y N N 148.169 11.888 127.742 -3.017 -0.790 0.209 C9 MBW 7 MBW C10 C7 C 0 1 Y N N 148.779 12.448 126.671 -3.895 -1.225 -0.730 C10 MBW 8 MBW C11 C8 C 0 1 Y N N 152.128 12.982 126.280 -7.350 -0.543 -0.939 C11 MBW 9 MBW C12 C9 C 0 1 Y N N 150.906 12.170 127.763 -5.663 -0.069 0.341 C12 MBW 10 MBW C13 C10 C 0 1 Y N N 150.274 11.578 128.893 -4.772 0.393 1.326 C13 MBW 11 MBW C14 C11 C 0 1 Y N N 148.933 11.425 128.918 -3.460 0.036 1.260 C14 MBW 12 MBW C15 C12 C 0 1 N N N 148.227 10.810 130.089 -2.488 0.520 2.305 C15 MBW 13 MBW C16 C13 C 0 1 Y N N 143.731 13.459 127.995 -0.144 2.032 -0.276 C16 MBW 14 MBW O O1 O 0 1 N N N 144.077 18.002 126.444 4.589 1.829 -0.323 O MBW 15 MBW N1 N2 N 0 1 N N N 145.528 16.194 126.663 2.929 0.286 -0.112 N1 MBW 16 MBW C6 C14 C 0 1 N N N 147.777 17.085 127.368 4.596 -1.111 -1.236 C6 MBW 17 MBW C5 C15 C 0 1 N N N 148.973 17.851 126.844 5.491 -2.340 -1.059 C5 MBW 18 MBW O1 O2 O 0 1 N N N 149.567 17.197 125.715 6.295 -2.177 0.112 O1 MBW 19 MBW C4 C16 C 0 1 N N N 148.623 17.040 124.631 5.545 -2.050 1.322 C4 MBW 20 MBW C17 C17 C 0 1 Y N N 144.057 14.721 127.508 1.197 1.691 -0.251 C17 MBW 21 MBW N N3 N 0 1 N N N 143.416 15.937 127.276 2.388 2.408 -0.354 N MBW 22 MBW C C18 C 0 1 N N N 142.009 16.230 127.530 2.507 3.858 -0.522 C MBW 23 MBW N7 N4 N 0 1 Y N N 144.615 12.458 128.097 -1.049 1.072 -0.147 N7 MBW 24 MBW N2 N5 N 0 1 Y N N 146.301 13.916 127.212 0.587 -0.560 0.031 N2 MBW 25 MBW N3 N6 N 0 1 N N N 146.811 11.730 127.786 -1.669 -1.164 0.134 N3 MBW 26 MBW N4 N7 N 0 1 Y N N 150.126 12.571 126.710 -5.207 -0.869 -0.667 N4 MBW 27 MBW N5 N8 N 0 1 Y N N 150.939 13.106 125.736 -6.318 -1.155 -1.472 N5 MBW 28 MBW H1 H1 H 0 1 N N N 146.500 17.865 125.873 3.078 -1.792 0.137 H1 MBW 29 MBW H2 H2 H 0 1 N N N 146.733 16.091 124.197 5.272 0.080 1.143 H2 MBW 30 MBW H3 H3 H 0 1 N N N 147.793 15.169 125.317 4.046 -0.735 2.143 H3 MBW 31 MBW H4 H4 H 0 1 N N N 148.211 12.784 125.816 -3.550 -1.859 -1.534 H4 MBW 32 MBW H5 H5 H 0 1 N N N 153.018 13.315 125.766 -8.358 -0.569 -1.327 H5 MBW 33 MBW H6 H6 H 0 1 N N N 150.869 11.250 129.733 -5.124 1.027 2.127 H6 MBW 34 MBW H7 H7 H 0 1 N N N 148.153 9.722 129.943 -2.056 1.468 1.987 H7 MBW 35 MBW H8 H8 H 0 1 N N N 148.793 11.019 131.009 -3.011 0.658 3.251 H8 MBW 36 MBW H9 H9 H 0 1 N N N 147.217 11.238 130.174 -1.695 -0.217 2.433 H9 MBW 37 MBW H10 H10 H 0 1 N N N 142.713 13.277 128.307 -0.448 3.061 -0.397 H10 MBW 38 MBW H11 H11 H 0 1 N N N 147.291 17.662 128.169 3.951 -1.253 -2.103 H11 MBW 39 MBW H12 H12 H 0 1 N N N 148.106 16.113 127.764 5.215 -0.226 -1.384 H12 MBW 40 MBW H13 H13 H 0 1 N N N 149.723 17.932 