data_A1AEL
# 
_chem_comp.id                                    A1AEL 
_chem_comp.name                                  "3-(fluorosulfonyl)-5-({[(1S)-2-oxocyclopentyl]methyl}carbamoyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 F N O6 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                        343.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEL 
_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        8VZ3 
_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 
A1AEL C16  C1  C 0 1 N N N N N N 33.191 0.441  35.448 3.373  1.345  0.495  C16  A1AEL 1  
A1AEL C3   C2  C 0 1 Y N N N N N 34.818 5.080  39.647 -2.679 -1.002 0.062  C3   A1AEL 2  
A1AEL C2   C3  C 0 1 Y N N N N N 34.408 5.693  38.469 -1.462 -1.676 0.186  C2   A1AEL 3  
A1AEL C6   C4  C 0 1 Y N N N N N 34.142 3.526  37.432 -0.308 0.439  0.211  C6   A1AEL 4  
A1AEL C7   C5  C 0 1 Y N N N N N 34.064 4.914  37.372 -0.273 -0.952 0.261  C7   A1AEL 5  
A1AEL C1   C6  C 0 1 N N N N N N 34.332 7.185  38.396 -1.434 -3.152 0.239  C1   A1AEL 6  
A1AEL C5   C7  C 0 1 Y N N N N N 34.557 2.923  38.611 -1.533 1.101  0.092  C5   A1AEL 7  
A1AEL C19  C8  C 0 1 N N N N N N 35.641 -0.095 35.943 5.865  1.183  0.806  C19  A1AEL 8  
A1AEL C21  C9  C 0 1 N N N N N N 36.553 0.396  33.803 6.088  -0.094 -1.230 C21  A1AEL 9  
A1AEL C14  C10 C 0 1 N N N N N N 33.779 2.668  36.258 0.948  1.215  0.296  C14  A1AEL 10 
A1AEL C22  C11 C 0 1 N N N N N N 35.061 0.344  33.676 4.711  -0.415 -0.658 C22  A1AEL 11 
A1AEL C18  C12 C 0 1 N N S N N N 34.473 -0.221 34.963 4.558  0.385  0.618  C18  A1AEL 12 
A1AEL C4   C13 C 0 1 Y N N N N N 34.894 3.694  39.708 -2.706 0.378  0.013  C4   A1AEL 13 
A1AEL C20  C14 C 0 1 N N N N N N 36.868 -0.359 35.078 6.912  0.379  -0.007 C20  A1AEL 14 
A1AEL N15  N1  N 0 1 N N N N N N 33.410 1.410  36.508 2.129  0.576  0.411  N15  A1AEL 15 
A1AEL O10  O1  O 0 1 N N N N N N 35.018 1.559  41.198 -4.716 1.457  1.168  O10  A1AEL 16 
A1AEL O12  O2  O 0 1 N N N N N N 34.502 7.711  37.284 -2.471 -3.781 0.174  O12  A1AEL 17 
A1AEL O13  O3  O 0 1 N N N N N N 34.106 7.814  39.446 -0.260 -3.800 0.359  O13  A1AEL 18 
A1AEL O17  O4  O 0 1 N N N N N N 33.882 3.083  35.105 0.915  2.430  0.263  O17  A1AEL 19 
A1AEL O23  O5  O 0 1 N N N N N N 34.422 0.663  32.697 3.896  -1.167 -1.135 O23  A1AEL 20 
A1AEL O9   O6  O 0 1 N N N N N N 35.193 3.760  42.280 -4.036 2.256  -1.101 O9   A1AEL 21 
A1AEL S8   S1  S 0 1 N N N N N N 35.455 2.913  41.168 -4.245 1.219  -0.152 S8   A1AEL 22 
A1AEL H161 H1  H 0 0 N N N N N N 32.720 0.955  34.597 3.340  1.995  1.370  H161 A1AEL 23 
A1AEL H16  H2  H 0 1 N N N N N N 32.515 -0.341 35.824 3.488  1.951  -0.404 H16  A1AEL 24 
A1AEL H3   H3  H 0 1 N N N N N N 35.076 5.677  40.509 -3.601 -1.562 -0.001 H3   A1AEL 25 
A1AEL H7   H4  H 0 1 N N N N N N 33.732 5.391  36.462 0.671  -1.468 0.358  H7   A1AEL 26 
A1AEL H5   H5  H 0 1 N N N N N N 34.617 1.846  38.672 -1.561 2.180  0.053  H5   A1AEL 27 
A1AEL H19  H6  H 0 1 N N N N N N 35.679 0.914  36.380 5.760  2.191  0.403  H19  A1AEL 28 
A1AEL H191 H7  H 0 0 N N N N N N 35.560 -0.841 36.748 6.144  1.220  1.859  H191 A1AEL 29 
A1AEL H21  H8  H 0 1 N N N N N N 37.031 -0.089 32.939 6.536  -0.986 -1.669 H21  A1AEL 30 
A1AEL H211 H9  H 0 0 N N N N N N 36.898 1.438  33.876 6.017  0.701  -1.973 H211 A1AEL 31 
A1AEL H18  H10 H 0 1 N N N N N N 34.270 -1.291 34.808 4.408  -0.287 1.463  H18  A1AEL 32 
A1AEL H201 H11 H 0 0 N N N N N N 36.989 -1.434 34.881 7.737  1.019  -0.320 H201 A1AEL 33 
