data_QGU
# 
_chem_comp.id                                    QGU 
_chem_comp.name                                  "[6-fluoranyl-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-bis(oxidanylidene)-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-yl-methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 F N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-31 
_chem_comp.pdbx_modified_date                    2026-07-03 
_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                        526.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QGU 
_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        8BDH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
QGU C1  C1  C 0 1 Y N N N N N 36.887 10.690 32.170 0.829  3.197  -0.073 C1  QGU 1  
QGU C2  C2  C 0 1 Y N N N N N 36.992 11.419 33.370 0.182  1.970  0.076  C2  QGU 2  
QGU C7  C3  C 0 1 Y N N N N N 38.455 9.064  33.040 -1.295 4.308  -0.078 C7  QGU 3  
QGU C8  C4  C 0 1 Y N N N N N 38.537 9.761  34.231 -1.941 3.093  0.056  C8  QGU 4  
QGU C10 C5  C 0 1 Y N N N N N 36.194 12.670 33.547 0.970  0.726  0.182  C10 QGU 5  
QGU C11 C6  C 0 1 Y N N N N N 35.005 12.901 32.888 2.298  0.671  0.506  C11 QGU 6  
QGU C12 C7  C 0 1 Y N N N N N 34.560 14.187 33.278 2.645  -0.688 0.485  C12 QGU 7  
QGU C15 C8  C 0 1 N N N N N N 33.312 14.909 32.882 3.984  -1.256 0.742  C15 QGU 8  
QGU C19 C9  C 0 1 Y N N N N N 38.777 14.179 34.515 -1.373 -1.943 0.483  C19 QGU 9  
QGU C20 C10 C 0 1 Y N N N N N 39.866 14.591 35.251 -2.667 -2.327 0.189  C20 QGU 10 
QGU C21 C11 C 0 1 Y N N N N N 39.677 15.016 36.559 -3.348 -1.726 -0.853 C21 QGU 11 
QGU C22 C12 C 0 1 Y N N N N N 38.418 14.979 37.154 -2.738 -0.738 -1.604 C22 QGU 12 
QGU C24 C13 C 0 1 N N N N N N 40.871 15.461 37.361 -4.760 -2.148 -1.172 C24 QGU 13 
QGU N25 N1  N 0 1 N N N N N N 41.287 16.835 37.025 -5.702 -1.323 -0.404 N25 QGU 14 
QGU C27 C14 C 0 1 N N N N N N 40.846 19.241 37.010 -6.536 -0.668 1.802  C27 QGU 15 
QGU O28 O1  O 0 1 N N N N N N 41.743 19.325 35.885 -7.869 -0.869 1.324  O28 QGU 16 
QGU C30 C15 C 0 1 N N N N N N 42.253 16.921 35.901 -7.083 -1.539 -0.859 C30 QGU 17 
QGU C33 C16 C 0 1 N N N N N N 34.467 17.119 33.012 5.486  -3.188 0.942  C33 QGU 18 
QGU C34 C17 C 0 1 N N N N N N 34.097 18.197 34.040 5.997  -4.009 -0.247 C34 QGU 19 
QGU S3  S1  S 0 1 N N N N N N 35.793 11.278 30.900 2.588  3.267  -0.180 S3  QGU 20 
QGU C4  C18 C 0 1 Y N N N N N 37.616 9.508  32.026 0.088  4.361  -0.142 C4  QGU 21 
QGU C5  C19 C 0 1 Y N N N N N 37.799 10.915 34.406 -1.211 1.924  0.133  C5  QGU 22 
QGU C6  C20 C 0 1 N N N N N N 34.413 11.926 31.900 3.157  1.864  0.827  C6  QGU 23 
QGU F9  F1  F 0 1 N N N N N N 37.554 8.789  30.887 0.713  5.551  -0.273 F9  QGU 24 
QGU N13 N2  N 0 1 Y N N N N N 35.454 14.615 34.155 1.547  -1.364 0.190  N13 QGU 25 
QGU N14 N3  N 0 1 Y N N N N N 36.413 13.780 34.324 0.555  -0.560 0.026  N14 QGU 26 
QGU O16 O2  O 0 1 N N N N N N 32.290 14.274 32.672 4.890  -0.535 1.114  O16 QGU 27 
QGU N17 N4  N 0 1 N N N N N N 33.275 16.268 32.777 4.202  -2.575 0.566  N17 QGU 28 
QGU C18 C21 C 0 1 Y N N N N N 37.516 14.113 35.115 -0.757 -0.951 -0.269 C18 QGU 29 