127.644 4.871 -3.229 -0.952 H13 MBW 41 MBW H14 H14 H 0 1 N N N 148.648 18.858 126.543 6.136 -2.448 -1.930 H14 MBW 42 MBW H15 H15 H 0 1 N N N 149.136 16.573 123.777 6.228 -1.951 2.165 H15 MBW 43 MBW H16 H16 H 0 1 N N N 148.251 18.032 124.337 4.925 -2.936 1.459 H16 MBW 44 MBW H17 H17 H 0 1 N N N 141.517 15.337 127.943 3.561 4.133 -0.571 H17 MBW 45 MBW H18 H18 H 0 1 N N N 141.931 17.058 128.250 2.010 4.159 -1.444 H18 MBW 46 MBW H19 H19 H 0 1 N N N 141.518 16.516 126.588 2.039 4.362 0.324 H19 MBW 47 MBW H20 H20 H 0 1 N N N 146.467 10.797 127.892 -1.422 -2.101 0.173 H20 MBW 48 # # 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 MBW C4 C3 SING N N 1 MBW C4 O1 SING N N 2 MBW C3 C2 SING N N 3 MBW O1 C5 SING N N 4 MBW N5 C11 DOUB Y N 5 MBW N5 N4 SING Y N 6 MBW C2 N1 SING N N 7 MBW C2 C6 SING N N 8 MBW C11 N6 SING Y N 9 MBW O C1 DOUB N N 10 MBW N1 C1 SING N N 11 MBW N1 C7 SING N N 12 MBW C10 N4 SING Y N 13 MBW C10 C9 DOUB Y N 14 MBW N4 C12 SING Y N 15 MBW C1 N SING N N 16 MBW C5 C6 SING N N 17 MBW C7 N2 DOUB Y N 18 MBW C7 C17 SING Y N 19 MBW N2 C8 SING Y N 20 MBW N C17 SING N N 21 MBW N C SING N N 22 MBW C17 C16 DOUB Y N 23 MBW N6 C12 DOUB Y N 24 MBW C8 N3 SING N N 25 MBW C8 N7 DOUB Y N 26 MBW C9 N3 SING N N 27 MBW C9 C14 SING Y N 28 MBW C12 C13 SING Y N 29 MBW C16 N7 SING Y N 30 MBW C13 C14 DOUB Y N 31 MBW C14 C15 SING N N 32 MBW C2 H1 SING N N 33 MBW C3 H2 SING N N 34 MBW C3 H3 SING N N 35 MBW C10 H4 SING N N 36 MBW C11 H5 SING N N 37 MBW C13 H6 SING N N 38 MBW C15 H7 SING N N 39 MBW C15 H8 SING N N 40 MBW C15 H9 SING N N 41 MBW C16 H10 SING N N 42 MBW C6 H11 SING N N 43 MBW C6 H12 SING N N 44 MBW C5 H13 SING N N 45 MBW C5 H14 SING N N 46 MBW C4 H15 SING N N 47 MBW C4 H16 SING N N 48 MBW C H17 SING N N 49 MBW C H18 SING N N 50 MBW C H19 SING N N 51 MBW N3 H20 SING N N 52 # # 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 MBW InChI InChI 1.03 "InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)" MBW InChIKey InChI 1.03 XISVSTPEXYIKJL-UHFFFAOYSA-N MBW SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncnc5cc4C)ncc13" MBW SMILES CACTVS 3.385 "CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncnc5cc4C)ncc13" MBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2ncnn2cc1Nc3ncc4c(n3)N(C(=O)N4C)C5CCOCC5" MBW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2ncnn2cc1Nc3ncc4c(n3)N(C(=O)N4C)C5CCOCC5" # _pdbx_chem_comp_identifier.comp_id MBW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-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 MBW "Create component" 2019-10-10 PDBE MBW "Initial release" 2020-01-01 RCSB ##