data_A1ATV
# 
_chem_comp.id                                    A1ATV 
_chem_comp.name                                  "N-{4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 F N O5 S" 
_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                        341.355 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATV 
_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        9C0P 
_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 
A1ATV C1  C1  C 0 1 N N N N N N 0.973  -10.637 -51.259 9.083  0.275  0.248  C1  A1ATV 1  
A1ATV C2  C2  C 0 1 N N N N N N 0.562  -9.934  -49.957 7.628  -0.064 0.055  C2  A1ATV 2  
A1ATV C3  C3  C 0 1 Y N N N N N -1.729 -11.126 -49.593 5.335  0.571  0.077  C3  A1ATV 3  
A1ATV C4  C4  C 0 1 Y N N N N N -3.221 -10.836 -49.355 4.849  -0.722 0.219  C4  A1ATV 4  
A1ATV C5  C5  C 0 1 Y N N N N N -4.141 -11.738 -49.683 3.522  -0.993 -0.048 C5  A1ATV 5  
A1ATV C6  C6  C 0 1 Y N N N N N -3.721 -13.085 -50.288 2.676  0.022  -0.456 C6  A1ATV 6  
A1ATV C7  C7  C 0 1 N N N N N N -4.675 -14.194 -50.746 1.227  -0.277 -0.745 C7  A1ATV 7  
A1ATV O1  O1  O 0 1 N N N N N N 1.318  -9.134  -49.522 7.309  -1.157 -0.362 O1  A1ATV 8  
A1ATV O2  O2  O 0 1 N N N N N N -4.768 -14.061 -52.165 0.459  -0.113 0.448  O2  A1ATV 9  
A1ATV O3  O3  O 0 1 N N N N N N -4.913 -18.525 -55.845 -4.935 -1.057 0.089  O3  A1ATV 10 
A1ATV O4  O4  O 0 1 N N N N N N -3.195 -19.840 -54.427 -7.218 -0.626 -0.248 O4  A1ATV 11 
A1ATV O5  O5  O 0 1 N N N N N N -4.160 -21.131 -56.150 -6.727 1.626  -0.696 O5  A1ATV 12 
A1ATV C8  C8  C 0 1 Y N N N N N -4.801 -15.162 -53.055 -0.877 -0.347 0.359  C8  A1ATV 13 
A1ATV C9  C9  C 0 1 Y N N N N N -5.195 -16.349 -52.684 -1.682 -0.206 1.480  C9  A1ATV 14 
A1ATV C10 C10 C 0 1 Y N N N N N -5.236 -17.489 -53.693 -3.040 -0.444 1.390  C10 A1ATV 15 
A1ATV C11 C11 C 0 1 Y N N N N N -4.868 -17.390 -54.966 -3.599 -0.822 0.178  C11 A1ATV 16 
A1ATV C12 C12 C 0 1 Y N N N N N -4.400 -16.006 -55.404 -2.794 -0.962 -0.943 C12 A1ATV 17 
A1ATV C13 C13 C 0 1 Y N N N N N -4.382 -14.992 -54.529 -1.437 -0.719 -0.854 C13 A1ATV 18 
A1ATV C14 C14 C 0 1 Y N N N N N -2.449 -13.319 -50.481 3.156  1.311  -0.598 C14 A1ATV 19 
A1ATV C15 C15 C 0 1 Y N N N N N -1.386 -12.294 -50.104 4.482  1.590  -0.328 C15 A1ATV 20 
A1ATV N1  N1  N 0 1 N N N N N N -0.692 -10.165 -49.217 6.680  0.849  0.346  N1  A1ATV 21 
A1ATV S1  S1  S 0 1 N N N N N N -4.520 -20.027 -55.175 -5.831 0.285  -0.304 S1  A1ATV 22 
A1ATV H1  H1  H 0 1 N N N N N N 1.953  -10.259 -51.587 9.696  -0.581 -0.038 H1  A1ATV 23 
A1ATV H2  H2  H 0 1 N N N N N N 1.037  -11.721 -51.086 9.343  1.131  -0.374 H2  A1ATV 24 
A1ATV H3  H3  H 0 1 N N N N N N 0.223  -10.434 -52.038 9.264  0.517  1.295  H3  A1ATV 25 
A1ATV H4  H4  H 0 1 N N N N N N -3.523 -9.895  -48.919 5.510  -1.515 0.536  H4  A1ATV 26 
A1ATV H5  H5  H 0 1 N N N N N N -5.187 -11.522 -49.523 3.144  -1.998 0.062  H5  A1ATV 27 
A1ATV H6  H6  H 0 1 N N N N N N -5.664 -14.065 -50.283 0.861  0.408  -1.510 H6  A1ATV 28 
A1ATV H7  H7  H 0 1 N N N N N N -4.271 -15.182 -50.479 1.132  -1.303 -1.101 H7  A1ATV 29 
A1ATV H8  H8  H 0 1 N N N N N N -3.294 -19.158 -53.773 -8.024 -0.127 -0.444 H8  A1ATV 30 
A1ATV H9  H9  H 0 1 N N N N N N -3.958 -21.925 -55.669 -7.230 1.536  -1.517 H9  A1ATV 31 
A1ATV H10 H10 H 0 1 N N N N N N -5.492 -16.523 -51.660 -1.247 0.088  2.424  H10 A1ATV 32 
A1ATV H11 H11 H 0 1 N N N N N N -5.590 -18.449 -53.348 -3.667 -0.334 2.262  H11 A1ATV 33 
