data_A1AO7
# 
_chem_comp.id                                    A1AO7 
_chem_comp.name                                  "5-fluoro-3-[(methanesulfonamido)methyl]-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 F N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_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                        426.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AO7 
_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        7H6I 
_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 
A1AO7 N1  N1  N 0 1 Y N N N N N -0.156 10.067 4.075  -0.604 -0.406 0.630  N1  A1AO7 1  
A1AO7 C4  C1  C 0 1 Y N N N N N 2.016  10.360 3.527  1.271  -1.451 -0.023 C4  A1AO7 2  
A1AO7 C5  C2  C 0 1 Y N N N N N 0.727  10.185 3.010  -0.021 -1.645 0.505  C5  A1AO7 3  
A1AO7 C7  C3  C 0 1 N N N N N N -1.603 9.894  3.939  -1.952 -0.146 1.142  C7  A1AO7 4  
A1AO7 C8  C4  C 0 1 N N N N N N -0.064 10.093 6.575  0.046  2.002  0.182  C8  A1AO7 5  
A1AO7 C10 C5  C 0 1 Y N N N N N -2.368 11.194 3.816  -2.915 -0.033 -0.012 C10 A1AO7 6  
A1AO7 C13 C6  C 0 1 Y N N N N N 3.090  10.491 2.646  2.099  -2.557 -0.257 C13 A1AO7 7  
A1AO7 C20 C7  C 0 1 N N N N N N 3.501  8.204  8.376  5.030  2.928  -0.864 C20 A1AO7 8  
A1AO7 C22 C8  C 0 1 Y N N N N N 1.562  10.261 0.773  0.373  -4.008 0.551  C22 A1AO7 9  
A1AO7 C24 C9  C 0 1 Y N N N N N -1.697 12.398 3.793  -2.492 -0.280 -1.282 C24 A1AO7 10 
A1AO7 C26 C10 C 0 1 Y N N N N N -4.570 10.003 3.709  -4.729 0.582  1.515  C26 A1AO7 11 
A1AO7 C28 C11 C 0 1 Y N N N N N -5.891 12.432 3.467  -6.485 0.780  -0.651 C28 A1AO7 12 
A1AO7 C2  C12 C 0 1 Y N N N N N 1.899  10.385 4.955  1.438  -0.057 -0.204 C2  A1AO7 13 
A1AO7 C3  C13 C 0 1 Y N N N N N 0.574  10.207 5.252  0.292  0.554  0.200  C3  A1AO7 14 
A1AO7 S6  S1  S 0 1 N N N N N N 3.419  7.953  6.647  5.144  1.366  0.052  S6  A1AO7 15 
A1AO7 C9  C14 C 0 1 N N N N N N 3.041  10.538 5.940  2.667  0.628  -0.744 C9  A1AO7 16 
A1AO7 N11 N2  N 0 1 N N N N N N 3.871  9.335  5.931  3.571  0.953  0.363  N11 A1AO7 17 
A1AO7 C12 C15 C 0 1 Y N N N N N 0.492  10.138 1.643  -0.457 -2.936 0.788  C12 A1AO7 18 
A1AO7 O14 O1  O 0 1 N N N N N N 2.049  7.719  6.310  5.620  0.326  -0.792 O14 A1AO7 19 
A1AO7 O15 O2  O 0 1 N N N N N N 4.394  6.972  6.286  5.709  1.583  1.338  O15 A1AO7 20 
A1AO7 C16 C16 C 0 1 Y N N N N N -3.794 11.191 3.707  -4.255 0.323  0.217  C16 A1AO7 21 
A1AO7 O17 O3  O 0 1 N N N N N N 0.131  10.847 7.495  0.908  2.760  -0.219 O17 A1AO7 22 
A1AO7 C18 C17 C 0 1 Y N N N N N 2.821  10.442 1.296  1.648  -3.815 0.028  C18 A1AO7 23 
A1AO7 C19 C18 C 0 1 Y N N N N N -4.480 12.435 3.592  -5.145 0.424  -0.881 C19 A1AO7 24 
A1AO7 O21 O4  O 0 1 N N N N N N -0.837 9.027  6.655  -1.135 2.491  0.611  O21 A1AO7 25 
