data_A1AO9
# 
_chem_comp.id                                    A1AO9 
_chem_comp.name                                  "methyl 4-(5-fluoro-3-methyl-1-benzothiophene-2-sulfonamido)-3-(methanesulfonyl)benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F N O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        457.516 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AO9 
_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        7H6B 
_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 
A1AO9 C14 C1  C 0 1 N N N N N N 19.310 8.972  30.428 -3.878 1.715  -1.395 C14 A1AO9 1  
A1AO9 C17 C2  C 0 1 Y N N N N N 15.563 10.780 32.613 2.236  0.796  0.585  C17 A1AO9 2  
A1AO9 C21 C3  C 0 1 N N N N N N 15.808 8.399  31.184 2.707  3.479  1.340  C21 A1AO9 3  
A1AO9 C10 C4  C 0 1 Y N N N N N 23.877 10.156 32.900 -4.304 -2.795 1.352  C10 A1AO9 4  
A1AO9 C11 C5  C 0 1 Y N N N N N 23.326 8.945  32.559 -5.293 -1.964 0.840  C11 A1AO9 5  
A1AO9 C12 C6  C 0 1 Y N N N N N 22.119 8.811  31.912 -4.957 -0.827 0.149  C12 A1AO9 6  
A1AO9 C16 C7  C 0 1 Y N N N N N 16.665 11.495 32.115 1.516  1.014  -0.587 C16 A1AO9 7  
A1AO9 C22 C8  C 0 1 Y N N N N N 15.146 10.926 33.928 3.091  -0.279 0.676  C22 A1AO9 8  
A1AO9 C23 C9  C 0 1 Y N N N N N 15.821 11.794 34.779 3.235  -1.147 -0.410 C23 A1AO9 9  
A1AO9 C24 C10 C 0 1 N N N N N N 15.380 11.953 36.190 4.149  -2.300 -0.319 C24 A1AO9 10 
A1AO9 C27 C11 C 0 1 N N N N N N 14.032 11.097 37.921 5.203  -4.250 -1.206 C27 A1AO9 11 
A1AO9 C28 C12 C 0 1 Y N N N N N 16.915 12.505 34.296 2.508  -0.921 -1.584 C28 A1AO9 12 
A1AO9 C29 C13 C 0 1 Y N N N N N 17.332 12.359 32.983 1.661  0.147  -1.668 C29 A1AO9 13 
A1AO9 C4  C14 C 0 1 Y N N N N N 19.782 11.437 30.777 -1.711 0.691  -0.759 C4  A1AO9 14 
A1AO9 C5  C15 C 0 1 Y N N N N N 20.141 10.123 30.915 -3.029 0.654  -0.743 C5  A1AO9 15 
A1AO9 C6  C16 C 0 1 Y N N N N N 21.412 9.967  31.583 -3.600 -0.489 -0.050 C6  A1AO9 16 
A1AO9 C7  C17 C 0 1 Y N N N N N 21.959 11.216 31.924 -2.612 -1.330 0.468  C7  A1AO9 17 
A1AO9 C9  C18 C 0 1 Y N N N N N 23.184 11.310 32.578 -2.977 -2.481 1.174  C9  A1AO9 18 
A1AO9 F13 F1  F 0 1 N N N N N N 24.008 7.813  32.875 -6.595 -2.278 1.023  F13 A1AO9 19 
A1AO9 N15 N1  N 0 1 N N N N N N 17.081 11.335 30.762 0.652  2.099  -0.679 N15 A1AO9 20 
A1AO9 O19 O1  O 0 1 N N N N N N 14.293 10.343 30.377 0.652  1.981  2.148  O19 A1AO9 21 
A1AO9 O2  O2  O 0 1 N N N N N N 18.328 11.669 28.668 -0.411 1.475  -2.817 O2  A1AO9 22 
A1AO9 O20 O3  O 0 1 N N N N N N 13.602 9.074  32.370 2.908  1.360  2.949  O20 A1AO9 23 
A1AO9 O25 O4  O 0 1 N N N N N N 15.766 12.824 36.929 4.779  -2.496 0.701  O25 A1AO9 24 
A1AO9 O26 O5  O 0 1 N N N N N N 14.505 11.018 36.555 4.286  -3.136 -1.367 O26 A1AO9 25 
A1AO9 O3  O6  O 0 1 N N N N N N 18.258 13.472 30.360 -1.474 3.174  -1.322 O3  A1AO9 26 
A1AO9 S1  S1  S 0 1 N N N N N N 18.332 12.085 30.035 -0.762 1.961  -1.528 S1  A1AO9 27 
A1AO9 S18 S2  S 0 1 N N N N N N 14.654 9.657  31.585 2.056  1.898  1.947  S18 A1AO9 28 
A1AO9 S8  S3  S 0 1 Y N N N N N 20.935 12.531 31.434 -1.022 -0.684 0.082  S8  A1AO9 29 
A1AO9 H1  H1  H 0 1 N N N N N N 19.592 8.727  29.393 -4.078 1.435  -2.430 H1  A1AO9 30 
A1AO9 H2  H2  H 0 1 N N N N N N 19.482 8.097  31.072 -4.820 1.809  -0.855 H2  A1AO9 31 
A1AO9 H3  H3  H 0 1 N N N N N N 18.246 9.248  30.462 -3.349 2.668  -1.372 H3  A1AO9 32 
A1AO9 H4  H4  H 0 1 N N N N N N 16.097 7.861  32.099 2.634  4.228  2.128  H4  A1AO9 33 
A1AO9 H5  H5  H 0 1 N N N N N N 15.350 7.695  30.474 3.751  3.355  1.051  H5  A1AO9 34 
A1AO9 H6  H6  H 0 1 N N N N N N 16.700 8.852  30.728 2.127  3.802  0.476  H6  A1AO9 35 
A1AO9 H7  H7  H 0 1 N N N N N N 24.829 10.207 33.408 -4.577 -3.688 1.894  H7  A1AO9 36 
A1AO9 H8  H8  H 0 1 N N N N N N 21.729 7.835  31.665 -5.733 -0.188 -0.245 H8  A1AO9 37 
