data_A1ATW
# 
_chem_comp.id                                    A1ATW 
_chem_comp.name                                  "N-(1-{3,5-difluoro-4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}-1H-1,2,4-triazol-3-yl)methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 F3 N4 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-31 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        480.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATW 
_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        9C1V 
_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 
A1ATW C12 C1  C 0 1 Y N N N N N -3.189 -9.852  -48.419 2.209   -1.200 -0.481 C12 A1ATW 1  
A1ATW C11 C2  C 0 1 Y N N N N N -1.977 -9.249  -48.749 2.766   0.069  -0.566 C11 A1ATW 2  
A1ATW C22 C3  C 0 1 Y N N N N N -4.907 -16.511 -52.400 -5.509  -0.557 1.464  C22 A1ATW 3  
A1ATW C16 C4  C 0 1 Y N N N N N -1.096 -9.933  -49.589 1.952   1.168  -0.806 C16 A1ATW 4  
A1ATW C18 C5  C 0 1 N N N N N N -2.975 -13.203 -50.257 -1.451  -0.456 -1.051 C18 A1ATW 5  
A1ATW C20 C6  C 0 1 Y N N N N N -4.329 -14.190 -52.026 -3.447  -0.498 0.242  C20 A1ATW 6  
A1ATW C21 C7  C 0 1 Y N N N N N -4.585 -15.467 -51.536 -4.135  -0.411 1.443  C21 A1ATW 7  
A1ATW C01 C8  C 0 1 N N N N N N -1.008 -2.399  -50.046 8.371   0.771  2.215  C01 A1ATW 8  
A1ATW C06 C9  C 0 1 Y N N N N N -0.795 -5.899  -48.265 6.266   -0.172 -0.088 C06 A1ATW 9  
A1ATW C09 C10 C 0 1 Y N N N N N -2.063 -7.294  -47.156 4.828   1.401  -0.467 C09 A1ATW 10 
A1ATW C13 C11 C 0 1 Y N N N N N -3.510 -11.114 -48.905 0.845   -1.368 -0.640 C13 A1ATW 11 
A1ATW C14 C12 C 0 1 Y N N N N N -2.622 -11.802 -49.732 0.034   -0.271 -0.878 C14 A1ATW 12 
A1ATW C15 C13 C 0 1 Y N N N N N -1.410 -11.201 -50.070 0.587   0.996  -0.959 C15 A1ATW 13 
A1ATW C23 C14 C 0 1 Y N N N N N -4.969 -16.297 -53.766 -6.199  -0.796 0.285  C23 A1ATW 14 
A1ATW C24 C15 C 0 1 Y N N N N N -4.728 -15.028 -54.250 -5.510  -0.889 -0.915 C24 A1ATW 15 
A1ATW C25 C16 C 0 1 Y N N N N N -4.417 -13.986 -53.393 -4.136  -0.743 -0.937 C25 A1ATW 16 
A1ATW F17 F1  F 0 1 N N N N N N -0.517 -11.843 -50.881 -0.205  2.065  -1.192 F17 A1ATW 17 
A1ATW F36 F2  F 0 1 N N N N N N -4.702 -11.671 -48.538 0.303   -2.603 -0.562 F36 A1ATW 18 
A1ATW N05 N1  N 0 1 N N N N N N -0.003 -4.747  -48.719 7.484   -0.807 0.152  N05 A1ATW 19 
A1ATW N07 N2  N 0 1 Y N N N N N -0.879 -7.032  -48.938 5.097   -0.765 -0.164 N07 A1ATW 20 
A1ATW N08 N3  N 0 1 Y N N N N N -1.651 -7.899  -48.259 4.148   0.240  -0.410 N08 A1ATW 21 
A1ATW N10 N4  N 0 1 Y N N N N N -1.535 -6.055  -47.138 6.096   1.142  -0.273 N10 A1ATW 22 
A1ATW O03 O1  O 0 1 N N N N N N 0.800  -2.327  -48.064 8.881   1.114  -0.382 O03 A1ATW 23 
A1ATW O04 O2  O 0 1 N N N N N N -1.241 -2.855  -47.298 9.849   -0.877 0.725  O04 A1ATW 24 
