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 
# 
