data_4QU
# 
_chem_comp.id                                    4QU 
_chem_comp.name                                  "11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-03 
_chem_comp.pdbx_modified_date                    2022-07-15 
_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                        370.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4QU 
_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        7FD6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
4QU C10 C1  C 0 1 Y N N -35.951 -27.592 -4.007  -0.322 -1.326 -0.494 C10 4QU 1  
4QU C13 C2  C 0 1 N N N -37.064 -26.411 -2.245  -2.547 -1.848 -0.879 C13 4QU 2  
4QU C15 C3  C 0 1 N N N -37.524 -27.528 -0.039  -4.297 -0.238 -1.436 C15 4QU 3  
4QU C17 C4  C 0 1 Y N N -36.286 -26.024 1.584   -5.694 -0.978 0.515  C17 4QU 4  
4QU C20 C5  C 0 1 Y N N -35.705 -28.290 1.583   -5.118 1.332  0.339  C20 4QU 5  
4QU C01 C6  C 0 1 N N N -32.511 -31.652 -9.048  6.333  1.263  0.537  C01 4QU 6  
4QU C02 C7  C 0 1 N N N -32.715 -30.391 -9.706  6.507  -0.113 0.752  C02 4QU 7  
4QU C03 C8  C 0 1 N N N -33.371 -29.316 -9.029  5.442  -0.952 0.642  C03 4QU 8  
4QU C04 C9  C 0 1 N N N -33.805 -29.512 -7.736  4.171  -0.430 0.313  C04 4QU 9  
4QU C05 C10 C 0 1 N N N -32.964 -31.807 -7.742  5.113  1.748  0.224  C05 4QU 10 
4QU C06 C11 C 0 1 Y N N -34.891 -28.615 -5.784  1.917  -0.878 -0.091 C06 4QU 11 
4QU C07 C12 C 0 1 Y N N -34.739 -29.790 -5.087  1.690  0.552  -0.324 C07 4QU 12 
4QU C08 C13 C 0 1 N N N -34.076 -30.907 -5.743  2.833  1.457  -0.206 C08 4QU 13 
4QU C09 C14 C 0 1 N N N -33.588 -27.973 -9.724  5.617  -2.431 0.870  C09 4QU 14 
4QU C11 C15 C 0 1 Y N N -35.840 -28.734 -3.226  -0.602 0.046  -0.724 C11 4QU 15 
4QU C12 C16 C 0 1 Y N N -35.226 -29.838 -3.786  0.411  0.999  -0.639 C12 4QU 16 
4QU C14 C17 C 0 1 N N N -36.378 -28.711 -1.861  -1.982 0.428  -1.051 C14 4QU 17 
4QU C16 C18 C 0 1 Y N N -36.484 -27.280 1.051   -5.054 0.047  -0.165 C16 4QU 18 
4QU C18 C19 C 0 1 Y N N -35.347 -25.842 2.586   -6.379 -0.670 1.681  C18 4QU 19 
4QU C19 C20 C 0 1 Y N N -34.599 -26.921 3.057   -6.395 0.638  2.126  C19 4QU 20 
4QU N01 N1  N 0 1 N N N -33.612 -30.757 -7.063  4.035  0.916  0.111  N01 4QU 21 
4QU N02 N2  N 0 1 N N N -34.443 -28.469 -7.070  3.154  -1.281 0.215  N02 4QU 22 
4QU N03 N3  N 0 1 Y N N -35.483 -27.564 -5.236  0.903  -1.735 -0.189 N03 4QU 23 
4QU N04 N4  N 0 1 N N N -36.556 -26.428 -3.534  -1.337 -2.215 -0.588 N04 4QU 24 
4QU N05 N5  N 0 1 N N N -36.968 -27.563 -1.380  -2.904 -0.560 -1.114 N05 4QU 25 
4QU N06 N6  N 0 1 Y N N -34.803 -28.130 2.541   -5.769 1.587  1.457  N06 4QU 26 
4QU O01 O1  O 0 1 N N N -33.897 -32.120 -5.065  2.710  2.654  -0.387 O01 4QU 27 
4QU O02 O2  O 0 1 N N N -36.289 -29.833 -1.034  -2.285 1.589  -1.258 O02 4QU 28 
4QU H1  H1  H 0 1 N N N -37.543 -25.515 -1.879  -3.312 -2.608 -0.939 H1  4QU 29 
4QU H2  H2  H 0 1 N N N -38.272 -26.723 0.006   -4.755 -1.082 -1.951 H2  4QU 30 
4QU H3  H3  H 0 1 N N N -38.012 -28.494 0.160   -4.326 0.641  -2.081 H3  4QU 31 
4QU H4  H4  H 0 1 N N N -36.861 -25.185 1.222   -5.665 -1.992 0.143  H4  4QU 32 
4QU H5  H5  H 0 1 N N N -35.842 -29.286 1.188   -4.618 2.135  -0.182 H5  4QU 33 
