data_XXK # _chem_comp.id XXK _chem_comp.name "3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-18 _chem_comp.pdbx_modified_date 2013-12-27 _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 363.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XXK _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 4L2Y _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 XXK O25 O25 O 0 1 N N N -28.426 41.663 -39.044 5.488 1.643 -0.084 O25 XXK 1 XXK C24 C24 C 0 1 Y N N -29.209 42.704 -38.651 4.702 0.536 -0.022 C24 XXK 2 XXK C23 C23 C 0 1 Y N N -29.484 42.922 -37.304 5.280 -0.718 0.100 C23 XXK 3 XXK C22 C22 C 0 1 Y N N -30.294 43.993 -36.922 4.480 -1.852 0.164 C22 XXK 4 XXK C21 C21 C 0 1 Y N N -30.822 44.846 -37.882 3.099 -1.731 0.106 C21 XXK 5 XXK C26 C26 C 0 1 Y N N -29.739 43.556 -39.609 3.323 0.663 -0.076 C26 XXK 6 XXK C20 C20 C 0 1 Y N N -30.528 44.637 -39.226 2.517 -0.472 -0.017 C20 XXK 7 XXK C19 C19 C 0 1 Y N N -31.100 45.506 -40.289 1.040 -0.338 -0.075 C19 XXK 8 XXK N10 N10 N 0 1 Y N N -32.272 46.162 -40.042 0.293 -1.430 -0.018 N10 XXK 9 XXK C09 C09 C 0 1 Y N N -32.781 46.918 -41.032 -1.032 -1.344 -0.066 C09 XXK 10 XXK C05 C05 C 0 1 Y N N -33.981 47.749 -41.133 -2.139 -2.314 -0.030 C05 XXK 11 XXK C04 C04 C 0 1 Y N N -35.003 48.051 -40.246 -2.217 -3.700 0.072 C04 XXK 12 XXK C03 C03 C 0 1 Y N N -35.986 48.908 -40.748 -3.472 -4.285 0.076 C03 XXK 13 XXK C02 C02 C 0 1 Y N N -35.919 49.405 -42.065 -4.593 -3.479 -0.020 C02 XXK 14 XXK N18 N18 N 0 1 Y N N -30.447 45.567 -41.489 0.506 0.873 -0.177 N18 XXK 15 XXK C11 C11 C 0 1 Y N N -30.871 46.292 -42.554 -0.810 1.042 -0.227 C11 XXK 16 XXK C08 C08 C 0 1 Y N N -32.141 47.041 -42.350 -1.639 -0.086 -0.179 C08 XXK 17 XXK O07 O07 O 0 1 Y N N -32.843 47.847 -43.170 -2.977 -0.252 -0.208 O07 XXK 18 XXK C06 C06 C 0 1 Y N N -33.929 48.285 -42.506 -3.317 -1.556 -0.124 C06 XXK 19 XXK N01 N01 N 0 1 Y N N -34.919 49.110 -42.930 -4.493 -2.169 -0.116 N01 XXK 20 XXK N12 N12 N 0 1 N N N -30.123 46.296 -43.747 -1.354 2.312 -0.338 N12 XXK 21 XXK C17 C17 C 0 1 N N N -30.325 47.394 -44.703 -0.299 3.336 -0.369 C17 XXK 22 XXK C16 C16 C 0 1 N N N -29.911 47.019 -46.128 -0.939 4.715 -0.552 C16 XXK 23 XXK O15 O15 O 0 1 N N N -29.618 45.634 -46.254 -1.882 4.941 0.499 O15 XXK 24 XXK C14 C14 C 0 1 N N N -28.604 45.233 -45.339 -2.924 3.963 0.558 C14 XXK 25 XXK C13 C13 C 0 1 N N N -29.168 45.199 -43.928 -2.304 2.576 0.752 C13 XXK 26 XXK N28 N28 N 0 1 N N N -30.596 44.238 -35.483 5.065 -3.114 0.287 N28 XXK 27 XXK H1 H1 H 0 1 N N N -28.141 41.175 -38.281 5.747 1.891 -0.982 H1 XXK 28 XXK H2 H2 H 0 1 N N N -29.071 42.263 -36.555 6.355 -0.814 0.146 H2 XXK 29 XXK H3 H3 H 0 1 N N N -31.458 45.668 -37.587 2.476 -2.612 0.155 H3 XXK 30 XXK H4 H4 H 0 1 N N N -29.539 43.380 -40.656 2.874 1.640 -0.171 H4 XXK 31 XXK H5 H5 H 0 1 N N N -35.037 47.654 -39.242 -1.323 -4.302 0.145 H5 XXK 32 XXK H6 H6 H 0 1 N N N -36.813 49.195 -40.115 -3.575 -5.357 0.152 H6 XXK 33 XXK H7 H7 H 0 1 N N N -36.710 50.058 -42.404 -5.572 -3.934 -0.017 H7 XXK 34 XXK H8 H8 H 0 