data_A1AEM
# 
_chem_comp.id                                    A1AEM 
_chem_comp.name                                  "4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 F O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-12 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        204.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEM 
_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        8VZ5 
_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 
A1AEM C4  C1 C 0 1 Y N N N N N 36.017 6.053 39.254 0.000  1.240  0.013  C4  A1AEM 1  
A1AEM C5  C2 C 0 1 Y N N N N N 35.921 5.318 40.424 0.733  0.066  0.030  C5  A1AEM 2  
A1AEM C6  C3 C 0 1 Y N N N N N 34.785 5.401 41.214 0.089  -1.159 0.032  C6  A1AEM 3  
A1AEM C7  C4 C 0 1 Y N N N N N 33.756 6.241 40.838 -1.289 -1.217 0.019  C7  A1AEM 4  
A1AEM C1  C5 C 0 1 N N N N N N 32.733 7.891 39.255 -3.510 -0.092 -0.013 C1  A1AEM 5  
A1AEM C2  C6 C 0 1 Y N N N N N 33.845 6.991 39.673 -2.034 -0.037 0.002  C2  A1AEM 6  
A1AEM C3  C7 C 0 1 Y N N N N N 34.979 6.882 38.882 -1.378 1.196  0.005  C3  A1AEM 7  
A1AEM O11 O1 O 0 1 N N N N N N 37.233 4.058 42.285 2.867  1.137  -0.885 O11 A1AEM 8  
A1AEM O13 O2 O 0 1 N N N N N N 38.416 4.607 40.184 2.880  0.157  1.415  O13 A1AEM 9  
A1AEM O8  O3 O 0 1 N N N N N N 31.764 8.024 40.033 -4.227 1.048  -0.029 O8  A1AEM 10 
A1AEM O9  O4 O 0 1 N N N N N N 32.835 8.447 38.141 -4.078 -1.166 -0.011 O9  A1AEM 11 
A1AEM S10 S1 S 0 1 N N N N N N 37.225 4.249 40.874 2.494  0.132  0.048  S10 A1AEM 12 
A1AEM H4  H1 H 0 1 N N N N N N 36.900 5.978 38.636 0.509  2.192  0.011  H4  A1AEM 13 
A1AEM H6  H2 H 0 1 N N N N N N 34.706 4.813 42.117 0.667  -2.071 0.045  H6  A1AEM 14 
A1AEM H7  H3 H 0 1 N N N N N N 32.873 6.315 41.456 -1.790 -2.174 0.020  H7  A1AEM 15 
A1AEM H3  H4 H 0 1 N N N N N N 35.050 7.451 37.967 -1.949 2.112  -0.009 H3  A1AEM 16 
A1AEM H5  H7 H 0 1 N N N N N N 31.124 8.610 39.645 -5.190 0.962  -0.038 H5  A1AEM 17 
A1AEM F1  F1 F 0 1 N Y N N N N 36.691 2.861 40.263 3.029  -1.264 -0.550 F1  A1AEM 18 
# 
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 
A1AEM O9  C1  DOUB N N 1  
A1AEM C3  C4  DOUB Y N 2  
A1AEM C3  C2  SING Y N 3  
A1AEM C4  C5  SING Y N 4  
A1AEM C1  C2  SING N N 5  
A1AEM C1  O8  SING N N 6  
A1AEM C2  C7  DOUB Y N 7  
A1AEM O13 S10 DOUB N N 8  
A1AEM C5  S10 SING N N 9  
A1AEM C5  C6  DOUB Y N 10 
A1AEM C7  C6  SING Y N 11 
A1AEM S10 O11 DOUB N N 12 
A1AEM C4  H4  SING N N 13 
A1AEM C6  H6  SING N N 14 
A1AEM C7  H7  SING N N 15 
A1AEM C3  H3  SING N N 16 
A1AEM O8  H5  SING N N 17 
A1AEM S10 F1  SING N N 18 
# 
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 
A1AEM SMILES           ACDLabs              12.01 "O=S(F)(=O)c1ccc(cc1)C(=O)O"                                        
A1AEM InChI            InChI                1.06  "InChI=1S/C7H5FO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" 
A1AEM InChIKey         InChI                1.06  DJUJJHDCOUPERR-UHFFFAOYSA-N                                         
A1AEM SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1)[S](F)(=O)=O"                                      
A1AEM SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1)[S](F)(=O)=O"                                      
A1AEM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)O)S(=O)(=O)F"                                        
A1AEM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)O)S(=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 
A1AEM "SYSTEMATIC NAME" ACDLabs              12.01 "4-(fluorosulfonyl)benzoic acid" 
A1AEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-fluorosulfonylbenzoic acid"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AEM "Create component" 2024-02-12 RCSB 
A1AEM "Modify PCM"       2024-09-27 PDBE 
A1AEM "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AEM 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_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               S10 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OH 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