A1ATW O19 O3  O 0 1 N N N N N N -4.013 -13.083 -51.191 -2.095  -0.354 0.221  O19 A1ATW 25 
A1ATW O26 O4  O 0 1 N N N N N N -5.306 -17.303 -54.698 -7.551  -0.940 0.306  O26 A1ATW 26 
A1ATW O28 O5  O 0 1 N N N N N N -3.187 -18.854 -54.262 -9.820  -0.343 0.224  O28 A1ATW 27 
A1ATW O29 O6  O 0 1 N N N N N N -4.431 -19.241 -56.194 -9.218  1.904  -0.089 O29 A1ATW 28 
A1ATW S02 S1  S 0 1 N N N N N N -0.384 -3.087  -48.476 8.809   0.083  0.595  S02 A1ATW 29 
A1ATW S27 S2  S 0 1 N N N N N N -4.630 -18.829 -54.744 -8.384  0.482  0.108  S27 A1ATW 30 
A1ATW H1  H1  H 0 1 N N N N N N -3.887 -9.333  -47.778 2.841   -2.056 -0.295 H1  A1ATW 31 
A1ATW H2  H2  H 0 1 N N N N N N -5.110 -17.494 -52.001 -6.044  -0.489 2.399  H2  A1ATW 32 
A1ATW H3  H3  H 0 1 N N N N N N -0.160 -9.473  -49.869 2.383   2.155  -0.872 H3  A1ATW 33 
A1ATW H4  H4  H 0 1 N N N N N N -3.300 -13.841 -49.422 -1.838  0.316  -1.717 H4  A1ATW 34 
A1ATW H5  H5  H 0 1 N N N N N N -2.093 -13.651 -50.739 -1.648  -1.438 -1.480 H5  A1ATW 35 
A1ATW H6  H6  H 0 1 N N N N N N -4.533 -15.651 -50.473 -3.597  -0.229 2.361  H6  A1ATW 36 
A1ATW H7  H7  H 0 1 N N N N N N -1.257 -1.336  -49.908 8.175   -0.042 2.914  H7  A1ATW 37 
A1ATW H8  H8  H 0 1 N N N N N N -0.235 -2.497  -50.822 9.196   1.379  2.587  H8  A1ATW 38 
A1ATW H9  H9  H 0 1 N N N N N N -1.909 -2.949  -50.355 7.479   1.390  2.118  H9  A1ATW 39 
A1ATW H10 H10 H 0 1 N N N N N N -2.709 -7.719  -46.403 4.401   2.378  -0.643 H10 A1ATW 40 
A1ATW H11 H11 H 0 1 N N N N N N -4.783 -14.845 -55.313 -6.047  -1.075 -1.834 H11 A1ATW 41 
A1ATW H12 H12 H 0 1 N N N N N N -4.240 -13.000 -53.796 -3.600  -0.815 -1.871 H12 A1ATW 42 
A1ATW H13 H13 H 0 1 N N N N N N 0.069  -4.855  -49.711 7.556   -1.770 0.060  H13 A1ATW 43 
A1ATW H14 H14 H 0 1 N N N N N N -3.155 -18.610 -53.344 -10.161 -0.660 -0.623 H14 A1ATW 44 
A1ATW H15 H15 H 0 1 N N N N N N -4.046 -20.109 -56.227 -8.651  2.681  -0.197 H15 A1ATW 45 
A1ATW F1  F3  F 0 1 N Y N N N N -5.590 -19.927 -53.899 -7.687  1.075  1.433  F1  A1ATW 46 
# 
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 
A1ATW O29 S27 SING N N 1  
A1ATW S27 O26 SING N N 2  
A1ATW S27 O28 SING N N 3  
A1ATW O26 C23 SING N N 4  
A1ATW C24 C23 DOUB Y N 5  
A1ATW C24 C25 SING Y N 6  
A1ATW C23 C22 SING Y N 7  
A1ATW C25 C20 DOUB Y N 8  
A1ATW C22 C21 DOUB Y N 9  
A1ATW C20 C21 SING Y N 10 
A1ATW C20 O19 SING N N 11 
A1ATW O19 C18 SING N N 12 
A1ATW F17 C15 SING N N 13 
A1ATW C18 C14 SING N N 14 
A1ATW C15 C14 DOUB Y N 15 
A1ATW C15 C16 SING Y N 16 
A1ATW C01 S02 SING N N 17 
A1ATW C14 C13 SING Y N 18 
A1ATW C16 C11 DOUB Y N 19 
A1ATW N07 C06 DOUB Y N 20 
A1ATW N07 N08 SING Y N 21 
A1ATW C13 F36 SING N N 22 
A1ATW C13 C12 DOUB Y N 23 
A1ATW C11 C12 SING Y N 24 
A1ATW C11 N08 SING N N 25 
A1ATW N05 S02 SING N N 26 