A1AO7 F23 F1  F 0 1 N N N N N N 3.869  10.555 0.433  2.448  -4.880 -0.198 F23 A1AO7 26 
A1AO7 C25 C19 C 0 1 Y N N N N N -2.369 13.606 3.689  -3.367 -0.181 -2.362 C25 A1AO7 27 
A1AO7 C27 C20 C 0 1 Y N N N N N -3.728 13.635 3.579  -4.670 0.166  -2.178 C27 A1AO7 28 
A1AO7 C29 C21 C 0 1 Y N N N N N -5.935 10.049 3.616  -6.033 0.925  1.699  C29 A1AO7 29 
A1AO7 C30 C22 C 0 1 Y N N N N N -6.592 11.259 3.483  -6.909 1.023  0.619  C30 A1AO7 30 
A1AO7 H32 H1  H 0 1 N N N N N N -1.797 9.292  3.039  -2.259 -0.965 1.792  H32 A1AO7 31 
A1AO7 H31 H2  H 0 1 N N N N N N -1.972 9.358  4.825  -1.953 0.786  1.708  H31 A1AO7 32 
A1AO7 H37 H3  H 0 1 N N N N N N 4.098  10.626 3.010  3.090  -2.415 -0.662 H37 A1AO7 33 
A1AO7 H39 H4  H 0 1 N N N N N N 3.200  7.282  8.896  4.526  3.674  -0.249 H39 A1AO7 34 
A1AO7 H40 H5  H 0 1 N N N N N N 4.531  8.465  8.660  6.031  3.277  -1.113 H40 A1AO7 35 
A1AO7 H38 H6  H 0 1 N N N N N N 2.824  9.023  8.660  4.462  2.770  -1.781 H38 A1AO7 36 
A1AO7 H42 H7  H 0 1 N N N N N N 1.411  10.216 -0.295 0.032  -5.008 0.772  H42 A1AO7 37 
A1AO7 H43 H8  H 0 1 N N N N N N -0.619 12.400 3.858  -1.463 -0.558 -1.455 H43 A1AO7 38 
A1AO7 H45 H9  H 0 1 N N N N N N -4.075 9.046  3.785  -4.062 0.509  2.361  H45 A1AO7 39 
A1AO7 H47 H10 H 0 1 N N N N N N -6.419 13.368 3.358  -7.174 0.861  -1.479 H47 A1AO7 40 
A1AO7 H33 H11 H 0 1 N N N N N N 3.654  11.406 5.656  3.174  -0.035 -1.445 H33 A1AO7 41 
A1AO7 H34 H12 H 0 1 N N N N N N 2.633  10.692 6.950  2.376  1.545  -1.256 H34 A1AO7 42 
A1AO7 H35 H13 H 0 1 N N N N N N 4.739  9.595  6.354  3.247  0.926  1.277  H35 A1AO7 43 
A1AO7 H36 H14 H 0 1 N N N N N N -0.511 10.007 1.263  -1.446 -3.097 1.194  H36 A1AO7 44 
A1AO7 H41 H15 H 0 1 N N N N N N -1.198 8.962  7.531  -1.250 3.450  0.580  H41 A1AO7 45 
A1AO7 H44 H16 H 0 1 N N N N N N -1.812 14.531 3.695  -3.006 -0.382 -3.360 H44 A1AO7 46 
A1AO7 H46 H17 H 0 1 N N N N N N -4.236 14.583 3.481  -5.337 0.239  -3.025 H46 A1AO7 47 
A1AO7 H48 H18 H 0 1 N N N N N N -6.504 9.132  3.647  -6.395 1.123  2.697  H48 A1AO7 48 
A1AO7 H49 H19 H 0 1 N N N N N N -7.668 11.277 3.391  -7.939 1.296  0.793  H49 A1AO7 49 
# 
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 
A1AO7 N1  C7  SING N N 1  
A1AO7 N1  C3  SING Y N 2  
A1AO7 N1  C5  SING Y N 3  
A1AO7 C2  C3  DOUB Y N 4  
A1AO7 C2  C4  SING Y N 5  
A1AO7 C2  C9  SING N N 6  
A1AO7 C3  C8  SING N N 7  
A1AO7 C4  C5  DOUB Y N 8  
A1AO7 C4  C13 SING Y N 9  
A1AO7 C5  C12 SING Y N 10 
A1AO7 S6  N11 SING N N 11 
A1AO7 S6  O14 DOUB N N 12 
A1AO7 S6  O15 DOUB N N 13 
A1AO7 S6  C20 SING N N 14 
A1AO7 C7  C10 SING N N 15 
A1AO7 C8  O21 SING N N 16 
A1AO7 C8  O17 DOUB N N 17 
A1AO7 C9  N11 SING N N 18 
A1AO7 C10 C24 DOUB Y N 19 
A1AO7 C10 C16 SING Y N 20 
A1AO7 C12 C22 DOUB Y N 21 
