data_A1ETK
# 
_chem_comp.id                                    A1ETK 
_chem_comp.name                                  "5-[2-fluoranyl-6-oxidanyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)phenyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 F N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-11 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        366.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ETK 
_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        9VRS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ETK C10 C1  C 0 1 N N N N N N -7.636 -5.571  27.797 -3.618 -0.794 1.078  C10 A1ETK 1  
A1ETK N12 N1  N 0 1 N N N N N N -7.519 -3.046  27.745 -5.082 0.531  -0.269 N12 A1ETK 2  
A1ETK C17 C2  C 0 1 Y N N N N N -3.021 -9.562  25.247 2.988  -0.898 0.198  C17 A1ETK 3  
A1ETK C21 C3  C 0 1 Y N N N N N -2.668 -9.778  23.884 3.674  -2.113 0.404  C21 A1ETK 4  
A1ETK C22 C4  C 0 1 N N N N N N -2.435 -11.018 27.346 3.694  1.538  -0.244 C22 A1ETK 5  
A1ETK C24 C5  C 0 1 N N N N N N -1.088 -12.946 26.805 6.143  1.552  -0.741 C24 A1ETK 6  
A1ETK C01 C6  C 0 1 Y N N N N N -3.625 -7.896  27.080 0.941  0.297  0.969  C01 A1ETK 7  
A1ETK C02 C7  C 0 1 Y N N N N N -3.873 -8.434  25.829 1.515  -0.709 0.196  C02 A1ETK 8  
A1ETK C03 C8  C 0 1 Y N N N N N -4.916 -7.947  25.064 0.707  -1.537 -0.580 C03 A1ETK 9  
A1ETK C04 C9  C 0 1 Y N N N N N -5.708 -6.930  25.571 -0.664 -1.360 -0.581 C04 A1ETK 10 
A1ETK C05 C10 C 0 1 Y N N N N N -5.464 -6.397  26.821 -1.237 -0.353 0.193  C05 A1ETK 11 
A1ETK C06 C11 C 0 1 Y N N N N N -4.420 -6.874  27.589 -0.430 0.473  0.967  C06 A1ETK 12 
A1ETK C11 C12 C 0 1 N N N N N N -8.362 -4.081  28.113 -5.003 -0.338 0.749  C11 A1ETK 13 
A1ETK C18 C13 C 0 1 Y N N N N N -2.433 -10.670 25.963 3.923  0.069  0.008  C18 A1ETK 14 
A1ETK C23 C14 C 0 1 N N N N N N -1.758 -12.173 27.759 5.017  2.278  0.001  C23 A1ETK 15 
A1ETK C25 C15 C 0 1 N N N N N N -1.129 -12.546 25.472 6.413  0.201  -0.071 C25 A1ETK 16 
A1ETK F07 F1  F 0 1 N N N N N N -4.184 -6.349  28.831 -0.987 1.445  1.722  F07 A1ETK 17 
A1ETK N09 N2  N 0 1 N N N N N N -6.350 -5.349  27.251 -2.627 -0.172 0.191  N09 A1ETK 18 
A1ETK N19 N3  N 0 1 Y N N N N N -1.804 -11.411 25.102 5.142  -0.513 0.084  N19 A1ETK 19 
A1ETK N20 N4  N 0 1 Y N N N N N -1.945 -10.883 23.840 4.958  -1.875 0.332  N20 A1ETK 20 
A1ETK O08 O1  O 0 1 N N N N N N -6.768 -6.423  24.822 -1.454 -2.167 -1.339 O08 A1ETK 21 
A1ETK O14 O2  O 0 1 N N N N N N -6.181 -3.452  25.636 -3.450 0.238  -2.123 O14 A1ETK 22 
A1ETK O15 O3  O 0 1 N N N N N N -4.918 -3.224  27.760 -3.203 2.145  -0.514 O15 A1ETK 23 
A1ETK O16 O4  O 0 1 N N N N N N -9.437 -3.972  28.624 -5.980 -0.724 1.355  O16 A1ETK 24 
A1ETK S13 S1  S 0 1 N N N N N N -6.135 -3.683  27.085 -3.533 0.798  -0.819 S13 A1ETK 25 
A1ETK H1  H1  H 0 1 N N N N N N -8.249 -6.135  27.079 -3.391 -0.528 2.111  H1  A1ETK 26 
A1ETK H2  H2  H 0 1 N N N N N N -7.546 -6.143  28.732 -3.564 -1.877 0.969  H2  A1ETK 27 
A1ETK H3  H3  H 0 1 N N N N N N -7.713 -2.072  27.858 -5.892 0.931  -0.620 H3  A1ETK 28 
A1ETK H4  H4  H 0 1 N N N N N N -2.940 -9.156  23.044 3.217  -3.075 0.589  H4  A1ETK 29 
A1ETK H5  H5  H 0 1 N N N N N N -1.991 -10.172 27.891 3.374  1.689  -1.275 H5  A1ETK 30 
A1ETK H6  H6  H 0 1 N N N N N N -1.514 -13.959 26.852 5.849  1.390  -1.778 H6  A1ETK 31 
A1ETK H7  H7  H 0 1 N N N N N N -2.803 -8.275  27.669 1.566  0.936  1.574  H7  A1ETK 32 
