data_A1ETL
# 
_chem_comp.id                                    A1ETL 
_chem_comp.name                                  "5-[2-fluoranyl-4-[1-(3-methylbutyl)azetidin-3-yl]-6-oxidanyl-phenyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 F N3 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                        371.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ETL 
_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        9VRR 
_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 
A1ETL C4  C1  C 0 1 Y N N N N N 5.960 6.956  25.366 -1.346 1.736  0.472  C4  A1ETL 1  
A1ETL C5  C2  C 0 1 Y N N N N N 5.633 6.443  26.619 -1.614 0.521  -0.154 C5  A1ETL 2  
A1ETL C6  C3  C 0 1 Y N N N N N 4.575 6.957  27.366 -0.578 -0.202 -0.730 C6  A1ETL 3  
A1ETL C10 C4  C 0 1 N N N N N N 7.753 5.664  27.734 -3.941 0.267  -1.236 C10 A1ETL 4  
A1ETL N12 N1  N 0 1 N N N N N N 7.611 3.114  27.657 -5.201 -1.143 0.225  N12 A1ETL 5  
A1ETL C17 C5  C 0 1 N N N N N N 3.445 9.698  25.026 2.391  2.018  -0.006 C17 A1ETL 6  
A1ETL C20 C6  C 0 1 N N N N N N 3.292 10.298 23.787 3.236  1.674  -1.240 C20 A1ETL 7  
A1ETL C21 C7  C 0 1 N N N N N N 2.109 12.548 23.864 5.118  0.228  -0.739 C21 A1ETL 8  
A1ETL C22 C8  C 0 1 N N N N N N 3.229 13.352 23.189 6.120  -0.146 0.355  C22 A1ETL 9  
A1ETL C24 C9  C 0 1 N N N N N N 2.263 15.678 23.587 7.988  -1.691 0.963  C24 A1ETL 10 
A1ETL C1  C10 C 0 1 Y N N N N N 3.826 7.997  26.858 0.716  0.286  -0.680 C1  A1ETL 11 
A1ETL C11 C11 C 0 1 N N N N N N 8.529 4.203  27.969 -5.218 -0.440 -0.916 C11 A1ETL 12 
A1ETL C18 C12 C 0 1 N N N N N N 2.873 10.835 25.584 3.381  1.093  0.716  C18 A1ETL 13 
A1ETL C2  C13 C 0 1 Y N N N N N 4.150 8.488  25.602 0.980  1.492  -0.058 C2  A1ETL 14 
A1ETL C23 C14 C 0 1 N N N N N N 3.462 14.741 23.793 6.902  -1.390 -0.072 C23 A1ETL 15 
A1ETL C25 C15 C 0 1 N N N N N N 4.760 15.343 23.252 5.948  -2.582 -0.172 C25 A1ETL 16 
A1ETL C3  C16 C 0 1 Y N N N N N 5.218 8.001  24.856 -0.048 2.217  0.517  C3  A1ETL 17 
A1ETL F7  F1  F 0 1 N N N N N N 4.275 6.462  28.607 -0.832 -1.381 -1.338 F7  A1ETL 18 
A1ETL N19 N2  N 0 1 N N N N N N 2.707 11.327 24.375 4.368  1.422  -0.329 N19 A1ETL 19 
A1ETL N9  N3  N 0 1 N N N N N N 6.458 5.371  27.106 -2.925 0.029  -0.202 N9  A1ETL 20 
A1ETL O14 O1  O 0 1 N N N N N N 4.938 3.185  27.715 -3.048 -2.227 0.845  O14 A1ETL 21 
A1ETL O15 O2  O 0 1 N N N N N N 6.164 3.496  25.378 -3.853 -0.210 2.096  O15 A1ETL 22 
A1ETL O16 O3  O 0 1 N N N N N N 9.684 4.101  28.743 -6.194 -0.384 -1.634 O16 A1ETL 23 
A1ETL O8  O4  O 0 1 N N N N N N 7.034 6.440  24.619 -2.358 2.451  1.033  O8  A1ETL 24 
A1ETL S13 S1  S 0 1 N N N N N N 6.261 3.742  26.980 -3.690 -0.961 0.901  S13 A1ETL 25 
A1ETL H1  H1  H 0 1 N N N N N N 8.354 6.309  27.076 -3.565 -0.090 -2.195 H1  A1ETL 26 
A1ETL H2  H2  H 0 1 N N N N N N 7.598 6.168  28.699 -4.134 1.338  -1.306 H2  A1ETL 27 
A1ETL H3  H3  H 0 1 N N N N N N 7.779 2.143  27.829 -5.934 -1.661 0.591  H3  A1ETL 28 
A1ETL H4  H4  H 0 1 N N N N N N 2.481 9.173  24.958 2.450  3.062  0.302  H4  A1ETL 29 
A1ETL H5  H5  H 0 1 N N N N N N 2.642 9.744  23.094 2.895  0.782  -1.765 H5  A1ETL 30 
A1ETL H6  H6  H 0 1 N N N N N N 4.239 10.544 23.284 3.396  2.522  -1.907 H6  A1ETL 31 
A1ETL H7  H7  H 0 1 N N N N N N 1.673 13.129 24.690 5.653  0.435  -1.666 H7  A1ETL 32 
A1ETL H8  H8  H 0 1 N N N N N N 1.325 12.306 23.132 4.426  -0.600 -0.896 H8  A1ETL 33 
A1ETL H9  H9  H 0 1 N N N N N N 2.971 13.477 22.127 6.812  0.682  0.512  H9  A1ETL 34 
A1ETL H10 H10 H 0 1 N N N N N N 4.164 12.778 23.274 5.586  -0.353 1.282  H10 A1ETL 35 
A1ETL H11 H11 H 0 1 N N N N N N 2.481 16.658 24.037 7.525  -1.868 1.934  H11 A1ETL 36 
A1ETL H12 H12 H 0 1 N N N N N N 2.076 15.803 22.510 8.544  -2.577 0.658  H12 A1ETL 37 