A1AO7 C13 C18 DOUB Y N 22 
A1AO7 C16 C19 DOUB Y N 23 
A1AO7 C16 C26 SING Y N 24 
A1AO7 C18 F23 SING N N 25 
A1AO7 C18 C22 SING Y N 26 
A1AO7 C19 C27 SING Y N 27 
A1AO7 C19 C28 SING Y N 28 
A1AO7 C24 C25 SING Y N 29 
A1AO7 C25 C27 DOUB Y N 30 
A1AO7 C26 C29 DOUB Y N 31 
A1AO7 C28 C30 DOUB Y N 32 
A1AO7 C29 C30 SING Y N 33 
A1AO7 C7  H32 SING N N 34 
A1AO7 C7  H31 SING N N 35 
A1AO7 C13 H37 SING N N 36 
A1AO7 C20 H39 SING N N 37 
A1AO7 C20 H40 SING N N 38 
A1AO7 C20 H38 SING N N 39 
A1AO7 C22 H42 SING N N 40 
A1AO7 C24 H43 SING N N 41 
A1AO7 C26 H45 SING N N 42 
A1AO7 C28 H47 SING N N 43 
A1AO7 C9  H33 SING N N 44 
A1AO7 C9  H34 SING N N 45 
A1AO7 N11 H35 SING N N 46 
A1AO7 C12 H36 SING N N 47 
A1AO7 O21 H41 SING N N 48 
A1AO7 C25 H44 SING N N 49 
A1AO7 C27 H46 SING N N 50 
A1AO7 C29 H48 SING N N 51 
A1AO7 C30 H49 SING N N 52 
# 
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 
A1AO7 SMILES           ACDLabs              12.01 "CS(=O)(=O)NCc1c2cc(F)ccc2n(Cc2cccc3ccccc32)c1C(=O)O"                                                                                                 
A1AO7 InChI            InChI                1.06  "InChI=1S/C22H19FN2O4S/c1-30(28,29)24-12-19-18-11-16(23)9-10-20(18)25(21(19)22(26)27)13-15-7-4-6-14-5-2-3-8-17(14)15/h2-11,24H,12-13H2,1H3,(H,26,27)" 
A1AO7 InChIKey         InChI                1.06  YAMSMRYSISDZSF-UHFFFAOYSA-N                                                                                                                           
A1AO7 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NCc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O"                                                                                               
A1AO7 SMILES           CACTVS               3.385 "C[S](=O)(=O)NCc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O"                                                                                               
A1AO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCc1c2cc(ccc2n(c1C(=O)O)Cc3cccc4c3cccc4)F"                                                                                                 
A1AO7 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCc1c2cc(ccc2n(c1C(=O)O)Cc3cccc4c3cccc4)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 
A1AO7 "SYSTEMATIC NAME" ACDLabs              12.01 "5-fluoro-3-[(methanesulfonamido)methyl]-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid" 
A1AO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-fluoranyl-3-(methylsulfonylaminomethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic 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 
A1AO7 "Create component" 2024-04-19 RCSB 
A1AO7 "Initial release"  2025-03-05 RCSB 
# 
