data_A1CDY
# 
_chem_comp.id                                    A1CDY 
_chem_comp.name                                  N,5-dimethyl-1,3,4-thiadiazol-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        129.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CDY 
_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        7IAV 
_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 
A1CDY C6  C1 C 0 1 Y N N N N N 17.148 -30.522 35.534 1.610  -0.250 -0.002 C6  A1CDY 1  
A1CDY C7  C2 C 0 1 N N N N N N 17.861 -29.212 35.485 3.117  -0.259 0.000  C7  A1CDY 2  
A1CDY C1  C3 C 0 1 N N N N N N 14.761 -34.654 35.447 -3.230 -0.470 -0.003 C1  A1CDY 3  
A1CDY C3  C4 C 0 1 Y N N N N N 16.041 -32.602 35.134 -0.833 0.124  0.004  C3  A1CDY 4  
A1CDY N2  N1 N 0 1 N N N N N N 15.465 -33.683 34.636 -2.159 0.529  0.003  N2  A1CDY 5  
A1CDY N4  N2 N 0 1 Y N N N N N 16.123 -32.328 36.407 -0.405 -1.106 -0.000 N4  A1CDY 6  
A1CDY N5  N3 N 0 1 Y N N N N N 16.774 -31.105 36.632 0.843  -1.291 0.001  N5  A1CDY 7  
A1CDY S8  S1 S 0 1 Y N N N N N 16.741 -31.412 34.102 0.580  1.183  -0.001 S8  A1CDY 8  
A1CDY H7B H1 H 0 1 N N N N N N 18.062 -28.943 34.438 3.482  -0.265 -1.027 H7B A1CDY 9  
A1CDY H7A H2 H 0 1 N N N N N N 17.234 -28.436 35.949 3.485  0.631  0.512  H7A A1CDY 10 
A1CDY H7C H3 H 0 1 N N N N N N 18.812 -29.291 36.032 3.474  -1.149 0.518  H7C A1CDY 11 
A1CDY H1B H4 H 0 1 N N N N N N 14.373 -35.458 34.804 -4.197 0.033  -0.003 H1B A1CDY 12 
A1CDY H1C H5 H 0 1 N N N N N N 15.451 -35.080 36.190 -3.144 -1.091 -0.895 H1C A1CDY 13 
A1CDY H1A H6 H 0 1 N N N N N N 13.924 -34.162 35.964 -3.147 -1.097 0.885  H1A A1CDY 14 
A1CDY H2  H7 H 0 1 N N N N N N 14.802 -33.355 33.963 -2.378 1.474  0.005  H2  A1CDY 15 
# 
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 
A1CDY S8 C3  SING Y N 1  
A1CDY S8 C6  SING Y N 2  
A1CDY N2 C3  SING N N 3  
A1CDY N2 C1  SING N N 4  
A1CDY C3 N4  DOUB Y N 5  
A1CDY C7 C6  SING N N 6  
A1CDY C6 N5  DOUB Y N 7  
A1CDY N4 N5  SING Y N 8  
A1CDY C7 H7B SING N N 9  
A1CDY C7 H7A SING N N 10 
A1CDY C7 H7C SING N N 11 
A1CDY C1 H1B SING N N 12 
A1CDY C1 H1C SING N N 13 
A1CDY C1 H1A SING N N 14 
A1CDY N2 H2  SING N N 15 
# 
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 
A1CDY SMILES           ACDLabs              14.52   "Cc1nnc(NC)s1"                                       
A1CDY InChI            InChI                1.06    "InChI=1S/C4H7N3S/c1-3-6-7-4(5-2)8-3/h1-2H3,(H,5,7)" 
A1CDY InChIKey         InChI                1.06    VJRHHVGPZXCQSS-UHFFFAOYSA-N                          
A1CDY SMILES_CANONICAL CACTVS               3.385   "CNc1sc(C)nn1"                                       
A1CDY SMILES           CACTVS               3.385   "CNc1sc(C)nn1"                                       
A1CDY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nnc(s1)NC"                                       
A1CDY SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nnc(s1)NC"                                       
# 
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 
A1CDY "SYSTEMATIC NAME" ACDLabs              14.52   N,5-dimethyl-1,3,4-thiadiazol-2-amine      
A1CDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N},5-dimethyl-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 
A1CDY "Create component" 2025-05-21 RCSB 
A1CDY "Initial release"  2025-11-12 RCSB 
# 