A1ETL H13 H13 H 0 1 N N N N N N 1.373 15.245 24.066 8.667  -0.841 1.033  H13 A1ETL 38 
A1ETL H14 H14 H 0 1 N N N N N N 3.008 8.418  27.423 1.522  -0.276 -1.128 H14 A1ETL 39 
A1ETL H15 H15 H 0 1 N N N N N N 3.556 11.419 26.219 3.663  1.448  1.707  H15 A1ETL 40 
A1ETL H16 H16 H 0 1 N N N N N N 1.935 10.648 26.128 3.077  0.046  0.714  H16 A1ETL 41 
A1ETL H17 H17 H 0 1 N N N N N N 3.590 14.608 24.877 7.364  -1.213 -1.043 H17 A1ETL 42 
A1ETL H18 H18 H 0 1 N N N N N N 4.915 16.339 23.693 5.485  -2.759 0.799  H18 A1ETL 43 
A1ETL H19 H19 H 0 1 N N N N N N 5.605 14.690 23.516 5.174  -2.368 -0.909 H19 A1ETL 44 
A1ETL H20 H20 H 0 1 N N N N N N 4.694 15.433 22.158 6.504  -3.468 -0.476 H20 A1ETL 45 
A1ETL H21 H21 H 0 1 N N N N N N 5.462 8.432  23.896 0.162  3.159  1.002  H21 A1ETL 46 
A1ETL H23 H23 H 0 1 N N N N N N 7.443 5.730  25.100 -2.525 2.235  1.961  H23 A1ETL 47 
# 
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 
A1ETL C22 C23 SING N N 1  
A1ETL C22 C21 SING N N 2  
A1ETL C25 C23 SING N N 3  
A1ETL C24 C23 SING N N 4  
A1ETL C20 N19 SING N N 5  
A1ETL C20 C17 SING N N 6  
A1ETL C21 N19 SING N N 7  
A1ETL N19 C18 SING N N 8  
A1ETL O8  C4  SING N N 9  
A1ETL C3  C4  DOUB Y N 10 
A1ETL C3  C2  SING Y N 11 
A1ETL C17 C18 SING N N 12 
A1ETL C17 C2  SING N N 13 
A1ETL C4  C5  SING Y N 14 
A1ETL O15 S13 DOUB N N 15 
A1ETL C2  C1  DOUB Y N 16 
A1ETL C5  N9  SING N N 17 
A1ETL C5  C6  DOUB Y N 18 
A1ETL C1  C6  SING Y N 19 
A1ETL S13 N9  SING N N 20 
A1ETL S13 N12 SING N N 21 
A1ETL S13 O14 DOUB N N 22 
A1ETL N9  C10 SING N N 23 
A1ETL C6  F7  SING N N 24 
A1ETL N12 C11 SING N N 25 
A1ETL C10 C11 SING N N 26 
A1ETL C11 O16 DOUB N N 27 
A1ETL C10 H1  SING N N 28 
A1ETL C10 H2  SING N N 29 
A1ETL N12 H3  SING N N 30 
A1ETL C17 H4  SING N N 31 
A1ETL C20 H5  SING N N 32 
A1ETL C20 H6  SING N N 33 
A1ETL C21 H7  SING N N 34 
A1ETL C21 H8  SING N N 35 
A1ETL C22 H9  SING N N 36 
A1ETL C22 H10 SING N N 37 
A1ETL C24 H11 SING N N 38 
A1ETL C24 H12 SING N N 39 
A1ETL C24 H13 SING N N 40 
A1ETL C1  H14 SING N N 41 
A1ETL C18 H15 SING N N 42 
A1ETL C18 H16 SING N N 43 
A1ETL C23 H17 SING N N 44 
A1ETL C25 H18 SING N N 45 
A1ETL C25 H19 SING N N 46 
A1ETL C25 H20 SING N N 47 
A1ETL C3  H21 SING N N 48 
A1ETL O8  H23 SING N N 49 
# 
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 
A1ETL InChI            InChI                1.06  "InChI=1S/C16H22FN3O4S/c1-10(2)3-4-19-7-12(8-19)11-5-13(17)16(14(21)6-11)20-9-15(22)18-25(20,23)24/h5-6,10,12,21H,3-4,7-9H2,1-2H3,(H,18,22)" 
A1ETL InChIKey         InChI                1.06  DCGHMVNIHXCUSH-UHFFFAOYSA-N                                                                                                                  
A1ETL SMILES_CANONICAL CACTVS               3.385 "CC(C)CCN1CC(C1)c2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2"                                                                                         
A1ETL SMILES           CACTVS               3.385 "CC(C)CCN1CC(C1)c2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2"                                                                                         
A1ETL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CCN1CC(C1)c2cc(c(c(c2)F)N3CC(=O)NS3(=O)=O)O"                                                                                           
A1ETL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CCN1CC(C1)c2cc(c(c(c2)F)N3CC(=O)NS3(=O)=O)O"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1ETL 
_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-4-[1-(3-methylbutyl)azetidin-3-yl]-6-oxidanyl-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 
A1ETL "Create component" 2025-07-11 PDBC 
A1ETL "Initial release"  2025-12-17 RCSB 
# 
