data_A1AU1
# 
_chem_comp.id                                    A1AU1 
_chem_comp.name                                  "3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 Cl2 F N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-12 
_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                        387.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AU1 
_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        9C84 
_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 
A1AU1 N11  N1  N  0 1 Y N N N N N 19.837 6.510  14.525 -5.736 -0.440 -0.571 N11  A1AU1 1  
A1AU1 C13  C1  C  0 1 Y N N N N N 21.262 5.784  12.719 -3.725 0.778  -0.502 C13  A1AU1 2  
A1AU1 C14  C2  C  0 1 Y N N N N N 21.478 5.582  11.329 -3.013 1.981  -0.643 C14  A1AU1 3  
A1AU1 C16  C3  C  0 1 Y N N N N N 22.679 5.050  10.871 -1.666 2.000  -0.424 C16  A1AU1 4  
A1AU1 O18  O1  O  0 1 N N N N N N 25.854 6.576  13.339 0.803  -2.733 1.687  O18  A1AU1 5  
A1AU1 C19  C4  C  0 1 Y N N N N N 25.452 7.694  16.176 2.048  0.689  1.155  C19  A1AU1 6  
A1AU1 C20  C5  C  0 1 Y N N N N N 25.267 8.246  17.424 3.063  1.372  0.509  C20  A1AU1 7  
A1AU1 C22  C6  C  0 1 Y N N N N N 25.177 7.432  18.534 3.652  0.834  -0.621 C22  A1AU1 8  
A1AU1 C23  C7  C  0 1 Y N N N N N 25.271 6.058  18.396 3.227  -0.388 -1.108 C23  A1AU1 9  
A1AU1 C02  C8  C  0 1 Y N N N N N 25.458 5.485  17.138 2.208  -1.075 -0.461 C02  A1AU1 10 
A1AU1 C03  C9  C  0 1 Y N N N N N 25.549 6.321  16.043 1.620  -0.533 0.671  C03  A1AU1 11 
A1AU1 C07  C10 C  0 1 Y N N N N N 23.456 4.917  13.145 -1.643 -0.355 0.085  C07  A1AU1 12 
A1AU1 C08  C11 C  0 1 Y N N N N N 22.226 5.457  13.606 -3.033 -0.405 -0.133 C08  A1AU1 13 
A1AU1 C09  C12 C  0 1 Y N N N N N 22.007 5.657  14.969 -3.770 -1.593 0.001  C09  A1AU1 14 
A1AU1 C10  C13 C  0 1 Y N N N N N 20.808 6.182  15.405 -5.113 -1.559 -0.228 C10  A1AU1 15 
A1AU1 C12  C14 C  0 1 Y N N N N N 20.022 6.325  13.203 -5.111 0.705  -0.715 C12  A1AU1 16 
A1AU1 C17  C15 C  0 1 Y N N N N N 23.673 4.714  11.789 -0.979 0.845  -0.063 C17  A1AU1 17 
A1AU1 F15  F1  F  0 1 N N N N N N 20.488 5.921  10.463 -3.659 3.114  -0.993 F15  A1AU1 18 
A1AU1 N06  N2  N  0 1 N N N N N N 24.459 4.561  14.127 -0.945 -1.507 0.448  N06  A1AU1 19 
A1AU1 O01  O2  O  0 1 N N N N N N 25.558 4.088  16.936 1.788  -2.276 -0.938 O01  A1AU1 20 
A1AU1 O05  O3  O  0 1 N N N N N N 27.020 4.839  14.372 -0.094 -0.573 2.568  O05  A1AU1 21 
A1AU1 S04  S1  S  0 1 N N N N N N 25.778 5.587  14.413 0.332  -1.406 1.499  S04  A1AU1 22 
A1AU1 CL21 CL1 CL 0 0 N N N N N N 25.144 10.012 17.605 3.598  2.908  1.118  CL21 A1AU1 23 
A1AU1 CL24 CL2 CL 0 0 N N N N N N 25.137 5.070  19.865 3.966  -1.062 -2.526 CL24 A1AU1 24 
A1AU1 H161 H1  H  0 0 N N N N N N 22.840 4.899  9.814  -1.124 2.928  -0.535 H161 A1AU1 25 
A1AU1 H191 H2  H  0 0 N N N N N N 25.521 8.330  15.306 1.592  1.109  2.039  H191 A1AU1 26 
A1AU1 H221 H3  H  0 0 N N N N N N 25.033 7.867  19.512 4.444  1.370  -1.124 H221 A1AU1 27 
A1AU1 H091 H4  H  0 0 N N N N N N 22.776 5.401  15.683 -3.282 -2.515 0.281  H091 A1AU1 28 
