data_A1EQR
# 
_chem_comp.id                                    A1EQR 
_chem_comp.name                                  "~{N}-cycloheptyl-4-[3-fluoranyl-5-oxidanyl-4-[1,1,4-tris(oxidanylidene)-1,2,5-thiadiazolidin-2-yl]phenyl]-1~{H}-imidazole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 F N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-22 
_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                        451.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQR 
_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        9UZT 
_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 
A1EQR C15 C1  C 0 1 Y N N N N N 38.347 -25.496 -7.878  -0.603 1.087  -0.199 C15 A1EQR 1  
A1EQR C17 C2  C 0 1 Y N N N N N 39.026 -23.199 -6.918  1.177  2.900  -0.205 C17 A1EQR 2  
A1EQR C20 C3  C 0 1 N N N N N N 36.953 -22.660 -3.930  4.360  1.174  -0.166 C20 A1EQR 3  
A1EQR C22 C4  C 0 1 N N N N N N 35.194 -23.207 -2.089  6.046  -0.585 -0.138 C22 A1EQR 4  
A1EQR C24 C5  C 0 1 N N N N N N 33.061 -24.507 -1.394  8.040  -0.259 1.388  C24 A1EQR 5  
A1EQR C26 C6  C 0 1 N N N N N N 33.951 -22.986 0.475   8.510  -2.313 -0.017 C26 A1EQR 6  
A1EQR C28 C7  C 0 1 N N N N N N 35.798 -24.036 -0.926  6.146  -2.002 -0.738 C28 A1EQR 7  
A1EQR C02 C8  C 0 1 Y N N N N N 39.584 -26.753 -9.501  -2.967 1.520  -0.231 C02 A1EQR 8  
A1EQR C03 C9  C 0 1 Y N N N N N 38.506 -27.592 -9.664  -3.216 0.153  -0.220 C03 A1EQR 9  
A1EQR C05 C10 C 0 1 N N N N N N 39.100 -29.864 -10.370 -5.373 -0.634 -1.394 C05 A1EQR 10 
A1EQR C06 C11 C 0 1 N N N N N N 39.200 -30.743 -11.841 -6.726 -1.112 -0.977 C06 A1EQR 11 
A1EQR C12 C12 C 0 1 Y N N N N N 37.334 -27.394 -8.934  -2.155 -0.749 -0.193 C12 A1EQR 12 
A1EQR C14 C13 C 0 1 Y N N N N N 37.259 -26.342 -8.039  -0.852 -0.284 -0.188 C14 A1EQR 13 
A1EQR C16 C14 C 0 1 Y N N N N N 38.277 -24.345 -6.896  0.794  1.588  -0.194 C16 A1EQR 14 
A1EQR C19 C15 C 0 1 Y N N N N N 37.705 -23.122 -5.225  2.954  1.620  -0.180 C19 A1EQR 15 
A1EQR C23 C16 C 0 1 N N N N N N 33.674 -23.458 -2.338  6.548  -0.629 1.280  C23 A1EQR 16 
A1EQR C25 C17 C 0 1 N N N N N N 32.916 -24.020 0.052   8.894  -0.886 0.269  C25 A1EQR 17 
A1EQR C27 C18 C 0 1 N N N N N N 35.380 -23.525 0.465   7.495  -2.325 -1.178 C27 A1EQR 18 
A1EQR C31 C19 C 0 1 Y N N N N N 39.513 -25.698 -8.604  -1.666 1.987  -0.221 C31 A1EQR 19 
A1EQR F01 F1  F 0 1 N N N N N N 40.713 -26.964 -10.219 -3.997 2.394  -0.257 F01 A1EQR 20 
A1EQR N04 N1  N 0 1 N N N N N N 38.612 -28.729 -10.635 -4.535 -0.318 -0.229 N04 A1EQR 21 
A1EQR N07 N2  N 0 1 N N N N N N 38.527 -29.842 -12.963 -6.920 -1.163 0.349  N07 A1EQR 22 
A1EQR N18 N3  N 0 1 Y N N N N N 38.663 -22.465 -5.894  2.529  2.919  -0.195 N18 A1EQR 23 
A1EQR N21 N4  N 0 1 N N N N N N 35.952 -23.591 -3.345  4.649  -0.142 -0.152 N21 A1EQR 24 
A1EQR N30 N5  N 0 1 Y N N N N N 37.475 -24.289 -5.853  1.900  0.834  -0.180 N30 A1EQR 25 
