data_A1BXA
# 
_chem_comp.id                                    A1BXA 
_chem_comp.name                                  "4-{[5-amino-1-(3-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}benzoyl)-1H-1,2,4-triazol-3-yl]amino}benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 F N6 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-18 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        458.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXA 
_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        9ND5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BXA N1  N1  N 0 1 N N N N N N -1.158 -6.886  3.261  -1.053 0.496  -0.568 N1  A1BXA 1  
A1BXA N3  N2  N 0 1 Y N N N N N -2.220 -5.795  0.184  1.296  -2.114 -0.110 N3  A1BXA 2  
A1BXA C4  C1  C 0 1 Y N N N N N -1.909 -7.865  3.945  -2.438 0.503  -0.383 C4  A1BXA 3  
A1BXA C5  C2  C 0 1 Y N N N N N -1.364 -6.325  2.036  -0.328 -0.673 -0.349 C5  A1BXA 4  
A1BXA C6  C3  C 0 1 N N N N N N -3.134 -5.744  -0.871 2.528  -2.656 -0.042 C6  A1BXA 5  
A1BXA C7  C4  C 0 1 Y N N N N N -4.243 -6.731  -0.963 3.721  -1.795 -0.163 C7  A1BXA 6  
A1BXA C8  C5  C 0 1 Y N N N N N -4.153 -8.057  -0.560 4.996  -2.332 0.028  C8  A1BXA 7  
A1BXA C10 C6  C 0 1 Y N N N N N -6.419 -8.461  -1.243 5.967  -0.183 -0.389 C10 A1BXA 8  
A1BXA C13 C7  C 0 1 Y N N N N N -1.000 -5.187  0.314  0.108  -2.756 0.081  C13 A1BXA 9  
A1BXA C15 C8  C 0 1 Y N N N N N -3.643 -9.518  4.051  -4.596 1.420  -0.887 C15 A1BXA 10 
A1BXA C1  C9  C 0 1 Y N N N N N -3.336 -9.749  5.381  -5.181 0.518  -0.018 C1  A1BXA 11 
A1BXA C11 C10 C 0 1 Y N N N N N -6.488 -7.147  -1.653 4.704  0.359  -0.587 C11 A1BXA 12 
A1BXA C12 C11 C 0 1 Y N N N N N -5.434 -6.287  -1.526 3.580  -0.441 -0.475 C12 A1BXA 13 
A1BXA C14 C12 C 0 1 Y N N N N N -2.927 -8.583  3.338  -3.228 1.416  -1.072 C14 A1BXA 14 
A1BXA C2  C13 C 0 1 Y N N N N N -2.322 -9.039  5.997  -4.399 -0.395 0.665  C2  A1BXA 15 
A1BXA C3  C14 C 0 1 Y N N N N N -1.611 -8.107  5.277  -3.030 -0.405 0.486  C3  A1BXA 16 
A1BXA C9  C15 C 0 1 Y N N N N N -5.237 -8.904  -0.690 6.109  -1.525 -0.086 C9  A1BXA 17 
A1BXA N2  N3  N 0 1 Y N N N N N -2.451 -6.529  1.325  0.979  -0.774 -0.384 N2  A1BXA 18 
A1BXA N4  N4  N 0 1 N N N N N N -0.451 -4.394  -0.601 -0.056 -4.093 0.377  N4  A1BXA 19 
A1BXA N5  N5  N 0 1 Y N N N N N -0.463 -5.530  1.486  -0.854 -1.872 -0.067 N5  A1BXA 20 
A1BXA N6  N6  N 0 1 N N N N N N -5.410 -10.184 7.094  -7.583 -0.497 -0.900 N6  A1BXA 21 
A1BXA O1  O1  O 0 1 N N N N N N -3.373 -11.510 7.264  -7.163 -0.056 1.492  O1  A1BXA 22 
A1BXA O2  O2  O 0 1 N N N N N N -7.647 -6.666  -2.196 4.571  1.678  -0.890 O2  A1BXA 23 
A1BXA O3  O3  O 0 1 N N N N N N -8.642 -8.357  -3.623 4.307  3.987  -0.559 O3  A1BXA 24 
A1BXA O4  O4  O 0 1 N N N N N N -6.942 -6.956  -4.548 4.525  1.339  1.433  O4  A1BXA 25 
A1BXA O5  O5  O 0 1 N N N N N N -2.998 -4.900  -1.722 2.656  -3.854 0.119  O5  A1BXA 26 
A1BXA O6  O6  O 0 1 N N N N N N -4.884 -11.804 5.347  -7.369 1.837  -0.126 O6  A1BXA 27 
A1BXA S1  S1  S 0 1 N N N N N N -4.253 -10.949 6.295  -6.927 0.532  0.220  S1  A1BXA 28 
A1BXA S2  S2  S 0 1 N N N N N N -8.058 -7.075  -3.689 4.416  2.663  0.437  S2  A1BXA 29 
A1BXA H1  H1  H 0 1 N N N N N N -0.352 -6.553  3.749  -0.598 1.303  -0.853 H1  A1BXA 30 
A1BXA H2  H2  H 0 1 N N N N N N -3.229 -8.429  -0.142 5.111  -3.380 0.265  H2  A1BXA 31 
A1BXA H3  H3  H 0 1 N N N N N N -7.265 -9.123  -1.352 6.841  0.444  -0.478 H3  A1BXA 32 
A1BXA H4  H4  H 0 1 N N N N N N -4.441 -10.069 3.575  -5.210 2.132  -1.419 H4  A1BXA 33 
A1BXA H5  H5  H 0 1 N N N N N N -5.526 -5.265  -1.862 2.598  -0.021 -0.629 H5  A1BXA 34 
A1BXA H6  H6  H 0 1 N N N N N N -3.160 -8.408  2.298  -2.772 2.121  -1.750 H6  A1BXA 35 
A1BXA H7  H7  H 0 1 N N N N N N -2.090 -9.215  7.037  -4.859 -1.099 1.344  H7  A1BXA 36 
A1BXA H8  H8  H 0 1 N N N N N N -0.813 -7.558  5.754  -2.420 -1.119 1.019  H8  A1BXA 37 
A1BXA H9  H9  H 0 1 N N N N N N -5.157 -9.927  -0.354 7.094  -1.941 0.067  H9  A1BXA 38 
A1BXA H10 H10 H 0 1 N N N N N N 0.443  -4.083  -0.280 0.720  -4.668 0.467  H10 A1BXA 39 
