data_A1IHX
# 
_chem_comp.id                                    A1IHX 
_chem_comp.name                                  3-methylsulfanyl-1,2,4-triazine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H5 N3 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                    2025-07-18 
_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                        127.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHX 
_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        9G1J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IHX C1  C1 C 0 1 N N N N N N 16.335 35.481 8.343 -2.514 1.029  0.001  C1  A1IHX 1  
A1IHX C6  C2 C 0 1 Y N N N N N 17.818 31.961 5.000 2.468  0.380  0.001  C6  A1IHX 2  
A1IHX C5  C3 C 0 1 Y N N N N N 18.306 32.613 6.110 2.083  -0.952 -0.000 C5  A1IHX 3  
A1IHX C3  C4 C 0 1 Y N N N N N 16.260 33.448 6.483 -0.100 -0.261 0.000  C3  A1IHX 4  
A1IHX N4  N1 N 0 1 Y N N N N N 17.527 33.378 6.881 0.791  -1.244 -0.000 N4  A1IHX 5  
A1IHX N7  N2 N 0 1 Y N N N N N 16.542 32.078 4.663 1.540  1.322  0.001  N7  A1IHX 6  
A1IHX N8  N3 N 0 1 Y N N N N N 15.729 32.839 5.414 0.291  1.008  -0.004 N8  A1IHX 7  
A1IHX S2  S1 S 0 1 N N N N N N 15.184 34.429 7.457 -1.820 -0.643 0.000  S2  A1IHX 8  
A1IHX H1C H1 H 0 1 N N N N N N 15.777 36.160 9.004 -2.178 1.562  -0.888 H1C A1IHX 9  
A1IHX H1A H2 H 0 1 N N N N N N 17.013 34.858 8.945 -3.602 0.971  0.001  H1A A1IHX 10 
A1IHX H1B H3 H 0 1 N N N N N N 16.922 36.070 7.623 -2.178 1.561  0.891  H1B A1IHX 11 
A1IHX H6  H4 H 0 1 N N N N N N 18.478 31.351 4.401 3.514  0.646  0.005  H6  A1IHX 12 
A1IHX H5  H5 H 0 1 N N N N N N 19.350 32.503 6.365 2.824  -1.738 -0.001 H5  A1IHX 13 
# 
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 
A1IHX C1 S2  SING N N 1  
A1IHX S2 C3  SING N N 2  
A1IHX C3 N4  DOUB Y N 3  
A1IHX N4 C5  SING Y N 4  
A1IHX C5 C6  DOUB Y N 5  
A1IHX C6 N7  SING Y N 6  
A1IHX N7 N8  DOUB Y N 7  
A1IHX N8 C3  SING Y N 8  
A1IHX C1 H1C SING N N 9  
A1IHX C1 H1A SING N N 10 
A1IHX C1 H1B SING N N 11 
A1IHX C6 H6  SING N N 12 
A1IHX C5 H5  SING N N 13 
# 
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 
A1IHX InChI            InChI                1.06  InChI=1S/C4H5N3S/c1-8-4-5-2-3-6-7-4/h2-3H,1H3 
A1IHX InChIKey         InChI                1.06  NFHGWQLAJYTULJ-UHFFFAOYSA-N                   
A1IHX SMILES_CANONICAL CACTVS               3.385 CSc1nccnn1                                    
A1IHX SMILES           CACTVS               3.385 CSc1nccnn1                                    
A1IHX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CSc1nccnn1                                    
A1IHX SMILES           "OpenEye OEToolkits" 2.0.7 CSc1nccnn1                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IHX 
_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        3-methylsulfanyl-1,2,4-triazine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHX "Create component" 2024-07-10 PDBE 
A1IHX "Initial release"  2025-07-23 RCSB 
# 
