data_A1AU5
# 
_chem_comp.id                                    A1AU5 
_chem_comp.name                                  "N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 Cl 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                     2024-06-13 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        366.819 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AU5 
_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        9C8J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AU5 C12  C1  C  0 1 Y N N N N N 25.494 5.599 16.896 3.038  0.038  -0.466 C12  A1AU5 1  
A1AU5 O13  O1  O  0 1 N N N N N N 25.546 4.161 16.827 2.816  -0.488 -1.699 O13  A1AU5 2  
A1AU5 C14  C2  C  0 1 Y N N N N N 25.479 6.231 18.143 3.886  1.128  -0.317 C14  A1AU5 3  
A1AU5 C16  C3  C  0 1 Y N N N N N 25.411 7.623 18.245 4.106  1.664  0.938  C16  A1AU5 4  
A1AU5 C17  C4  C  0 1 Y N N N N N 25.361 8.418 17.100 3.482  1.116  2.044  C17  A1AU5 5  
A1AU5 C20  C5  C  0 1 Y N N N N N 23.115 4.515 11.532 -0.415 0.534  0.906  C20  A1AU5 6  
A1AU5 C21  C6  C  0 1 Y N N N N N 21.970 4.775 10.766 -1.314 1.464  1.390  C21  A1AU5 7  
A1AU5 C01  C7  C  0 1 N N N N N N 17.463 7.172 14.319 -6.783 0.636  -0.722 C01  A1AU5 8  
A1AU5 C02  C8  C  0 1 N N N N N N 18.419 6.598 13.262 -5.448 0.972  -0.108 C02  A1AU5 9  
A1AU5 C04  C9  C  0 1 N N N N N N 20.333 6.337 14.998 -4.363 -0.939 -1.290 C04  A1AU5 10 
A1AU5 C05  C10 C  0 1 N N N N N N 21.739 5.790 14.940 -2.910 -1.441 -1.291 C05  A1AU5 11 
A1AU5 C06  C11 C  0 1 Y N N N N N 21.977 5.381 13.489 -2.178 -0.493 -0.367 C06  A1AU5 12 
A1AU5 C07  C12 C  0 1 Y N N N N N 23.118 4.820 12.890 -0.847 -0.447 0.022  C07  A1AU5 13 
A1AU5 C11  C13 C  0 1 Y N N N N N 25.438 6.416 15.744 2.414  -0.508 0.645  C11  A1AU5 14 
A1AU5 C18  C14 C  0 1 Y N N N N N 25.377 7.805 15.851 2.638  0.031  1.898  C18  A1AU5 15 
A1AU5 C22  C15 C  0 1 Y N N N N N 20.842 5.337 11.359 -2.636 1.422  1.000  C22  A1AU5 16 
A1AU5 C23  C16 C  0 1 Y N N N N N 20.839 5.640 12.736 -3.082 0.440  0.112  C23  A1AU5 17 
A1AU5 N03  N1  N  0 1 N N N N N N 19.785 6.228 13.646 -4.366 0.223  -0.397 N03  A1AU5 18 
A1AU5 N08  N2  N  0 1 N N N N N N 24.295 4.545 13.718 0.059  -1.387 -0.476 N08  A1AU5 19 
A1AU5 O10  O2  O  0 1 N N N N N N 25.272 6.917 13.106 2.038  -2.851 -0.307 O10  A1AU5 20 
A1AU5 O19  O3  O  0 1 N N N N N N 26.789 5.286 13.672 0.800  -2.156 1.749  O19  A1AU5 21 
A1AU5 O24  O4  O  0 1 N N N N N N 18.048 6.455 12.135 -5.348 1.917  0.646  O24  A1AU5 22 
A1AU5 S09  S1  S  0 1 N N N N N N 25.453 5.782 14.026 1.331  -1.886 0.459  S09  A1AU5 23 
A1AU5 CL15 CL1 CL 0 0 N N N N N N 25.537 5.255 19.634 4.670  1.815  -1.705 CL15 A1AU5 24 
A1AU5 H1   H1  H  0 1 N N N N N N 25.579 3.802 17.706 2.025  -0.143 -2.137 H1   A1AU5 25 
A1AU5 H161 H2  H  0 0 N N N N N N 25.397 8.088 19.220 4.765  2.511  1.055  H161 A1AU5 26 
A1AU5 H171 H3  H  0 0 N N N N N N 25.311 9.494 17.182 3.655  1.536  3.023  H171 A1AU5 27 
A1AU5 H201 H4  H  0 0 N N N N N N 23.990 4.081 11.071 0.621  0.572  1.210  H201 A1AU5 28 
A1AU5 H211 H5  H  0 0 N N N N N N 21.963 4.539 9.712  -0.980 2.227  2.077  H211 A1AU5 29 
A1AU5 H013 H6  H  0 0 N N N N N N 16.490 7.390 13.854 -7.075 -0.372 -0.427 H013 A1AU5 30 
A1AU5 H011 H7  H  0 0 N N N N N N 17.327 6.438 15.127 -7.532 1.347  -0.374 H011 A1AU5 31 
A1AU5 H012 H8  H  0 0 N N N N N N 17.887 8.099 14.732 -6.708 0.690  -1.808 H012 A1AU5 32 
A1AU5 H041 H9  H  0 0 N N N N N N 20.348 7.389 15.317 -4.661 -0.643 -2.296 H041 A1AU5 33 