A1AEL H20  H12 H 0 1 N N N N N N 37.779 0.032  35.554 7.276  -0.472 0.568  H20  A1AEL 34 
A1AEL HN15 H13 H 0 0 N N N N N N 33.280 1.125  37.458 2.155  -0.393 0.438  HN15 A1AEL 35 
A1AEL H2   H15 H 0 1 N N N N N N 34.085 8.745  39.260 -0.292 -4.766 0.389  H2   A1AEL 36 
A1AEL F1   F1  F 0 1 N Y N N N N 37.061 2.944  40.919 -5.282 0.189  -0.826 F1   A1AEL 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 
A1AEL O23 C22  DOUB N N 1  
A1AEL C22 C21  SING N N 2  
A1AEL C22 C18  SING N N 3  
A1AEL C21 C20  SING N N 4  
A1AEL C18 C16  SING N N 5  
A1AEL C18 C19  SING N N 6  
A1AEL C20 C19  SING N N 7  
A1AEL O17 C14  DOUB N N 8  
A1AEL C16 N15  SING N N 9  
A1AEL C14 N15  SING N N 10 
A1AEL C14 C6   SING N N 11 
A1AEL O12 C1   DOUB N N 12 
A1AEL C7  C6   DOUB Y N 13 
A1AEL C7  C2   SING Y N 14 
A1AEL C6  C5   SING Y N 15 
A1AEL C1  C2   SING N N 16 
A1AEL C1  O13  SING N N 17 
A1AEL C2  C3   DOUB Y N 18 
A1AEL C5  C4   DOUB Y N 19 
A1AEL C3  C4   SING Y N 20 
A1AEL C4  S8   SING N N 21 
A1AEL S8  O10  DOUB N N 22 
A1AEL S8  O9   DOUB N N 23 
A1AEL C16 H161 SING N N 24 
A1AEL C16 H16  SING N N 25 
A1AEL C3  H3   SING N N 26 
A1AEL C7  H7   SING N N 27 
A1AEL C5  H5   SING N N 28 
A1AEL C19 H19  SING N N 29 
A1AEL C19 H191 SING N N 30 
A1AEL C21 H21  SING N N 31 
A1AEL C21 H211 SING N N 32 
A1AEL C18 H18  SING N N 33 
A1AEL C20 H201 SING N N 34 
A1AEL C20 H20  SING N N 35 
A1AEL N15 HN15 SING N N 36 
A1AEL O13 H2   SING N N 37 
A1AEL S8  F1   SING N N 38 
# 
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 
A1AEL SMILES           ACDLabs              12.01 "O=C(NCC1CCCC1=O)c1cc(cc(c1)S(F)(=O)=O)C(=O)O"                                                                                        
A1AEL InChI            InChI                1.06  "InChI=1S/C14H14FNO6S/c15-23(21,22)11-5-9(4-10(6-11)14(19)20)13(18)16-7-8-2-1-3-12(8)17/h4-6,8H,1-3,7H2,(H,16,18)(H,19,20)/t8-/m0/s1" 
A1AEL InChIKey         InChI                1.06  OHQBNPMKJCBHLK-QMMMGPOBSA-N                                                                                                           
A1AEL SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC[C@@H]2CCCC2=O"                                                                                 
A1AEL SMILES           CACTVS               3.385 "OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC[CH]2CCCC2=O"                                                                                   
A1AEL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1C(=O)O)S(=O)(=O)F)C(=O)NC[C@@H]2CCCC2=O"                                                                                   
A1AEL SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1C(=O)O)S(=O)(=O)F)C(=O)NCC2CCCC2=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 
A1AEL "SYSTEMATIC NAME" ACDLabs              12.01 "3-(fluorosulfonyl)-5-({[(1S)-2-oxocyclopentyl]methyl}carbamoyl)benzoic acid"          
A1AEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-fluorosulfonyl-5-[[(1~{S})-2-oxidanylidenecyclopentyl]methylcarbamoyl]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 
A1AEL "Create component" 2024-02-12 RCSB 
A1AEL "Modify PCM"       2024-09-27 PDBE 
A1AEL "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AEL 
_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               S8 
_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      ? 
# 
