data_A1AET
# 
_chem_comp.id                                    A1AET 
_chem_comp.name                                  "3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 F N O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_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                        391.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AET 
_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        8W11 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AET C4   C1  C 0 1 Y N N N N N 30.821 -17.019 25.850 3.802  0.876  0.065  C4   A1AET 1  
A1AET C5   C2  C 0 1 Y N N N N N 31.609 -16.585 26.905 3.447  -0.454 0.167  C5   A1AET 2  
A1AET C6   C3  C 0 1 Y N N N N N 32.833 -15.990 26.667 2.118  -0.827 0.105  C6   A1AET 3  
A1AET C7   C4  C 0 1 Y N N N N N 33.323 -15.866 25.374 1.125  0.141  -0.062 C7   A1AET 4  
A1AET C15  C5  C 0 1 N N N N N N 36.894 -15.132 24.364 -2.603 0.308  -0.246 C15  A1AET 5  
A1AET C17  C6  C 0 1 Y N N N N N 38.843 -14.193 23.282 -4.864 0.426  0.615  C17  A1AET 6  
A1AET C20  C7  C 0 1 N N N N N N 37.632 -15.301 25.556 -3.149 -0.708 -1.158 C20  A1AET 7  
A1AET C22  C8  C 0 1 Y N N N N N 39.512 -13.614 22.193 -5.864 1.136  1.287  C22  A1AET 8  
A1AET C24  C9  C 0 1 Y N N N N N 41.521 -13.453 23.500 -7.488 -0.439 0.512  C24  A1AET 9  
A1AET C1   C10 C 0 1 N N N N N N 30.414 -17.393 23.426 3.201  3.278  -0.206 C1   A1AET 10 
A1AET C12  C11 C 0 1 N N N N N N 34.663 -15.200 25.342 -0.296 -0.260 -0.127 C12  A1AET 11 
A1AET C16  C12 C 0 1 N N N N N N 37.488 -14.600 23.252 -3.468 0.877  0.649  C16  A1AET 12 
A1AET C18  C13 C 0 1 Y N N N N N 39.561 -14.376 24.461 -5.194 -0.731 -0.111 C18  A1AET 13 
A1AET C2   C14 C 0 1 Y N N N N N 32.545 -16.334 24.310 1.477  1.485  -0.166 C2   A1AET 14 
A1AET C23  C15 C 0 1 Y N N N N N 40.834 -13.249 22.307 -7.158 0.701  1.230  C23  A1AET 15 
A1AET C25  C16 C 0 1 Y N N N N N 40.893 -14.017 24.585 -6.516 -1.153 -0.156 C25  A1AET 16 
A1AET C3   C17 C 0 1 Y N N N N N 31.294 -16.903 24.546 2.818  1.855  -0.097 C3   A1AET 17 
A1AET N14  N1  N 0 1 N N N N N N 35.547 -15.577 24.401 -1.254 0.675  -0.288 N14  A1AET 18 
A1AET O13  O1  O 0 1 N N N N N N 34.943 -14.345 26.181 -0.602 -1.434 -0.036 O13  A1AET 19 
A1AET O19  O2  O 0 1 N N N N N N 38.948 -14.933 25.564 -4.223 -1.422 -0.754 O19  A1AET 20 
A1AET O21  O3  O 0 1 N N N N N N 37.204 -15.793 26.575 -2.647 -0.901 -2.250 O21  A1AET 21 
A1AET O3   O4  O 0 1 N N N N N N 32.144 -16.627 29.429 5.746  -1.340 -0.513 O3   A1AET 22 
A1AET O4   O5  O 0 1 N N N N N N 30.035 -17.673 28.709 4.878  -1.831 1.778  O4   A1AET 23 
A1AET O6   O6  O 0 1 N N N N N N 30.880 -17.449 22.279 4.371  3.599  -0.146 O6   A1AET 24 
A1AET O7   O7  O 0 1 N N N N N N 29.231 -17.652 23.711 2.251  4.219  -0.373 O7   A1AET 25 
A1AET S2   S1  S 0 1 N N N N N N 31.026 -16.668 28.551 4.693  -1.682 0.377  S2   A1AET 26 
A1AET H4   H1  H 0 1 N N N N N N 29.846 -17.444 26.039 4.843  1.161  0.115  H4   A1AET 27 
A1AET H6   H2  H 0 1 N N N N N N 33.415 -15.617 27.497 1.847  -1.869 0.186  H6   A1AET 28 
A1AET H22  H3  H 0 1 N N N N N N 38.988 -13.454 21.262 -5.614 2.024  1.849  H22  A1AET 29 
A1AET H24  H4  H 0 1 N N N N N N 42.559 -13.165 23.574 -8.515 -0.770 0.475  H24  A1AET 30 
A1AET H16  H5  H 0 1 N N N N N N 36.917 -14.490 22.342 -3.136 1.627  1.352  H16  A1AET 31 
A1AET H2   H6  H 0 1 N N N N N N 32.916 -16.254 23.299 0.712  2.237  -0.291 H2   A1AET 32 