A1AU5 H042 H10 H  0 0 N N N N N N 19.726 5.749 15.702 -5.031 -1.711 -0.909 H042 A1AU5 34 
A1AU5 H051 H11 H  0 0 N N N N N N 22.462 6.563 15.242 -2.859 -2.460 -0.908 H051 A1AU5 35 
A1AU5 H052 H12 H  0 0 N N N N N N 21.836 4.918 15.603 -2.491 -1.393 -2.296 H052 A1AU5 36 
A1AU5 H181 H13 H  0 0 N N N N N N 25.342 8.410 14.957 2.152  -0.395 2.763  H181 A1AU5 37 
A1AU5 H221 H14 H  0 0 N N N N N N 19.966 5.542 10.762 -3.332 2.154  1.384  H221 A1AU5 38 
A1AU5 H081 H15 H  0 0 N N N N N N 24.787 3.795 13.277 -0.057 -1.747 -1.369 H081 A1AU5 39 
# 
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 
A1AU5 C02  C01  SING N N 1  
A1AU5 C04  N03  SING N N 2  
A1AU5 C05  C04  SING N N 3  
A1AU5 C06  C05  SING N N 4  
A1AU5 C07  C06  DOUB Y N 5  
A1AU5 S09  N08  SING N N 6  
A1AU5 O10  S09  DOUB N N 7  
A1AU5 C12  C11  DOUB Y N 8  
A1AU5 O13  C12  SING N N 9  
A1AU5 C14  C12  SING Y N 10 
A1AU5 CL15 C14  SING N N 11 
A1AU5 C16  C14  DOUB Y N 12 
A1AU5 C17  C16  SING Y N 13 
A1AU5 C18  C17  DOUB Y N 14 
A1AU5 C11  S09  SING N N 15 
A1AU5 O19  S09  DOUB N N 16 
A1AU5 N08  C07  SING N N 17 
A1AU5 C20  C07  SING Y N 18 
A1AU5 C21  C20  DOUB Y N 19 
A1AU5 C22  C21  SING Y N 20 
A1AU5 C23  C22  DOUB Y N 21 
A1AU5 N03  C02  SING N N 22 
A1AU5 O24  C02  DOUB N N 23 
A1AU5 N03  C23  SING N N 24 
A1AU5 C06  C23  SING Y N 25 
A1AU5 C11  C18  SING Y N 26 
A1AU5 O13  H1   SING N N 27 
A1AU5 C16  H161 SING N N 28 
A1AU5 C17  H171 SING N N 29 
A1AU5 C20  H201 SING N N 30 
A1AU5 C21  H211 SING N N 31 
A1AU5 C01  H013 SING N N 32 
A1AU5 C01  H011 SING N N 33 
A1AU5 C01  H012 SING N N 34 
A1AU5 C04  H041 SING N N 35 
A1AU5 C04  H042 SING N N 36 
A1AU5 C05  H051 SING N N 37 
A1AU5 C05  H052 SING N N 38 
A1AU5 C18  H181 SING N N 39 
A1AU5 C22  H221 SING N N 40 
A1AU5 N08  H081 SING N N 41 
# 
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 
A1AU5 SMILES           ACDLabs              12.01 "Clc1cccc(c1O)S(=O)(=O)Nc1cccc2c1CCN2C(C)=O"                                                                            
A1AU5 InChI            InChI                1.06  "InChI=1S/C16H15ClN2O4S/c1-10(20)19-9-8-11-13(5-3-6-14(11)19)18-24(22,23)15-7-2-4-12(17)16(15)21/h2-7,18,21H,8-9H2,1H3" 
A1AU5 InChIKey         InChI                1.06  OIXKKLRRYRMQMK-UHFFFAOYSA-N                                                                                             
A1AU5 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCc2c(N[S](=O)(=O)c3cccc(Cl)c3O)cccc12"                                                                        
A1AU5 SMILES           CACTVS               3.385 "CC(=O)N1CCc2c(N[S](=O)(=O)c3cccc(Cl)c3O)cccc12"                                                                        
A1AU5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c1cccc2NS(=O)(=O)c3cccc(c3O)Cl"                                                                            
A1AU5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c1cccc2NS(=O)(=O)c3cccc(c3O)Cl"                                                                            
# 
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 
A1AU5 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide"    
A1AU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-chloranyl-~{N}-(1-ethanoyl-2,3-dihydroindol-4-yl)-2-oxidanyl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AU5 "Create component" 2024-06-13 RCSB 
A1AU5 "Initial release"  2024-06-19 RCSB 
# 
