data_A1AG4
# 
_chem_comp.id                                    A1AG4 
_chem_comp.name                                  "4-(3,4-dichlorobenzene-1-sulfonamido)-2-fluorobenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 Cl2 F N 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                        364.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AG4 
_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        9AV4 
_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 
A1AG4 C4   C1  C  0 1 Y N N N N N 25.501 -43.518 5.380 3.198  0.414  0.994  C4   A1AG4 1  
A1AG4 C7   C2  C  0 1 Y N N N N N 23.201 -42.469 4.241 2.003  0.412  -1.517 C7   A1AG4 2  
A1AG4 C6   C3  C  0 1 Y N N N N N 23.110 -43.307 5.344 1.620  1.336  -0.549 C6   A1AG4 3  
A1AG4 C13  C4  C  0 1 Y N N N N N 20.543 -40.862 5.977 -2.476 0.721  -0.472 C13  A1AG4 4  
A1AG4 C20  C5  C  0 1 N N N N N N 26.967 -42.336 3.757 4.636  -1.509 0.343  C20  A1AG4 5  
A1AG4 C16  C6  C  0 1 Y N N N N N 18.442 -40.081 4.333 -1.859 -1.005 1.600  C16  A1AG4 6  
A1AG4 F1   F1  F  0 1 N N N N N N 24.496 -41.339 2.696 3.351  -1.421 -2.166 F1   A1AG4 7  
A1AG4 C2   C7  C  0 1 Y N N N N N 24.438 -42.174 3.746 2.976  -0.522 -1.229 C2   A1AG4 8  
A1AG4 C3   C8  C  0 1 Y N N N N N 25.617 -42.670 4.281 3.588  -0.524 0.032  C3   A1AG4 9  
A1AG4 C5   C9  C  0 1 Y N N N N N 24.265 -43.836 5.905 2.226  1.328  0.705  C5   A1AG4 10 
A1AG4 N8   N1  N  0 1 N N N N N N 21.838 -43.575 5.930 0.639  2.276  -0.839 N8   A1AG4 11 
A1AG4 S9   S1  S  0 1 N N N N N N 20.379 -43.477 5.199 -0.585 2.556  0.240  S9   A1AG4 12 
A1AG4 O10  O1  O  0 1 N N N N N N 19.476 -44.167 6.068 0.035  2.810  1.493  O10  A1AG4 13 
A1AG4 O11  O2  O  0 1 N N N N N N 20.521 -43.918 3.846 -1.473 3.470  -0.388 O11  A1AG4 14 
A1AG4 C12  C10 C  0 1 Y N N N N N 19.905 -41.779 5.152 -1.474 1.045  0.423  C12  A1AG4 15 
A1AG4 C14  C11 C  0 1 Y N N N N N 20.113 -39.547 5.970 -3.174 -0.465 -0.329 C14  A1AG4 16 
A1AG4 C15  C12 C  0 1 Y N N N N N 19.042 -39.165 5.172 -2.865 -1.329 0.708  C15  A1AG4 17 
A1AG4 C17  C13 C  0 1 Y N N N N N 18.875 -41.390 4.313 -1.169 0.186  1.462  C17  A1AG4 18 
A1AG4 CL18 CL1 CL 0 0 N N N N N N 18.390 -37.556 5.247 -3.739 -2.817 0.889  CL18 A1AG4 19 
A1AG4 CL19 CL2 CL 0 0 N N N N N N 20.978 -38.373 6.918 -4.437 -0.870 -1.449 CL19 A1AG4 20 
A1AG4 O21  O3  O  0 1 N N N N N N 27.886 -43.142 3.765 4.972  -2.324 -0.494 O21  A1AG4 21 
A1AG4 O22  O4  O  0 1 N N N N N N 27.084 -41.127 3.289 5.222  -1.509 1.557  O22  A1AG4 22 
A1AG4 H23  H1  H  0 1 N N N N N N 26.392 -43.933 5.828 3.665  0.413  1.968  H23  A1AG4 23 
A1AG4 H25  H2  H  0 1 N N N N N N 22.312 -42.059 3.785 1.537  0.425  -2.491 H25  A1AG4 24 
A1AG4 H27  H3  H  0 1 N N N N N N 21.360 -41.170 6.613 -2.717 1.395  -1.281 H27  A1AG4 25 
A1AG4 H28  H4  H  0 1 N N N N N N 17.631 -39.772 3.690 -1.620 -1.676 2.412  H28  A1AG4 26 