1 N N N -29.727 48.258 -44.378 0.257 3.315 0.569 H8 XXK 35 XXK H9 H9 H 0 1 N N N -31.391 47.666 -44.706 0.379 3.135 -1.198 H9 XXK 36 XXK H10 H10 H 0 1 N N N -29.016 47.597 -46.401 -0.165 5.482 -0.518 H10 XXK 37 XXK H11 H11 H 0 1 N N N -30.733 47.271 -46.814 -1.449 4.754 -1.515 H11 XXK 38 XXK H12 H12 H 0 1 N N N -28.242 44.231 -45.612 -3.586 4.186 1.394 H12 XXK 39 XXK H13 H13 H 0 1 N N N -27.770 45.949 -45.382 -3.492 3.980 -0.372 H13 XXK 40 XXK H14 H14 H 0 1 N N N -29.679 44.239 -43.762 -3.090 1.821 0.740 H14 XXK 41 XXK H15 H15 H 0 1 N N N -28.347 45.307 -43.204 -1.780 2.542 1.708 H15 XXK 42 XXK H16 H16 H 0 1 N N N -30.145 43.542 -34.924 6.031 -3.199 0.328 H16 XXK 43 XXK H17 H17 H 0 1 N N N -30.261 45.143 -35.222 4.507 -3.906 0.332 H17 XXK 44 # 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 XXK O15 C16 SING N N 1 XXK O15 C14 SING N N 2 XXK C16 C17 SING N N 3 XXK C14 C13 SING N N 4 XXK C17 N12 SING N N 5 XXK C13 N12 SING N N 6 XXK N12 C11 SING N N 7 XXK O07 C06 SING Y N 8 XXK O07 C08 SING Y N 9 XXK N01 C06 DOUB Y N 10 XXK N01 C02 SING Y N 11 XXK C11 C08 DOUB Y N 12 XXK C11 N18 SING Y N 13 XXK C06 C05 SING Y N 14 XXK C08 C09 SING Y N 15 XXK C02 C03 DOUB Y N 16 XXK N18 C19 DOUB Y N 17 XXK C05 C09 SING Y N 18 XXK C05 C04 DOUB Y N 19 XXK C09 N10 DOUB Y N 20 XXK C03 C04 SING Y N 21 XXK C19 N10 SING Y N 22 XXK C19 C20 SING N N 23 XXK C26 C20 DOUB Y N 24 XXK C26 C24 SING Y N 25 XXK C20 C21 SING Y N 26 XXK O25 C24 SING N N 27 XXK C24 C23 DOUB Y N 28 XXK C21 C22 DOUB Y N 29 XXK C23 C22 SING Y N 30 XXK C22 N28 SING N N 31 XXK O25 H1 SING N N 32 XXK C23 H2 SING N N 33 XXK C21 H3 SING N N 34 XXK C26 H4 SING N N 35 XXK C04 H5 SING N N 36 XXK C03 H6 SING N N 37 XXK C02 H7 SING N N 38 XXK C17 H8 SING N N 39 XXK C17 H9 SING N N 40 XXK C16 H10 SING N N 41 XXK C16 H11 SING N N 42 XXK C14 H12 SING N N 43 XXK C14 H13 SING N N 44 XXK C13 H14 SING N N 45 XXK C13 H15 SING N N 46 XXK N28 H16 SING N N 47 XXK N28 H17 SING N N 48 # 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 XXK SMILES ACDLabs 12.01 "n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cc(N)cc(O)c5" XXK InChI InChI 1.03 "InChI=1S/C19H17N5O3/c20-12-8-11(9-13(25)10-12)17-22-15-14-2-1-3-21-19(14)27-16(15)18(23-17)24-4-6-26-7-5-24/h1-3,8-10,25H,4-7,20H2" XXK InChIKey InChI 1.03 GLRIVBFMSWURTM-UHFFFAOYSA-N XXK SMILES_CANONICAL CACTVS 3.370 "Nc1cc(O)cc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2" XXK SMILES CACTVS 3.370 "Nc1cc(O)cc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2" XXK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c3c(c(nc(n3)c4cc(cc(c4)O)N)N5CCOCC5)oc2nc1" XXK SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c3c(c(nc(n3)c4cc(cc(c4)O)N)N5CCOCC5)oc2nc1" # 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 XXK "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol" XXK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azanyl-5-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XXK "Create component" 2013-06-18 RCSB XXK "Initial release" 2014-01-01 RCSB #