A1ATW N05 C06 SING N N 27 
A1ATW S02 O03 DOUB N N 28 
A1ATW S02 O04 DOUB N N 29 
A1ATW C06 N10 SING Y N 30 
A1ATW N08 C09 SING Y N 31 
A1ATW C09 N10 DOUB Y N 32 
A1ATW C12 H1  SING N N 33 
A1ATW C22 H2  SING N N 34 
A1ATW C16 H3  SING N N 35 
A1ATW C18 H4  SING N N 36 
A1ATW C18 H5  SING N N 37 
A1ATW C21 H6  SING N N 38 
A1ATW C01 H7  SING N N 39 
A1ATW C01 H8  SING N N 40 
A1ATW C01 H9  SING N N 41 
A1ATW C09 H10 SING N N 42 
A1ATW C24 H11 SING N N 43 
A1ATW C25 H12 SING N N 44 
A1ATW N05 H13 SING N N 45 
A1ATW O28 H14 SING N N 46 
A1ATW O29 H15 SING N N 47 
A1ATW S27 F1  SING N N 48 
# 
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 
A1ATW SMILES           ACDLabs              12.01 "FS(O)(O)Oc1ccc(cc1)OCc1c(F)cc(cc1F)n1cnc(n1)NS(C)(=O)=O"                                                                                               
A1ATW InChI            InChI                1.06  "InChI=1S/C16H15F3N4O6S2/c1-30(24,25)22-16-20-9-23(21-16)10-6-14(17)13(15(18)7-10)8-28-11-2-4-12(5-3-11)29-31(19,26)27/h2-7,9,26-27H,8H2,1H3,(H,21,22)" 
A1ATW InChIKey         InChI                1.06  LBQCKJQTXWRFFV-UHFFFAOYSA-N                                                                                                                             
A1ATW SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(O)F)cc3)c(F)c2"                                                                                         
A1ATW SMILES           CACTVS               3.385 "C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(O)F)cc3)c(F)c2"                                                                                         
A1ATW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(O)(O)F)F"                                                                                             
A1ATW SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(O)(O)F)F"                                                                                             
# 
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 
A1ATW "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-{3,5-difluoro-4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}-1H-1,2,4-triazol-3-yl)methanesulfonamide"        
A1ATW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[1-[3,5-bis(fluoranyl)-4-[[4-[fluoranyl-bis(oxidanyl)-$l^{4}-sulfanyl]oxyphenoxy]methyl]phenyl]-1,2,4-triazol-3-yl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ATW "Create component" 2024-05-31 RCSB 
A1ATW "Modify PCM"       2024-09-27 PDBE 
A1ATW "Initial release"  2025-05-07 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ATW 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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               S27 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
