data_A1ED7
# 
_chem_comp.id                                    A1ED7 
_chem_comp.name                                  1,3,4-thiadiazol-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H3 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Aminothiadiazole 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-18 
_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                        101.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ED7 
_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        9JZ6 
_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 
A1ED7 N1 N1 N 0 1 N N N N N N 39.239 -17.172 13.303 2.211  -0.049 -0.000 N1 A1ED7 1 
A1ED7 N3 N2 N 0 1 Y N N N N N 37.156 -14.377 12.807 -1.107 -1.197 0.000  N3 A1ED7 2 
A1ED7 C1 C1 C 0 1 Y N N N N N 38.312 -16.216 13.369 0.828  -0.166 -0.000 C1 A1ED7 3 
A1ED7 C2 C2 C 0 1 Y N N N N N 36.562 -14.699 13.904 -1.638 -0.018 0.000  C2 A1ED7 4 
A1ED7 N2 N3 N 0 1 Y N N N N N 38.180 -15.249 12.480 0.151  -1.278 -0.000 N2 A1ED7 5 
A1ED7 S1 S1 S 0 1 Y N N N N N 37.152 -16.130 14.659 -0.329 1.166  0.000  S1 A1ED7 6 
A1ED7 H1 H1 H 0 1 N N N N N N 39.802 -17.036 12.488 2.623  0.829  -0.000 H1 A1ED7 7 
A1ED7 H2 H2 H 0 1 N N N N N N 39.817 -17.132 14.118 2.765  -0.845 0.004  H2 A1ED7 8 
A1ED7 H3 H3 H 0 1 N N N N N N 35.754 -14.115 14.319 -2.696 0.203  0.000  H3 A1ED7 9 
# 
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 
A1ED7 N2 N3 SING Y N 1 
A1ED7 N2 C1 DOUB Y N 2 
A1ED7 N3 C2 DOUB Y N 3 
A1ED7 N1 C1 SING N N 4 
A1ED7 C1 S1 SING Y N 5 
A1ED7 C2 S1 SING Y N 6 
A1ED7 N1 H1 SING N N 7 
A1ED7 N1 H2 SING N N 8 
A1ED7 C2 H3 SING N N 9 
# 
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 
A1ED7 InChI            InChI                1.06  "InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)" 
A1ED7 InChIKey         InChI                1.06  QUKGLNCXGVWCJX-UHFFFAOYSA-N                    
A1ED7 SMILES_CANONICAL CACTVS               3.385 Nc1scnn1                                       
A1ED7 SMILES           CACTVS               3.385 Nc1scnn1                                       
A1ED7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nnc(s1)N"                                   
A1ED7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nnc(s1)N"                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1ED7 
_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        1,3,4-thiadiazol-2-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ED7 "Create component" 2024-10-18 PDBC 
A1ED7 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED7 
_pdbx_chem_comp_synonyms.name         Aminothiadiazole 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
