data_A1AG5
# 
_chem_comp.id                                    A1AG5 
_chem_comp.name                                  "8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 Cl2 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                     2024-03-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        397.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AG5 
_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        9AV5 
_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 
A1AG5 C4   C1  C  0 1 Y N N N N N 25.744 -42.645 5.569 3.329  0.632  0.664  C4   A1AG5 1  
A1AG5 C7   C2  C  0 1 Y N N N N N 23.250 -43.110 6.759 1.432  -1.356 0.043  C7   A1AG5 2  
A1AG5 C6   C3  C  0 1 Y N N N N N 23.360 -42.329 5.636 1.715  -1.022 1.353  C6   A1AG5 3  
A1AG5 C20  C4  C  0 1 Y N N N N N 20.721 -40.707 7.598 -2.691 -0.752 -0.324 C20  A1AG5 4  
A1AG5 C8   C5  C  0 1 Y N N N N N 24.418 -43.710 7.319 2.102  -0.710 -1.023 C8   A1AG5 5  
A1AG5 C18  C6  C  0 1 Y N N N N N 19.140 -39.005 6.953 -3.092 1.457  0.515  C18  A1AG5 6  
A1AG5 C16  C7  C  0 1 Y N N N N N 18.827 -41.261 6.204 -1.439 0.065  1.547  C16  A1AG5 7  
A1AG5 C19  C8  C  0 1 Y N N N N N 20.301 -39.389 7.623 -3.378 0.447  -0.388 C19  A1AG5 8  
A1AG5 C1   C9  C  0 1 Y N N N N N 26.617 -44.897 8.425 3.399  0.572  -3.065 C1   A1AG5 9  
A1AG5 C2   C10 C  0 1 Y N N N N N 26.796 -44.093 7.342 3.711  0.943  -1.786 C2   A1AG5 10 
A1AG5 C3   C11 C  0 1 Y N N N N N 25.684 -43.470 6.732 3.053  0.294  -0.731 C3   A1AG5 11 
A1AG5 C5   C12 C  0 1 Y N N N N N 24.589 -42.116 5.039 2.644  -0.047 1.669  C5   A1AG5 12 
A1AG5 N9   N1  N  0 1 Y N N N N N 24.253 -44.519 8.408 1.838  -1.023 -2.293 N9   A1AG5 13 
A1AG5 C10  C13 C  0 1 Y N N N N N 25.336 -45.082 8.916 2.455  -0.428 -3.285 C10  A1AG5 14 
A1AG5 N11  N2  N  0 1 N N N N N N 22.034 -43.345 7.447 0.486  -2.331 -0.228 N11  A1AG5 15 
A1AG5 S12  S1  S  0 1 N N N N N N 20.540 -43.301 6.790 -0.855 -2.474 0.732  S12  A1AG5 16 
A1AG5 O13  O1  O  0 1 N N N N N N 19.717 -44.096 7.650 -1.689 -3.445 0.114  O13  A1AG5 17 
A1AG5 O14  O2  O  0 1 N N N N N N 20.661 -43.651 5.407 -0.382 -2.592 2.067  O14  A1AG5 18 
A1AG5 C15  C14 C  0 1 Y N N N N N 19.979 -41.633 6.879 -1.724 -0.944 0.645  C15  A1AG5 19 
A1AG5 C17  C15 C  0 1 Y N N N N N 18.411 -39.943 6.245 -2.120 1.265  1.481  C17  A1AG5 20 
A1AG5 CL21 CL1 CL 0 0 N N N N N N 21.285 -38.223 8.451 -4.597 0.686  -1.601 CL21 A1AG5 21 
A1AG5 CL22 CL2 CL 0 0 N N N N N N 18.559 -37.367 7.013 -3.953 2.962  0.435  CL22 A1AG5 22 
A1AG5 C23  C16 C  0 1 N N N N N N 27.035 -42.205 4.949 4.316  1.666  1.001  C23  A1AG5 23 
A1AG5 O24  O3  O  0 1 N N N N N N 27.134 -41.092 4.452 4.983  2.179  0.123  O24  A1AG5 24 
A1AG5 O25  O4  O  0 1 N N N N N N 28.011 -43.060 4.971 4.483  2.047  2.284  O25  A1AG5 25 
A1AG5 H29  H1  H  0 1 N N N N N N 22.476 -41.875 5.213 1.191  -1.528 2.150  H29  A1AG5 26 
A1AG5 H34  H2  H  0 1 N N N N N N 21.611 -41.010 8.129 -2.913 -1.540 -1.028 H34  A1AG5 27 
A1AG5 H32  H3  H  0 1 N N N N N N 18.259 -41.994 5.651 -0.681 -0.084 2.302  H32  A1AG5 28 
A1AG5 H26  H4  H  0 1 N N N N N N 27.460 -45.383 8.894 3.892  1.045  -3.901 H26  A1AG5 29 