A1EQR O09 O1  O 0 1 N N N N N N 38.827 -27.537 -12.938 -5.801 0.589  1.715  O09 A1EQR 26 
A1EQR O10 O2  O 0 1 N N N N N N 36.633 -28.633 -12.357 -4.956 -1.773 1.747  O10 A1EQR 27 
A1EQR O11 O3  O 0 1 N N N N N N 39.690 -31.837 -11.983 -7.582 -1.429 -1.775 O11 A1EQR 28 
A1EQR O13 O4  O 0 1 N N N N N N 36.254 -28.249 -9.109  -2.400 -2.087 -0.181 O13 A1EQR 29 
A1EQR O29 O5  O 0 1 N N N N N N 37.170 -21.616 -3.438  5.258  1.994  -0.168 O29 A1EQR 30 
A1EQR S08 S1  S 0 1 N N N N N N 38.100 -28.664 -12.334 -5.515 -0.650 1.080  S08 A1EQR 31 
A1EQR H1  H1  H 0 1 N N N N N N 39.780 -22.945 -7.648  0.523  3.760  -0.221 H1  A1EQR 32 
A1EQR H2  H2  H 0 1 N N N N N N 35.348 -22.138 -1.882  6.657  0.104  -0.722 H2  A1EQR 33 
A1EQR H3  H3  H 0 1 N N N N N N 32.064 -24.775 -1.773  8.138  0.825  1.339  H3  A1EQR 34 
A1EQR H4  H4  H 0 1 N N N N N N 33.706 -25.398 -1.398  8.418  -0.601 2.351  H4  A1EQR 35 
A1EQR H5  H5  H 0 1 N N N N N N 33.895 -22.132 -0.216  9.397  -2.880 -0.300 H5  A1EQR 36 
A1EQR H6  H6  H 0 1 N N N N N N 33.712 -22.649 1.494   8.057  -2.755 0.870  H6  A1EQR 37 
A1EQR H7  H7  H 0 1 N N N N N N 35.464 -25.079 -1.030  5.838  -2.727 0.016  H7  A1EQR 38 
A1EQR H8  H8  H 0 1 N N N N N N 36.895 -23.993 -0.999  5.470  -2.074 -1.590 H8  A1EQR 39 
A1EQR H9  H9  H 0 1 N N N N N N 40.103 -29.748 -9.933  -4.886 -1.410 -1.984 H9  A1EQR 40 
A1EQR H10 H10 H 0 1 N N N N N N 38.450 -30.395 -9.659  -5.485 0.261  -2.006 H10 A1EQR 41 
A1EQR H13 H13 H 0 1 N N N N N N 36.357 -26.180 -7.468  -0.029 -0.983 -0.176 H13 A1EQR 42 
A1EQR H14 H14 H 0 1 N N N N N N 33.137 -22.508 -2.198  5.967  0.070  1.882  H14 A1EQR 43 
A1EQR H15 H15 H 0 1 N N N N N N 33.544 -23.804 -3.374  6.405  -1.635 1.674  H15 A1EQR 44 
A1EQR H16 H16 H 0 1 N N N N N N 31.917 -23.573 0.166   8.769  -0.299 -0.641 H16 A1EQR 45 
A1EQR H17 H17 H 0 1 N N N N N N 33.007 -24.890 0.719   9.942  -0.855 0.565  H17 A1EQR 46 
A1EQR H18 H18 H 0 1 N N N N N N 36.065 -22.719 0.767   7.806  -1.596 -1.926 H18 A1EQR 47 
A1EQR H19 H19 H 0 1 N N N N N N 35.451 -24.355 1.183   7.491  -3.315 -1.633 H19 A1EQR 48 
A1EQR H20 H20 H 0 1 N N N N N N 40.358 -25.039 -8.471  -1.474 3.050  -0.230 H20 A1EQR 49 
A1EQR H21 H21 H 0 1 N N N N N N 38.427 -30.071 -13.931 -7.731 -1.446 0.799  H21 A1EQR 50 
A1EQR H22 H22 H 0 1 N N N N N N 39.037 -21.569 -5.653  3.093  3.708  -0.199 H22 A1EQR 51 
A1EQR H23 H23 H 0 1 N N N N N N 35.778 -24.474 -3.782  3.933  -0.796 -0.150 H23 A1EQR 52 
A1EQR H25 H25 H 0 1 N N N N N N 35.541 -27.979 -8.543  -2.457 -2.484 -1.061 H25 A1EQR 53 
# 
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 
A1EQR C15 C14 DOUB Y N 1  
A1EQR C15 C16 SING N N 2  
A1EQR C15 C31 SING Y N 3  
A1EQR C17 C16 DOUB Y N 4  
A1EQR C17 N18 SING Y N 5  
A1EQR C20 C19 SING N N 6  
A1EQR C20 N21 SING N N 7  
A1EQR C20 O29 DOUB N N 8  
A1EQR C22 C28 SING N N 9  
A1EQR C22 C23 SING N N 10 
A1EQR C22 N21 SING N N 11 