A1AG4 H24  H5  H  0 1 N N N N N N 24.196 -44.499 6.755 1.925  2.048  1.452  H24  A1AG4 27 
A1AG4 H26  H6  H  0 1 N N N N N N 21.899 -44.517 6.259 0.671  2.770  -1.674 H26  A1AG4 28 
A1AG4 H29  H7  H  0 1 N N N N N N 18.414 -42.106 3.648 -0.384 0.439  2.159  H29  A1AG4 29 
A1AG4 H30  H8  H  0 1 N N N N N N 27.969 -40.994 2.972 5.905  -2.175 1.715  H30  A1AG4 30 
# 
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 
A1AG4 F1  C2   SING N N 1  
A1AG4 C2  C7   DOUB Y N 2  
A1AG4 C2  C3   SING Y N 3  
A1AG4 C3  C4   DOUB Y N 4  
A1AG4 C3  C20  SING N N 5  
A1AG4 C4  C5   SING Y N 6  
A1AG4 C5  C6   DOUB Y N 7  
A1AG4 C6  C7   SING Y N 8  
A1AG4 C6  N8   SING N N 9  
A1AG4 N8  S9   SING N N 10 
A1AG4 S9  O10  DOUB N N 11 
A1AG4 S9  O11  DOUB N N 12 
A1AG4 S9  C12  SING N N 13 
A1AG4 C12 C17  DOUB Y N 14 
A1AG4 C12 C13  SING Y N 15 
A1AG4 C13 C14  DOUB Y N 16 
A1AG4 C14 C15  SING Y N 17 
A1AG4 C14 CL19 SING N N 18 
A1AG4 C15 C16  DOUB Y N 19 
A1AG4 C15 CL18 SING N N 20 
A1AG4 C16 C17  SING Y N 21 
A1AG4 C20 O21  DOUB N N 22 
A1AG4 C20 O22  SING N N 23 
A1AG4 C4  H23  SING N N 24 
A1AG4 C7  H25  SING N N 25 
A1AG4 C13 H27  SING N N 26 
A1AG4 C16 H28  SING N N 27 
A1AG4 C5  H24  SING N N 28 
A1AG4 N8  H26  SING N N 29 
A1AG4 C17 H29  SING N N 30 
A1AG4 O22 H30  SING N N 31 
# 
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 
A1AG4 SMILES           ACDLabs              12.01 "Clc1ccc(cc1Cl)S(=O)(=O)Nc1ccc(C(=O)O)c(F)c1"                                                              
A1AG4 InChI            InChI                1.06  "InChI=1S/C13H8Cl2FNO4S/c14-10-4-2-8(6-11(10)15)22(20,21)17-7-1-3-9(13(18)19)12(16)5-7/h1-6,17H,(H,18,19)" 
A1AG4 InChIKey         InChI                1.06  MZRQIERHJHPZRP-UHFFFAOYSA-N                                                                                
A1AG4 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1F"                                                            
A1AG4 SMILES           CACTVS               3.385 "OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1F"                                                            
A1AG4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NS(=O)(=O)c2ccc(c(c2)Cl)Cl)F)C(=O)O"                                                            
A1AG4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NS(=O)(=O)c2ccc(c(c2)Cl)Cl)F)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 
A1AG4 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(3,4-dichlorobenzene-1-sulfonamido)-2-fluorobenzoic acid"     
A1AG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3,4-dichlorophenyl)sulfonylamino]-2-fluoranyl-benzoic 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 
A1AG4 "Create component" 2024-03-04 RCSB 
A1AG4 "Initial release"  2024-11-27 RCSB 
# 
