data_A1EFE
# 
_chem_comp.id                                    A1EFE 
_chem_comp.name                                  2,1,3-benzothiadiazol-5-ylmethanol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "89795-51-7 " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        166.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFE 
_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        9KEY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EFE N1 N1 N 0 1 Y N N N N N 38.318 -17.759 25.277 -2.207 0.976  0.171  N1 A1EFE 1  
A1EFE C4 C1 C 0 1 Y N N N N N 39.957 -18.090 23.665 -0.554 -0.578 -0.129 C4 A1EFE 2  
A1EFE C5 C2 C 0 1 Y N N N N N 38.805 -17.349 24.087 -0.899 0.832  0.030  C5 A1EFE 3  
A1EFE C6 C3 C 0 1 Y N N N N N 38.306 -16.303 23.280 0.146  1.791  0.010  C6 A1EFE 4  
A1EFE C7 C4 C 0 1 Y N N N N N 38.960 -16.026 22.095 1.429  1.388  -0.153 C7 A1EFE 5  
A1EFE C1 C5 C 0 1 N N N N N N 40.745 -16.395 20.359 3.204  -0.347 -0.482 C1 A1EFE 6  
A1EFE C2 C6 C 0 1 Y N N N N N 40.075 -16.737 21.664 1.758  0.041  -0.304 C2 A1EFE 7  
A1EFE C3 C7 C 0 1 Y N N N N N 40.591 -17.773 22.444 0.810  -0.927 -0.295 C3 A1EFE 8  
A1EFE N2 N2 N 0 1 Y N N N N N 40.328 -19.053 24.533 -1.643 -1.329 -0.087 N2 A1EFE 9  
A1EFE O1 O1 O 0 1 N N N N N N 41.574 -17.461 19.926 3.793  -0.587 0.798  O1 A1EFE 10 
A1EFE S1 S1 S 0 1 Y N N N N N 39.293 -18.950 25.768 -2.889 -0.421 0.116  S1 A1EFE 11 
A1EFE H1 H1 H 0 1 N N N N N N 37.438 -15.736 23.581 -0.082 2.841  0.125  H1 A1EFE 12 
A1EFE H2 H2 H 0 1 N N N N N N 38.589 -15.222 21.476 2.216  2.128  -0.166 H2 A1EFE 13 
A1EFE H3 H3 H 0 1 N N N N N N 41.359 -15.492 20.494 3.266  -1.252 -1.086 H3 A1EFE 14 
A1EFE H4 H4 H 0 1 N N N N N N 39.975 -16.204 19.597 3.738  0.461  -0.982 H4 A1EFE 15 
A1EFE H5 H5 H 0 1 N N N N N N 41.461 -18.323 22.119 1.093  -1.962 -0.415 H5 A1EFE 16 
A1EFE H6 H6 H 0 1 N N N N N N 41.987 -17.227 19.103 4.725  -0.842 0.760  H6 A1EFE 17 
# 
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 
A1EFE O1 C1 SING N N 1  
A1EFE C1 C2 SING N N 2  
A1EFE C2 C7 SING Y N 3  
A1EFE C2 C3 DOUB Y N 4  
A1EFE C7 C6 DOUB Y N 5  
A1EFE C3 C4 SING Y N 6  
A1EFE C6 C5 SING Y N 7  
A1EFE C4 C5 SING Y N 8  
A1EFE C4 N2 DOUB Y N 9  
A1EFE C5 N1 DOUB Y N 10 
A1EFE N2 S1 SING Y N 11 
A1EFE N1 S1 SING Y N 12 
A1EFE C6 H1 SING N N 13 
A1EFE C7 H2 SING N N 14 
A1EFE C1 H3 SING N N 15 
A1EFE C1 H4 SING N N 16 
A1EFE C3 H5 SING N N 17 
A1EFE O1 H6 SING N N 18 
# 
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 
A1EFE InChI            InChI                1.06  "InChI=1S/C7H6N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2" 
A1EFE InChIKey         InChI                1.06  XJUBKVSCNJIWMB-UHFFFAOYSA-N                                   
A1EFE SMILES_CANONICAL CACTVS               3.385 OCc1ccc2nsnc2c1                                               
A1EFE SMILES           CACTVS               3.385 OCc1ccc2nsnc2c1                                               
A1EFE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CO)nsn2"                                           
A1EFE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CO)nsn2"                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EFE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        2,1,3-benzothiadiazol-5-ylmethanol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EFE "Create component" 2024-11-08 PDBC 
A1EFE "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EFE 
_pdbx_chem_comp_synonyms.name         "89795-51-7 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