A1BXA H11 H11 H 0 1 N N N N N N -0.340 -4.899  -1.457 -0.947 -4.458 0.495  H11 A1BXA 40 
A1BXA H12 H12 H 0 1 N N N N N N -5.000 -9.573  7.771  -8.406 -0.970 -0.700 H12 A1BXA 41 
A1BXA H13 H13 H 0 1 N N N N N N -5.961 -9.650  6.453  -7.144 -0.626 -1.755 H13 A1BXA 42 
A1BXA H14 H14 H 0 1 N N N N N N -9.380 -8.339  -3.025 4.199  4.825  -0.088 H14 A1BXA 43 
A1BXA H15 H15 H 0 1 N N N N N N -6.619 -6.063  -4.527 5.352  0.846  1.343  H15 A1BXA 44 
A1BXA F1  F1  F 0 1 N Y N N N N -9.164 -6.016  -4.188 2.956  2.990  1.031  F1  A1BXA 45 
# 
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 
A1BXA O4  S2  SING N N 1  
A1BXA S2  O3  SING N N 2  
A1BXA S2  O2  SING N N 3  
A1BXA O2  C11 SING N N 4  
A1BXA O5  C6  DOUB N N 5  
A1BXA C11 C12 DOUB Y N 6  
A1BXA C11 C10 SING Y N 7  
A1BXA C12 C7  SING Y N 8  
A1BXA C10 C9  DOUB Y N 9  
A1BXA C7  C6  SING N N 10 
A1BXA C7  C8  DOUB Y N 11 
A1BXA C6  N3  SING N N 12 
A1BXA C9  C8  SING Y N 13 
A1BXA N4  C13 SING N N 14 
A1BXA N3  C13 SING Y N 15 
A1BXA N3  N2  SING Y N 16 
A1BXA C13 N5  DOUB Y N 17 
A1BXA N2  C5  DOUB Y N 18 
A1BXA N5  C5  SING Y N 19 
A1BXA C5  N1  SING N N 20 
A1BXA N1  C4  SING N N 21 
A1BXA C14 C4  DOUB Y N 22 
A1BXA C14 C15 SING Y N 23 
A1BXA C4  C3  SING Y N 24 
A1BXA C15 C1  DOUB Y N 25 
A1BXA C3  C2  DOUB Y N 26 
A1BXA O6  S1  DOUB N N 27 
A1BXA C1  C2  SING Y N 28 
A1BXA C1  S1  SING N N 29 
A1BXA S1  N6  SING N N 30 
A1BXA S1  O1  DOUB N N 31 
A1BXA N1  H1  SING N N 32 
A1BXA C8  H2  SING N N 33 
A1BXA C10 H3  SING N N 34 
A1BXA C15 H4  SING N N 35 
A1BXA C12 H5  SING N N 36 
A1BXA C14 H6  SING N N 37 
A1BXA C2  H7  SING N N 38 
A1BXA C3  H8  SING N N 39 
A1BXA C9  H9  SING N N 40 
A1BXA N4  H10 SING N N 41 
A1BXA N4  H11 SING N N 42 
A1BXA N6  H12 SING N N 43 
A1BXA N6  H13 SING N N 44 
A1BXA O3  H14 SING N N 45 
A1BXA O4  H15 SING N N 46 
A1BXA S2  F1  SING N N 47 
# 
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 
A1BXA SMILES           ACDLabs              14.52   "O=C(c1cccc(OS(F)(O)O)c1)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N"                                                                                                     
A1BXA InChI            InChI                1.06    "InChI=1S/C15H15FN6O6S2/c16-30(26,27)28-11-3-1-2-9(8-11)13(23)22-14(17)20-15(21-22)19-10-4-6-12(7-5-10)29(18,24)25/h1-8,26-27H,(H2,18,24,25)(H3,17,19,20,21)" 
A1BXA InChIKey         InChI                1.06    VNMSMWQDKZDYKK-UHFFFAOYSA-N                                                                                                                                   
A1BXA SMILES_CANONICAL CACTVS               3.385   "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3cccc(O[S](O)(O)F)c3"                                                                                                 
A1BXA SMILES           CACTVS               3.385   "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3cccc(O[S](O)(O)F)c3"                                                                                                 
A1BXA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)OS(O)(O)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N"                                                                                                 
A1BXA SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)OS(O)(O)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N"                                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BXA "SYSTEMATIC NAME" ACDLabs              14.52   "4-{[5-amino-1-(3-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}benzoyl)-1H-1,2,4-triazol-3-yl]amino}benzene-1-sulfonamide"    
A1BXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[5-azanyl-1-[3-[fluoranyl-bis(oxidanyl)-$l^{4}-sulfanyl]oxyphenyl]carbonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXA "Create component" 2025-02-18 RCSB 
A1BXA "Modify PCM"       2025-10-29 RCSB 
A1BXA "Initial release"  2025-11-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BXA 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
