data_A1AW1
# 
_chem_comp.id                                    A1AW1 
_chem_comp.name                                  "2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Cl F3 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        259.633 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW1 
_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        7HA4 
_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 
A1AW1 C1  C1  C  0 1 Y N N N N N -1.863 -11.972 -22.931 -0.957 -0.460 -0.049 C1  A1AW1 1  
A1AW1 C2  C2  C  0 1 Y N N N N N -3.115 -11.446 -23.260 -0.164 -1.591 -0.052 C2  A1AW1 2  
A1AW1 O2  O1  O  0 1 N N N N N N -0.825 -13.942 -21.599 -2.993 -2.006 -0.078 O2  A1AW1 3  
A1AW1 C3  C3  C  0 1 Y N N N N N -3.290 -10.763 -24.449 1.213  -1.471 -0.030 C3  A1AW1 4  
A1AW1 C4  C4  C  0 1 Y N N N N N -2.225 -10.579 -25.320 1.797  -0.218 -0.004 C4  A1AW1 5  
A1AW1 C5  C5  C  0 1 Y N N N N N -0.989 -11.088 -24.994 1.005  0.914  -0.001 C5  A1AW1 6  
A1AW1 C6  C6  C  0 1 Y N N N N N -0.804 -11.773 -23.812 -0.373 0.794  -0.024 C6  A1AW1 7  
A1AW1 C7  C7  C  0 1 N N N N N N -2.399 -9.844  -26.612 3.299  -0.088 0.020  C7  A1AW1 8  
A1AW1 F1  F1  F  0 1 N N N N N N -2.220 -8.537  -26.496 3.783  -0.030 -1.291 F1  A1AW1 9  
A1AW1 F2  F2  F  0 1 N N N N N N -1.531 -10.218 -27.540 3.654  1.082  0.701  F2  A1AW1 10 
A1AW1 F3  F3  F  0 1 N N N N N N -3.596 -10.012 -27.150 3.852  -1.194 0.673  F3  A1AW1 11 
A1AW1 N1  N1  N  0 1 N N N N N N -0.995 -11.873 -20.328 -3.286 -0.014 1.348  N1  A1AW1 12 
A1AW1 O1  O2  O  0 1 N N N N N N -3.030 -13.098 -20.903 -3.171 0.267  -1.101 O1  A1AW1 13 
A1AW1 S1  S1  S  0 1 N N N N N N -1.708 -12.843 -21.385 -2.712 -0.613 -0.085 S1  A1AW1 14 
A1AW1 CL1 CL1 CL 0 0 N N N N N N 0.784  -12.381 -23.468 -1.368 2.216  -0.020 CL1 A1AW1 15 
A1AW1 H2  H1  H  0 1 N N N N N N -3.948 -11.573 -22.584 -0.620 -2.570 -0.072 H2  A1AW1 16 
A1AW1 H3  H2  H  0 1 N N N N N N -4.263 -10.369 -24.702 1.833  -2.355 -0.033 H3  A1AW1 17 
A1AW1 H5  H3  H  0 1 N N N N N N -0.157 -10.950 -25.669 1.462  1.893  0.020  H5  A1AW1 18 
A1AW1 H11 H4  H  0 1 N N N N N N -0.064 -11.672 -20.634 -4.240 -0.009 1.525  H11 A1AW1 19 
A1AW1 H12 H5  H  0 1 N N N N N N -1.513 -11.021 -20.256 -2.668 0.333  2.011  H12 A1AW1 20 
# 
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 
A1AW1 N1 S1  SING N N 1  
A1AW1 S1 O1  DOUB N N 2  
A1AW1 S1 O2  DOUB N N 3  
A1AW1 S1 C1  SING N N 4  
A1AW1 C1 C2  DOUB Y N 5  
A1AW1 C1 C6  SING Y N 6  
A1AW1 C2 C3  SING Y N 7  
A1AW1 C3 C4  DOUB Y N 8  
A1AW1 C4 C5  SING Y N 9  
A1AW1 C4 C7  SING N N 10 
A1AW1 C5 C6  DOUB Y N 11 
A1AW1 C6 CL1 SING N N 12 
A1AW1 C7 F1  SING N N 13 
A1AW1 C7 F2  SING N N 14 
A1AW1 C7 F3  SING N N 15 
A1AW1 C2 H2  SING N N 16 
A1AW1 C3 H3  SING N N 17 
A1AW1 C5 H5  SING N N 18 
A1AW1 N1 H11 SING N N 19 
A1AW1 N1 H12 SING N N 20 
# 
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 
A1AW1 SMILES           ACDLabs              12.01 "O=S(N)(=O)c1ccc(cc1Cl)C(F)(F)F"                                                   
A1AW1 InChI            InChI                1.06  "InChI=1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)" 
A1AW1 InChIKey         InChI                1.06  ZKBZHFCXIXOBTJ-UHFFFAOYSA-N                                                        
A1AW1 SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(cc1Cl)C(F)(F)F"                                                 
A1AW1 SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(cc1Cl)C(F)(F)F"                                                 
A1AW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)N"                                                 
A1AW1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)N"                                                 
# 
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 
A1AW1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide" 
A1AW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-4-(trifluoromethyl)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 
A1AW1 "Create component" 2024-07-10 RCSB 
A1AW1 "Initial release"  2025-03-26 RCSB 
# 