A1AU1 H101 H5  H  0 0 N N N N N N 20.644 6.332  16.462 -5.685 -2.469 -0.126 H101 A1AU1 29 
A1AU1 H121 H6  H  0 0 N N N N N N 19.238 6.584  12.507 -5.662 1.590  -0.996 H121 A1AU1 30 
A1AU1 H171 H7  H  0 0 N N N N N N 24.609 4.297  11.446 0.087  0.889  0.104  H171 A1AU1 31 
A1AU1 H061 H8  H  0 0 N N N N N N 23.982 4.456  15.000 -1.207 -2.368 0.085  H061 A1AU1 32 
A1AU1 H1   H9  H  0 1 N N N N N N 25.479 3.640  17.770 2.264  -3.034 -0.570 H1   A1AU1 33 
# 
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 
A1AU1 C02  O01  SING N N 1  
A1AU1 C03  C02  DOUB Y N 2  
A1AU1 O05  S04  DOUB N N 3  
A1AU1 C07  N06  SING N N 4  
A1AU1 C08  C07  DOUB Y N 5  
A1AU1 C09  C08  SING Y N 6  
A1AU1 C10  C09  DOUB Y N 7  
A1AU1 N11  C10  SING Y N 8  
A1AU1 C12  N11  DOUB Y N 9  
A1AU1 C13  C12  SING Y N 10 
A1AU1 C14  C13  DOUB Y N 11 
A1AU1 F15  C14  SING N N 12 
A1AU1 C16  C14  SING Y N 13 
A1AU1 C17  C16  DOUB Y N 14 
A1AU1 N06  S04  SING N N 15 
A1AU1 O18  S04  DOUB N N 16 
A1AU1 S04  C03  SING N N 17 
A1AU1 C19  C03  SING Y N 18 
A1AU1 C20  C19  DOUB Y N 19 
A1AU1 CL21 C20  SING N N 20 
A1AU1 C22  C20  SING Y N 21 
A1AU1 C23  C22  DOUB Y N 22 
A1AU1 CL24 C23  SING N N 23 
A1AU1 C02  C23  SING Y N 24 
A1AU1 C07  C17  SING Y N 25 
A1AU1 C08  C13  SING Y N 26 
A1AU1 C16  H161 SING N N 27 
A1AU1 C19  H191 SING N N 28 
A1AU1 C22  H221 SING N N 29 
A1AU1 C09  H091 SING N N 30 
A1AU1 C10  H101 SING N N 31 
A1AU1 C12  H121 SING N N 32 
A1AU1 C17  H171 SING N N 33 
A1AU1 N06  H061 SING N N 34 
A1AU1 O01  H1   SING N N 35 
# 
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 
A1AU1 SMILES           ACDLabs              12.01 "Clc1cc(c(O)c(Cl)c1)S(=O)(=O)Nc1ccc(F)c2cnccc21"                                                              
A1AU1 InChI            InChI                1.06  "InChI=1S/C15H9Cl2FN2O3S/c16-8-5-11(17)15(21)14(6-8)24(22,23)20-13-2-1-12(18)10-7-19-4-3-9(10)13/h1-7,20-21H" 
A1AU1 InChIKey         InChI                1.06  WUOPNKAKZGINIW-UHFFFAOYSA-N                                                                                   
A1AU1 SMILES_CANONICAL CACTVS               3.385 "Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c3cnccc23"                                                              
A1AU1 SMILES           CACTVS               3.385 "Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c3cnccc23"                                                              
A1AU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)Cl)F"                                                                
A1AU1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)Cl)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 
A1AU1 "SYSTEMATIC NAME" ACDLabs              12.01 "3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide"            
A1AU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3,5-bis(chloranyl)-~{N}-(8-fluoranylisoquinolin-5-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 
A1AU1 "Create component" 2024-06-12 RCSB 
A1AU1 "Initial release"  2024-06-19 RCSB 
# 