A1AG5 H27  H5  H  0 1 N N N N N N 27.789 -43.931 6.948 4.443  1.714  -1.594 H27  A1AG5 30 
A1AG5 H28  H6  H  0 1 N N N N N N 24.644 -41.522 4.138 2.841  0.189  2.704  H28  A1AG5 31 
A1AG5 H30  H7  H  0 1 N N N N N N 25.213 -45.730 9.771 2.217  -0.712 -4.299 H30  A1AG5 32 
A1AG5 H31  H8  H  0 1 N N N N N N 22.124 -44.263 7.834 0.610  -2.930 -0.981 H31  A1AG5 33 
A1AG5 H33  H9  H  0 1 N N N N N N 17.514 -39.645 5.722 -1.894 2.054  2.183  H33  A1AG5 34 
A1AG5 H35  H10 H  0 1 N N N N N N 28.775 -42.681 4.552 5.145  2.731  2.457  H35  A1AG5 35 
# 
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 
A1AG5 C1  C10  DOUB Y N 1  
A1AG5 C1  C2   SING Y N 2  
A1AG5 C2  C3   DOUB Y N 3  
A1AG5 C3  C8   SING Y N 4  
A1AG5 C3  C4   SING Y N 5  
A1AG5 C4  C5   DOUB Y N 6  
A1AG5 C4  C23  SING N N 7  
A1AG5 C5  C6   SING Y N 8  
A1AG5 C6  C7   DOUB Y N 9  
A1AG5 C7  C8   SING Y N 10 
A1AG5 C7  N11  SING N N 11 
A1AG5 C8  N9   DOUB Y N 12 
A1AG5 N9  C10  SING Y N 13 
A1AG5 N11 S12  SING N N 14 
A1AG5 S12 O13  DOUB N N 15 
A1AG5 S12 O14  DOUB N N 16 
A1AG5 S12 C15  SING N N 17 
A1AG5 C15 C20  DOUB Y N 18 
A1AG5 C15 C16  SING Y N 19 
A1AG5 C16 C17  DOUB Y N 20 
A1AG5 C17 C18  SING Y N 21 
A1AG5 C18 C19  DOUB Y N 22 
A1AG5 C18 CL22 SING N N 23 
A1AG5 C19 C20  SING Y N 24 
A1AG5 C19 CL21 SING N N 25 
A1AG5 C23 O24  DOUB N N 26 
A1AG5 C23 O25  SING N N 27 
A1AG5 C6  H29  SING N N 28 
A1AG5 C20 H34  SING N N 29 
A1AG5 C16 H32  SING N N 30 
A1AG5 C1  H26  SING N N 31 
A1AG5 C2  H27  SING N N 32 
A1AG5 C5  H28  SING N N 33 
A1AG5 C10 H30  SING N N 34 
A1AG5 N11 H31  SING N N 35 
A1AG5 C17 H33  SING N N 36 
A1AG5 O25 H35  SING N N 37 
# 
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 
A1AG5 SMILES           ACDLabs              12.01 "Clc1ccc(cc1Cl)S(=O)(=O)Nc1ccc(c2cccnc12)C(=O)O"                                                                         
A1AG5 InChI            InChI                1.06  "InChI=1S/C16H10Cl2N2O4S/c17-12-5-3-9(8-13(12)18)25(23,24)20-14-6-4-11(16(21)22)10-2-1-7-19-15(10)14/h1-8,20H,(H,21,22)" 
A1AG5 InChIKey         InChI                1.06  FOXJHCVTBQEFGO-UHFFFAOYSA-N                                                                                              
A1AG5 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)c3ncccc13"                                                                     
A1AG5 SMILES           CACTVS               3.385 "OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)c3ncccc13"                                                                     
A1AG5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccc(c2nc1)NS(=O)(=O)c3ccc(c(c3)Cl)Cl)C(=O)O"                                                                     
A1AG5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccc(c2nc1)NS(=O)(=O)c3ccc(c(c3)Cl)Cl)C(=O)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 
A1AG5 "SYSTEMATIC NAME" ACDLabs              12.01 "8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic acid" 
A1AG5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "8-[(3,4-dichlorophenyl)sulfonylamino]quinoline-5-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 
A1AG5 "Create component" 2024-03-04 RCSB 
A1AG5 "Initial release"  2024-11-27 RCSB 
# 