QGU C23 C22 C 0 1 Y N N N N N 37.320 14.567 36.418 -1.444 -0.349 -1.315 C23 QGU 30 
QGU C26 C23 C 0 1 N N N N N N 40.203 17.843 37.024 -5.581 -1.589 1.037  C26 QGU 31 
QGU C29 C24 C 0 1 N N N N N N 42.812 18.355 35.811 -8.023 -0.619 -0.075 C29 QGU 32 
QGU O31 O3  O 0 1 N N N N N N 36.504 12.310 30.244 2.865  3.039  -1.555 O31 QGU 33 
QGU O32 O4  O 0 1 N N N N N N 35.367 10.146 30.158 2.929  4.498  0.442  O32 QGU 34 
QGU O35 O5  O 0 1 N N N N N N 32.919 18.860 33.564 4.968  -4.904 -0.678 O35 QGU 35 
QGU C36 C25 C 0 1 N N N N N N 31.731 18.065 33.405 3.787  -4.253 -1.152 C36 QGU 36 
QGU C37 C26 C 0 1 N N N N N N 32.015 16.943 32.396 3.163  -3.444 -0.009 C37 QGU 37 
QGU H1  H1  H 0 1 N N N N N N 39.045 8.171  32.897 -1.871 5.220  -0.133 H1  QGU 38 
QGU H2  H2  H 0 1 N N N N N N 39.177 9.403  35.024 -3.020 3.058  0.100  H2  QGU 39 
QGU H3  H3  H 0 1 N N N N N N 38.897 13.908 33.477 -0.843 -2.410 1.299  H3  QGU 40 
QGU H4  H4  H 0 1 N N N N N N 40.854 14.583 34.816 -3.147 -3.098 0.773  H4  QGU 41 
QGU H5  H5  H 0 1 N N N N N N 38.299 15.271 38.187 -3.272 -0.270 -2.418 H5  QGU 42 
QGU H6  H6  H 0 1 N N N N N N 40.615 15.420 38.430 -4.947 -2.016 -2.237 H6  QGU 43 
QGU H7  H7  H 0 1 N N N N N N 41.709 14.778 37.158 -4.894 -3.196 -0.906 H7  QGU 44 
QGU H9  H9  H 0 1 N N N N N N 41.406 19.400 37.943 -6.246 0.370  1.643  H9  QGU 45 
QGU H10 H10 H 0 1 N N N N N N 40.063 20.008 36.917 -6.491 -0.900 2.866  H10 QGU 46 
QGU H11 H11 H 0 1 N N N N N N 41.744 16.666 34.960 -7.155 -1.312 -1.923 H11 QGU 47 
QGU H12 H12 H 0 1 N N N N N N 43.079 16.216 36.073 -7.364 -2.578 -0.689 H12 QGU 48 
QGU H13 H13 H 0 1 N N N N N N 35.292 16.504 33.400 5.343  -3.839 1.804  H13 QGU 49 
QGU H14 H14 H 0 1 N N N N N N 34.776 17.595 32.069 6.207  -2.408 1.187  H14 QGU 50 
QGU H15 H15 H 0 1 N N N N N N 33.897 17.732 35.017 6.262  -3.339 -1.065 H15 QGU 51 
QGU H16 H16 H 0 1 N N N N N N 34.920 18.920 34.139 6.874  -4.580 0.055  H16 QGU 52 
QGU H17 H17 H 0 1 N N N N N N 37.842 11.437 35.350 -1.717 0.976  0.237  H17 QGU 53 
QGU H18 H18 H 0 1 N N N N N N 33.686 12.438 31.253 3.064  2.110  1.885  H18 QGU 54 
QGU H19 H19 H 0 1 N N N N N N 33.914 11.104 32.433 4.198  1.641  0.591  H19 QGU 55 
QGU H20 H20 H 0 1 N N N N N N 36.329 14.597 36.846 -0.968 0.422  -1.902 H20 QGU 56 
QGU H21 H21 H 0 1 N N N N N N 39.585 17.726 37.927 -5.839 -2.628 1.239  H21 QGU 57 
QGU H22 H22 H 0 1 N N N N N N 39.575 17.713 36.130 -4.557 -1.398 1.358  H22 QGU 58 
QGU H23 H23 H 0 1 N N N N N N 43.344 18.476 34.856 -9.054 -0.816 -0.369 H23 QGU 59 
QGU H24 H24 H 0 1 N N N N N N 43.511 18.523 36.644 -7.776 0.421  -0.288 H24 QGU 60 
QGU H25 H25 H 0 1 N N N N N N 30.911 18.697 33.033 4.044  -3.584 -1.973 H25 QGU 61 
QGU H26 H26 H 0 1 N N N N N N 31.447 17.628 34.373 3.075  -5.000 -1.501 H26 QGU 62 
QGU H27 H27 H 0 1 N N N N N N 32.114 17.369 31.387 2.786  -4.121 0.757  H27 QGU 63 
QGU H28 H28 H 0 1 N N N N N N 31.188 16.217 32.408 2.346  -2.834 -0.394 H28 QGU 64 
# 
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 
QGU O32 S3  DOUB N N 1  
QGU O31 S3  DOUB N N 2  
QGU F9  C4  SING N N 3  
QGU S3  C6  SING N N 4  
QGU S3  C1  SING N N 5  
QGU C6  C11 SING N N 6  