A1AO9 H9  H9  H 0 1 N N N N N N 14.297 10.365 34.291 3.651  -0.450 1.584  H9  A1AO9 38 
A1AO9 H10 H10 H 0 1 N N N N N N 13.319 10.281 38.110 6.204  -3.869 -1.002 H10 A1AO9 39 
A1AO9 H11 H11 H 0 1 N N N N N N 14.885 11.006 38.610 4.876  -4.873 -0.375 H11 A1AO9 40 
A1AO9 H12 H12 H 0 1 N N N N N N 13.533 12.064 38.081 5.219  -4.842 -2.121 H12 A1AO9 41 
A1AO9 H13 H13 H 0 1 N N N N N N 17.445 13.179 34.953 2.617  -1.590 -2.424 H13 A1AO9 42 
A1AO9 H14 H14 H 0 1 N N N N N N 18.183 12.921 32.628 1.100  0.320  -2.575 H14 A1AO9 43 
A1AO9 H15 H15 H 0 1 N N N N N N 23.591 12.277 32.833 -2.213 -3.130 1.574  H15 A1AO9 44 
A1AO9 H16 H16 H 0 1 N N N N N N 16.280 11.576 30.214 0.878  2.937  -0.246 H16 A1AO9 45 
# 
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 
A1AO9 O2  S1  DOUB N N 1  
A1AO9 S1  O3  DOUB N N 2  
A1AO9 S1  N15 SING N N 3  
A1AO9 S1  C4  SING N N 4  
A1AO9 O19 S18 DOUB N N 5  
A1AO9 C14 C5  SING N N 6  
A1AO9 N15 C16 SING N N 7  
A1AO9 C4  C5  DOUB Y N 8  
A1AO9 C4  S8  SING Y N 9  
A1AO9 C5  C6  SING Y N 10 
A1AO9 C21 S18 SING N N 11 
A1AO9 S8  C7  SING Y N 12 
A1AO9 C6  C12 DOUB Y N 13 
A1AO9 C6  C7  SING Y N 14 
A1AO9 S18 O20 DOUB N N 15 
A1AO9 S18 C17 SING N N 16 
A1AO9 C12 C11 SING Y N 17 
A1AO9 C7  C9  DOUB Y N 18 
A1AO9 C16 C17 DOUB Y N 19 
A1AO9 C16 C29 SING Y N 20 
A1AO9 C11 F13 SING N N 21 
A1AO9 C11 C10 DOUB Y N 22 
A1AO9 C9  C10 SING Y N 23 
A1AO9 C17 C22 SING Y N 24 
A1AO9 C29 C28 DOUB Y N 25 
A1AO9 C22 C23 DOUB Y N 26 
A1AO9 C28 C23 SING Y N 27 
A1AO9 C23 C24 SING N N 28 
A1AO9 C24 O26 SING N N 29 
A1AO9 C24 O25 DOUB N N 30 
A1AO9 O26 C27 SING N N 31 
A1AO9 C14 H1  SING N N 32 
A1AO9 C14 H2  SING N N 33 
A1AO9 C14 H3  SING N N 34 
A1AO9 C21 H4  SING N N 35 
A1AO9 C21 H5  SING N N 36 
A1AO9 C21 H6  SING N N 37 
A1AO9 C10 H7  SING N N 38 
A1AO9 C12 H8  SING N N 39 
A1AO9 C22 H9  SING N N 40 
A1AO9 C27 H10 SING N N 41 
A1AO9 C27 H11 SING N N 42 
A1AO9 C27 H12 SING N N 43 
A1AO9 C28 H13 SING N N 44 
A1AO9 C29 H14 SING N N 45 
A1AO9 C9  H15 SING N N 46 
A1AO9 N15 H16 SING N N 47 
# 
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 
A1AO9 SMILES           ACDLabs              12.01 "O=C(OC)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)S(C)(=O)=O"                                                                     
A1AO9 InChI            InChI                1.06  "InChI=1S/C18H16FNO6S3/c1-10-13-9-12(19)5-7-15(13)27-18(10)29(24,25)20-14-6-4-11(17(21)26-2)8-16(14)28(3,22)23/h4-9,20H,1-3H3" 
A1AO9 InChIKey         InChI                1.06  HQGLOZAWIWWMET-UHFFFAOYSA-N                                                                                                    
A1AO9 SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(N[S](=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)[S](C)(=O)=O"                                                                 
A1AO9 SMILES           CACTVS               3.385 "COC(=O)c1ccc(N[S](=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)[S](C)(=O)=O"                                                                 
A1AO9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O)C)C(=O)OC)F"                                                                       
A1AO9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O)C)C(=O)OC)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 
A1AO9 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 4-(5-fluoro-3-methyl-1-benzothiophene-2-sulfonamido)-3-(methanesulfonyl)benzoate"       
A1AO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 4-[(5-fluoranyl-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonyl-benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AO9 "Create component" 2024-04-19 RCSB 
A1AO9 "Initial release"  2025-03-05 RCSB 
# 