A1EQR C24 C23 SING N N 12 
A1EQR C24 C25 SING N N 13 
A1EQR C26 C25 SING N N 14 
A1EQR C26 C27 SING N N 15 
A1EQR C28 C27 SING N N 16 
A1EQR C02 C03 SING Y N 17 
A1EQR C02 C31 DOUB Y N 18 
A1EQR C02 F01 SING N N 19 
A1EQR C03 C12 DOUB Y N 20 
A1EQR C03 N04 SING N N 21 
A1EQR C05 N04 SING N N 22 
A1EQR C06 N07 SING N N 23 
A1EQR C06 O11 DOUB N N 24 
A1EQR C12 C14 SING Y N 25 
A1EQR C12 O13 SING N N 26 
A1EQR C16 N30 SING Y N 27 
A1EQR C19 N18 SING Y N 28 
A1EQR C19 N30 DOUB Y N 29 
A1EQR N04 S08 SING N N 30 
A1EQR N07 S08 SING N N 31 
A1EQR O09 S08 DOUB N N 32 
A1EQR O10 S08 DOUB N N 33 
A1EQR C17 H1  SING N N 34 
A1EQR C22 H2  SING N N 35 
A1EQR C24 H3  SING N N 36 
A1EQR C24 H4  SING N N 37 
A1EQR C26 H5  SING N N 38 
A1EQR C26 H6  SING N N 39 
A1EQR C28 H7  SING N N 40 
A1EQR C28 H8  SING N N 41 
A1EQR C05 H9  SING N N 42 
A1EQR C05 H10 SING N N 43 
A1EQR C14 H13 SING N N 44 
A1EQR C23 H14 SING N N 45 
A1EQR C23 H15 SING N N 46 
A1EQR C25 H16 SING N N 47 
A1EQR C25 H17 SING N N 48 
A1EQR C27 H18 SING N N 49 
A1EQR C27 H19 SING N N 50 
A1EQR C31 H20 SING N N 51 
A1EQR N07 H21 SING N N 52 
A1EQR N18 H22 SING N N 53 
A1EQR N21 H23 SING N N 54 
A1EQR O13 H25 SING N N 55 
A1EQR C05 C06 SING N N 56 
# 
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 
A1EQR InChI            InChI                1.06  "InChI=1S/C19H22FN5O5S/c20-13-7-11(8-15(26)17(13)25-10-16(27)24-31(25,29)30)14-9-21-18(23-14)19(28)22-12-5-3-1-2-4-6-12/h7-9,12,26H,1-6,10H2,(H,21,23)(H,22,28)(H,24,27)" 
A1EQR InChIKey         InChI                1.06  RYAIQNKSHNFQJM-UHFFFAOYSA-N                                                                                                                                               
A1EQR SMILES_CANONICAL CACTVS               3.385 "Oc1cc(cc(F)c1N2CC(=O)N[S]2(=O)=O)c3c[nH]c(n3)C(=O)NC4CCCCCC4"                                                                                                            
A1EQR SMILES           CACTVS               3.385 "Oc1cc(cc(F)c1N2CC(=O)N[S]2(=O)=O)c3c[nH]c(n3)C(=O)NC4CCCCCC4"                                                                                                            
A1EQR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1O)N2CC(=O)NS2(=O)=O)F)c3c[nH]c(n3)C(=O)NC4CCCCCC4"                                                                                                            
A1EQR SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1O)N2CC(=O)NS2(=O)=O)F)c3c[nH]c(n3)C(=O)NC4CCCCCC4"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EQR 
_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        "~{N}-cycloheptyl-4-[3-fluoranyl-5-oxidanyl-4-[1,1,4-tris(oxidanylidene)-1,2,5-thiadiazolidin-2-yl]phenyl]-1~{H}-imidazole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EQR "Create component" 2025-05-22 PDBC 
A1EQR "Initial release"  2025-12-17 RCSB 
# 