4QU H6  H6  H 0 1 N N N -32.015 -32.465 -9.558  7.175  1.934  0.623  H6  4QU 34 
4QU H7  H7  H 0 1 N N N -32.370 -30.254 -10.720 7.482  -0.504 1.003  H7  4QU 35 
4QU H8  H8  H 0 1 N N N -32.816 -32.751 -7.239  4.987  2.808  0.060  H8  4QU 36 
4QU H9  H9  H 0 1 N N N -34.106 -27.285 -9.040  6.659  -2.640 1.112  H9  4QU 37 
4QU H10 H10 H 0 1 N N N -32.615 -27.545 -10.007 4.982  -2.749 1.697  H10 4QU 38 
4QU H11 H11 H 0 1 N N N -34.199 -28.122 -10.626 5.337  -2.974 -0.033 H11 4QU 39 
4QU H12 H12 H 0 1 N N N -35.124 -30.745 -3.209  0.210  2.046  -0.811 H12 4QU 40 
4QU H13 H13 H 0 1 N N N -35.193 -24.859 3.005   -6.893 -1.442 2.233  H13 4QU 41 
4QU H14 H14 H 0 1 N N N -33.862 -26.776 3.833   -6.925 0.887  3.034  H14 4QU 42 
# 
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 
4QU C09 C03 SING N N 1  
4QU C02 C01 SING N N 2  
4QU C02 C03 DOUB N N 3  
4QU C01 C05 DOUB N N 4  
4QU C03 C04 SING N N 5  
4QU C05 N01 SING N N 6  
4QU C04 N02 DOUB N N 7  
4QU C04 N01 SING N N 8  
4QU N02 C06 SING N N 9  
4QU N01 C08 SING N N 10 
4QU C06 N03 SING Y N 11 
4QU C06 C07 DOUB Y N 12 
4QU C08 C07 SING N N 13 
4QU C08 O01 DOUB N N 14 
4QU N03 C10 DOUB Y N 15 
4QU C07 C12 SING Y N 16 
4QU C10 N04 SING N N 17 
4QU C10 C11 SING Y N 18 
4QU C12 C11 DOUB Y N 19 
4QU N04 C13 DOUB N N 20 
4QU C11 C14 SING N N 21 
4QU C13 N05 SING N N 22 
4QU C14 N05 SING N N 23 
4QU C14 O02 DOUB N N 24 
4QU N05 C15 SING N N 25 
4QU C15 C16 SING N N 26 
4QU C16 C20 DOUB Y N 27 
4QU C16 C17 SING Y N 28 
4QU C20 N06 SING Y N 29 
4QU C17 C18 DOUB Y N 30 
4QU N06 C19 DOUB Y N 31 
4QU C18 C19 SING Y N 32 
4QU C13 H1  SING N N 33 
4QU C15 H2  SING N N 34 
4QU C15 H3  SING N N 35 
4QU C17 H4  SING N N 36 
4QU C20 H5  SING N N 37 
4QU C01 H6  SING N N 38 
4QU C02 H7  SING N N 39 
4QU C05 H8  SING N N 40 
4QU C09 H9  SING N N 41 
4QU C09 H10 SING N N 42 
4QU C09 H11 SING N N 43 
4QU C12 H12 SING N N 44 
4QU C18 H13 SING N N 45 
4QU C19 H14 SING N N 46 
# 
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 
4QU InChI            InChI                1.03  "InChI=1S/C20H14N6O2/c1-12-4-3-7-26-18(12)24-17-15(20(26)28)8-14-16(23-17)22-11-25(19(14)27)10-13-5-2-6-21-9-13/h2-9,11H,10H2,1H3" 
4QU InChIKey         InChI                1.03  BFJYZGRLIJMXES-UHFFFAOYSA-N                                                                                                        
4QU SMILES_CANONICAL CACTVS               3.385 "CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12"                                                                               
4QU SMILES           CACTVS               3.385 "CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12"                                                                               
4QU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC=CN2C1=Nc3c(cc4c(n3)N=CN(C4=O)Cc5cccnc5)C2=O"                                                                               
4QU SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC=CN2C1=Nc3c(cc4c(n3)N=CN(C4=O)Cc5cccnc5)C2=O"                                                                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4QU "Create component" 2021-08-03 PDBJ 
4QU "Initial release"  2022-07-20 RCSB 
# 