QGU C4  C1  DOUB Y N 7  
QGU C4  C7  SING Y N 8  
QGU C1  C2  SING Y N 9  
QGU C37 N17 SING N N 10 
QGU C37 C36 SING N N 11 
QGU O16 C15 DOUB N N 12 
QGU N17 C15 SING N N 13 
QGU N17 C33 SING N N 14 
QGU C15 C12 SING N N 15 
QGU C11 C12 SING Y N 16 
QGU C11 C10 DOUB Y N 17 
QGU C33 C34 SING N N 18 
QGU C7  C8  DOUB Y N 19 
QGU C12 N13 DOUB Y N 20 
QGU C2  C10 SING N N 21 
QGU C2  C5  DOUB Y N 22 
QGU C36 O35 SING N N 23 
QGU C10 N14 SING Y N 24 
QGU O35 C34 SING N N 25 
QGU N13 N14 SING Y N 26 
QGU C8  C5  SING Y N 27 
QGU N14 C18 SING N N 28 
QGU C19 C18 DOUB Y N 29 
QGU C19 C20 SING Y N 30 
QGU C18 C23 SING Y N 31 
QGU C20 C21 DOUB Y N 32 
QGU C29 O28 SING N N 33 
QGU C29 C30 SING N N 34 
QGU O28 C27 SING N N 35 
QGU C30 N25 SING N N 36 
QGU C23 C22 DOUB Y N 37 
QGU C21 C22 SING Y N 38 
QGU C21 C24 SING N N 39 
QGU C27 C26 SING N N 40 
QGU C26 N25 SING N N 41 
QGU N25 C24 SING N N 42 
QGU C7  H1  SING N N 43 
QGU C8  H2  SING N N 44 
QGU C19 H3  SING N N 45 
QGU C20 H4  SING N N 46 
QGU C22 H5  SING N N 47 
QGU C24 H6  SING N N 48 
QGU C24 H7  SING N N 49 
QGU C27 H9  SING N N 50 
QGU C27 H10 SING N N 51 
QGU C30 H11 SING N N 52 
QGU C30 H12 SING N N 53 
QGU C33 H13 SING N N 54 
QGU C33 H14 SING N N 55 
QGU C34 H15 SING N N 56 
QGU C34 H16 SING N N 57 
QGU C5  H17 SING N N 58 
QGU C6  H18 SING N N 59 
QGU C6  H19 SING N N 60 
QGU C23 H20 SING N N 61 
QGU C26 H21 SING N N 62 
QGU C26 H22 SING N N 63 
QGU C29 H23 SING N N 64 
QGU C29 H24 SING N N 65 
QGU C36 H25 SING N N 66 
QGU C36 H26 SING N N 67 
QGU C37 H27 SING N N 68 
QGU C37 H28 SING N N 69 
# 
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 
QGU InChI            InChI                1.06  "InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2" 
QGU InChIKey         InChI                1.06  NFHSJYKXENYICE-UHFFFAOYSA-N                                                                                                                                   
QGU SMILES_CANONICAL CACTVS               3.385 "Fc1cccc2c3n(nc(C(=O)N4CCOCC4)c3C[S](=O)(=O)c12)c5ccc(CN6CCOCC6)cc5"                                                                                          
QGU SMILES           CACTVS               3.385 "Fc1cccc2c3n(nc(C(=O)N4CCOCC4)c3C[S](=O)(=O)c12)c5ccc(CN6CCOCC6)cc5"                                                                                          
QGU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc-2c(c(c1)F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)c5ccc(cc5)CN6CCOCC6"                                                                                         
QGU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc-2c(c(c1)F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)c5ccc(cc5)CN6CCOCC6"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           QGU 
_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        "[6-fluoranyl-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-bis(oxidanylidene)-4~{H}-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QGU "Create component"   2022-10-31 PDBE 
QGU "Other modification" 2024-01-16 PDBE 
QGU "Initial release"    2026-07-08 RCSB 
# 