A1ETK H8  H8  H 0 1 N N N N N N -5.111 -8.354  24.083 1.152  -2.318 -1.181 H8  A1ETK 33 
A1ETK H9  H9  H 0 1 N N N N N N -2.501 -12.827 28.239 4.936  3.300  -0.369 H9  A1ETK 34 
A1ETK H10 H10 H 0 1 N N N N N N -1.579 -13.377 24.908 7.089  -0.386 -0.692 H10 A1ETK 35 
A1ETK H11 H11 H 0 1 N N N N N N -7.204 -5.736  25.313 -1.757 -2.964 -0.881 H11 A1ETK 36 
A1ETK H12 H12 H 0 1 N N N N N N -3.486 -11.136 27.647 2.931  1.914  0.438  H12 A1ETK 37 
A1ETK H13 H13 H 0 1 N N N N N N -0.029 -12.979 27.101 7.048  2.160  -0.711 H13 A1ETK 38 
A1ETK H14 H14 H 0 1 N N N N N N -1.010 -11.859 28.502 5.234  2.291  1.069  H14 A1ETK 39 
A1ETK H15 H15 H 0 1 N N N N N N -0.085 -12.409 25.153 6.864  0.363  0.909  H15 A1ETK 40 
# 
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 
A1ETK N20 C21 DOUB Y N 1  
A1ETK N20 N19 SING Y N 2  
A1ETK C21 C17 SING Y N 3  
A1ETK O08 C04 SING N N 4  
A1ETK C03 C04 DOUB Y N 5  
A1ETK C03 C02 SING Y N 6  
A1ETK N19 C25 SING N N 7  
A1ETK N19 C18 SING Y N 8  
A1ETK C17 C02 SING N N 9  
A1ETK C17 C18 DOUB Y N 10 
A1ETK C25 C24 SING N N 11 
A1ETK C04 C05 SING Y N 12 
A1ETK O14 S13 DOUB N N 13 
A1ETK C02 C01 DOUB Y N 14 
A1ETK C18 C22 SING N N 15 
A1ETK C24 C23 SING N N 16 
A1ETK C05 N09 SING N N 17 
A1ETK C05 C06 DOUB Y N 18 
A1ETK C01 C06 SING Y N 19 
A1ETK S13 N09 SING N N 20 
A1ETK S13 N12 SING N N 21 
A1ETK S13 O15 DOUB N N 22 
A1ETK N09 C10 SING N N 23 
A1ETK C22 C23 SING N N 24 
A1ETK C06 F07 SING N N 25 
A1ETK N12 C11 SING N N 26 
A1ETK C10 C11 SING N N 27 
A1ETK C11 O16 DOUB N N 28 
A1ETK C10 H1  SING N N 29 
A1ETK C10 H2  SING N N 30 
A1ETK N12 H3  SING N N 31 
A1ETK C21 H4  SING N N 32 
A1ETK C22 H5  SING N N 33 
A1ETK C24 H6  SING N N 34 
A1ETK C01 H7  SING N N 35 
A1ETK C03 H8  SING N N 36 
A1ETK C23 H9  SING N N 37 
A1ETK C25 H10 SING N N 38 
A1ETK O08 H11 SING N N 39 
A1ETK C22 H12 SING N N 40 
A1ETK C24 H13 SING N N 41 
A1ETK C23 H14 SING N N 42 
A1ETK C25 H15 SING N N 43 
# 
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 
A1ETK InChI            InChI                1.06  "InChI=1S/C15H15FN4O4S/c16-11-5-9(10-7-17-19-4-2-1-3-12(10)19)6-13(21)15(11)20-8-14(22)18-25(20,23)24/h5-7,21H,1-4,8H2,(H,18,22)" 
A1ETK InChIKey         InChI                1.06  SQZMXWLMZXXUEK-UHFFFAOYSA-N                                                                                                       
A1ETK SMILES_CANONICAL CACTVS               3.385 "Oc1cc(cc(F)c1N2CC(=O)N[S]2(=O)=O)c3cnn4CCCCc34"                                                                                  
A1ETK SMILES           CACTVS               3.385 "Oc1cc(cc(F)c1N2CC(=O)N[S]2(=O)=O)c3cnn4CCCCc34"                                                                                  
A1ETK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1O)N2CC(=O)NS2(=O)=O)F)c3cnn4c3CCCC4"                                                                                  
A1ETK SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1O)N2CC(=O)NS2(=O)=O)F)c3cnn4c3CCCC4"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ETK 
_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        "5-[2-fluoranyl-6-oxidanyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)phenyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-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 
A1ETK "Create component" 2025-07-11 PDBC 
A1ETK "Initial release"  2025-12-17 RCSB 
# 
