data_A1AYN
# 
_chem_comp.id                                    A1AYN 
_chem_comp.name                                  2,5-dichlorothiophene-3-sulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H3 Cl2 N O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_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                        232.108 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYN 
_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        7HB9 
_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 
A1AYN C1  C1  C  0 1 Y N N N N N -13.189 -20.967 -24.923 0.238  -0.255 0.042  C1  A1AYN 1  
A1AYN C2  C2  C  0 1 Y N N N N N -13.513 -22.145 -24.208 -0.943 -0.979 0.037  C2  A1AYN 2  
A1AYN C3  C3  C  0 1 Y N N N N N -12.436 -23.114 -24.225 -2.054 -0.241 -0.001 C3  A1AYN 3  
A1AYN C4  C4  C  0 1 Y N N N N N -11.848 -21.029 -25.488 0.085  1.070  0.009  C4  A1AYN 4  
A1AYN N1  N1  N  0 1 N N N N N N -15.720 -20.017 -24.605 2.585  -0.679 -1.331 N1  A1AYN 5  
A1AYN O1  O1  O  0 1 N N N N N N -13.793 -18.572 -24.203 2.556  -0.362 1.117  O1  A1AYN 6  
A1AYN O2  O2  O  0 1 N N N N N N -14.354 -19.301 -26.491 1.586  -2.427 0.096  O2  A1AYN 7  
A1AYN S1  S1  S  0 1 N N N N N N -14.257 -19.592 -25.089 1.822  -1.026 0.097  S1  A1AYN 8  
A1AYN S2  S2  S  0 1 Y N N N N N -11.067 -22.530 -25.113 -1.628 1.466  -0.033 S2  A1AYN 9  
A1AYN CL1 CL1 CL 0 0 N N N N N N -12.370 -24.680 -23.504 -3.673 -0.868 -0.017 CL1 A1AYN 10 
A1AYN CL2 CL2 CL 0 0 N N N N N N -11.039 -19.847 -26.425 1.380  2.227  0.006  CL2 A1AYN 11 
A1AYN H2  H1  H  0 1 N N N N N N -14.456 -22.304 -23.707 -0.964 -2.059 0.062  H2  A1AYN 12 
A1AYN H12 H2  H  0 1 N N N N N N -16.076 -20.733 -25.206 3.479  -1.016 -1.497 H12 A1AYN 13 
A1AYN H11 H3  H  0 1 N N N N N N -15.674 -20.362 -23.668 2.139  -0.138 -2.001 H11 A1AYN 14 
# 
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 
A1AYN N1 S1  SING N N 1  
A1AYN S1 O1  DOUB N N 2  
A1AYN S1 O2  DOUB N N 3  
A1AYN S1 C1  SING N N 4  
A1AYN C1 C2  SING Y N 5  
A1AYN C1 C4  DOUB Y N 6  
A1AYN C2 C3  DOUB Y N 7  
A1AYN C3 CL1 SING N N 8  
A1AYN C3 S2  SING Y N 9  
A1AYN S2 C4  SING Y N 10 
A1AYN C4 CL2 SING N N 11 
A1AYN C2 H2  SING N N 12 
A1AYN N1 H12 SING N N 13 
A1AYN N1 H11 SING N N 14 
# 
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 
A1AYN SMILES           ACDLabs              12.01 "Clc1cc(c(Cl)s1)S(=O)(N)=O"                                       
A1AYN InChI            InChI                1.06  "InChI=1S/C4H3Cl2NO2S2/c5-3-1-2(4(6)10-3)11(7,8)9/h1H,(H2,7,8,9)" 
A1AYN InChIKey         InChI                1.06  BUQKISCVZMIFEF-UHFFFAOYSA-N                                       
A1AYN SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1cc(Cl)sc1Cl"                                       
A1AYN SMILES           CACTVS               3.385 "N[S](=O)(=O)c1cc(Cl)sc1Cl"                                       
A1AYN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c(sc1Cl)Cl)S(=O)(=O)N"                                       
A1AYN SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c(sc1Cl)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 
A1AYN "SYSTEMATIC NAME" ACDLabs              12.01 2,5-dichlorothiophene-3-sulfonamide         
A1AYN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,5-bis(chloranyl)thiophene-3-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYN "Create component" 2024-07-11 RCSB 
A1AYN "Initial release"  2025-03-26 RCSB 
# 