A1ATV H12 H12 H 0 1 N N N N N N -4.082 -15.843 -56.423 -3.229 -1.257 -1.887 H12 A1ATV 34 
A1ATV H13 H13 H 0 1 N N N N N N -4.062 -14.018 -54.869 -0.810 -0.828 -1.727 H13 A1ATV 35 
A1ATV H14 H14 H 0 1 N N N N N N -2.145 -14.259 -50.917 2.493  2.102  -0.917 H14 A1ATV 36 
A1ATV H15 H15 H 0 1 N N N N N N -0.342 -12.525 -50.256 4.856  2.596  -0.439 H15 A1ATV 37 
A1ATV H16 H16 H 0 1 N N N N N N -0.846 -9.621  -48.392 6.929  1.698  0.743  H16 A1ATV 38 
A1ATV F1  F1  F 0 1 N Y N N N N -5.679 -20.737 -54.180 -5.301 1.027  1.023  F1  A1ATV 39 
# 
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 
A1ATV O5  S1  SING N N 1  
A1ATV O3  S1  SING N N 2  
A1ATV O3  C11 SING N N 3  
A1ATV C12 C11 DOUB Y N 4  
A1ATV C12 C13 SING Y N 5  
A1ATV S1  O4  SING N N 6  
A1ATV C11 C10 SING Y N 7  
A1ATV C13 C8  DOUB Y N 8  
A1ATV C10 C9  DOUB Y N 9  
A1ATV C8  C9  SING Y N 10 
A1ATV C8  O2  SING N N 11 
A1ATV O2  C7  SING N N 12 
A1ATV C1  C2  SING N N 13 
A1ATV C7  C6  SING N N 14 
A1ATV C14 C6  DOUB Y N 15 
A1ATV C14 C15 SING Y N 16 
A1ATV C6  C5  SING Y N 17 
A1ATV C15 C3  DOUB Y N 18 
A1ATV C2  O1  DOUB N N 19 
A1ATV C2  N1  SING N N 20 
A1ATV C5  C4  DOUB Y N 21 
A1ATV C3  C4  SING Y N 22 
A1ATV C3  N1  SING N N 23 
A1ATV C1  H1  SING N N 24 
A1ATV C1  H2  SING N N 25 
A1ATV C1  H3  SING N N 26 
A1ATV C4  H4  SING N N 27 
A1ATV C5  H5  SING N N 28 
A1ATV C7  H6  SING N N 29 
A1ATV C7  H7  SING N N 30 
A1ATV O4  H8  SING N N 31 
A1ATV O5  H9  SING N N 32 
A1ATV C9  H10 SING N N 33 
A1ATV C10 H11 SING N N 34 
A1ATV C12 H12 SING N N 35 
A1ATV C13 H13 SING N N 36 
A1ATV C14 H14 SING N N 37 
A1ATV C15 H15 SING N N 38 
A1ATV N1  H16 SING N N 39 
A1ATV S1  F1  SING N N 40 
# 
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 
A1ATV SMILES           ACDLabs              12.01 "OS(F)(O)Oc1ccc(cc1)OCc1ccc(NC(C)=O)cc1"                                                                                 
A1ATV InChI            InChI                1.06  "InChI=1S/C15H16FNO5S/c1-11(18)17-13-4-2-12(3-5-13)10-21-14-6-8-15(9-7-14)22-23(16,19)20/h2-9,19-20H,10H2,1H3,(H,17,18)" 
A1ATV InChIKey         InChI                1.06  MWDPOQXLINTELH-UHFFFAOYSA-N                                                                                              
A1ATV SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(COc2ccc(O[S](O)(O)F)cc2)cc1"                                                                               
A1ATV SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(COc2ccc(O[S](O)(O)F)cc2)cc1"                                                                               
A1ATV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)COc2ccc(cc2)OS(O)(O)F"                                                                                 
A1ATV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)COc2ccc(cc2)OS(O)(O)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 
A1ATV "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}acetamide"      
A1ATV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[[4-[fluoranyl-bis(oxidanyl)-$l^{4}-sulfanyl]oxyphenoxy]methyl]phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ATV "Create component" 2024-05-31 RCSB 
A1ATV "Modify PCM"       2024-09-27 PDBE 
A1ATV "Initial release"  2025-05-07 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ATV 
_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               S1 
_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      ? 
# 