A1AET H23  H7  H 0 1 N N N N N N 41.342 -12.801 21.465 -7.931 1.249  1.749  H23  A1AET 33 
A1AET H25  H8  H 0 1 N N N N N N 41.425 -14.176 25.511 -6.781 -2.040 -0.713 H25  A1AET 34 
A1AET HN14 H9  H 0 0 N N N N N N 35.238 -16.206 23.688 -1.007 1.601  -0.433 HN14 A1AET 35 
A1AET H5   H12 H 0 1 N N N N N N 28.760 -17.893 22.922 2.550  5.137  -0.439 H5   A1AET 36 
A1AET F1   F1  F 0 1 N N N N N N 30.046 -15.027 28.418 4.084  -3.075 -0.152 F1   A1AET 37 
# 
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 
A1AET C22 C23  DOUB Y N 1  
A1AET C22 C17  SING Y N 2  
A1AET O6  C1   DOUB N N 3  
A1AET C23 C24  SING Y N 4  
A1AET C16 C17  SING N N 5  
A1AET C16 C15  DOUB N N 6  
A1AET C17 C18  DOUB Y N 7  
A1AET C1  O7   SING N N 8  
A1AET C1  C3   SING N N 9  
A1AET C24 C25  DOUB Y N 10 
A1AET C2  C3   DOUB Y N 11 
A1AET C2  C7   SING Y N 12 
A1AET C15 N14  SING N N 13 
A1AET C15 C20  SING N N 14 
A1AET N14 C12  SING N N 15 
A1AET C18 C25  SING Y N 16 
A1AET C18 O19  SING N N 17 
A1AET C3  C4   SING Y N 18 
A1AET C12 C7   SING N N 19 
A1AET C12 O13  DOUB N N 20 
A1AET C7  C6   DOUB Y N 21 
A1AET C20 O19  SING N N 22 
A1AET C20 O21  DOUB N N 23 
A1AET C4  C5   DOUB Y N 24 
A1AET C6  C5   SING Y N 25 
A1AET C5  S2   SING N N 26 
A1AET S2  O4   DOUB N N 27 
A1AET S2  O3   DOUB N N 28 
A1AET C4  H4   SING N N 29 
A1AET C6  H6   SING N N 30 
A1AET C22 H22  SING N N 31 
A1AET C24 H24  SING N N 32 
A1AET C16 H16  SING N N 33 
A1AET C2  H2   SING N N 34 
A1AET C23 H23  SING N N 35 
A1AET C25 H25  SING N N 36 
A1AET N14 HN14 SING N N 37 
A1AET O7  H5   SING N N 38 
A1AET S2  F1   SING N N 39 
# 
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 
A1AET SMILES           ACDLabs              12.01 "O=C(O)c1cc(cc(c1)S(F)(=O)=O)C(=O)NC1=Cc2ccccc2OC1=O"                                                                            
A1AET InChI            InChI                1.06  "InChI=1S/C17H10FNO7S/c18-27(24,25)12-6-10(5-11(7-12)16(21)22)15(20)19-13-8-9-3-1-2-4-14(9)26-17(13)23/h1-8H,(H,19,20)(H,21,22)" 
A1AET InChIKey         InChI                1.06  ZLPZLUGTNNAOMA-UHFFFAOYSA-N                                                                                                      
A1AET SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC2=Cc3ccccc3OC2=O"                                                                          
A1AET SMILES           CACTVS               3.385 "OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC2=Cc3ccccc3OC2=O"                                                                          
A1AET SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C=C(C(=O)O2)NC(=O)c3cc(cc(c3)S(=O)(=O)F)C(=O)O"                                                                      
A1AET SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C=C(C(=O)O2)NC(=O)c3cc(cc(c3)S(=O)(=O)F)C(=O)O"                                                                      
# 
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 
A1AET "SYSTEMATIC NAME" ACDLabs              12.01 "3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid" 
A1AET "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-fluorosulfonyl-5-[(2-oxidanylidenechromen-3-yl)carbamoyl]benzoic 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 
A1AET "Create component" 2024-02-15 RCSB 
A1AET "Initial release"  2025-04-30 RCSB 
# 
