data_A1II1
# 
_chem_comp.id                                    A1II1 
_chem_comp.name                                  "3,5-bis(chloranyl)-6-ethyl-pyrazine-2-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Cl2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-27 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        202.041 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1II1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9G6U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1II1 C1  C1  C  0 1 Y N N N N N 5.322 20.683 45.754 -1.162 -0.610 0.028  C1  A1II1 1  
A1II1 C2  C2  C  0 1 Y N N N N N 4.480 19.593 43.950 1.124  -0.602 -0.117 C2  A1II1 2  
A1II1 C3  C3  C  0 1 Y N N N N N 4.653 20.714 43.153 1.116  0.779  -0.264 C3  A1II1 3  
A1II1 C4  C4  C  0 1 Y N N N N N 5.489 21.817 44.982 -1.173 0.780  -0.115 C4  A1II1 4  
A1II1 C5  C5  C  0 1 N N N N N N 6.078 23.024 45.523 -2.414 1.493  -0.106 C5  A1II1 5  
A1II1 C6  C6  C  0 1 N N N N N N 4.275 20.739 41.703 2.415  1.525  -0.426 C6  A1II1 6  
A1II1 C7  C7  C  0 1 N N N N N N 2.868 21.239 41.466 2.948  1.925  0.951  C7  A1II1 7  
A1II1 N1  N1  N  0 1 Y N N N N N 4.803 19.567 45.243 -0.013 -1.263 0.025  N1  A1II1 8  
A1II1 N2  N2  N  0 1 Y N N N N N 5.165 21.830 43.682 -0.025 1.439  -0.257 N2  A1II1 9  
A1II1 N3  N3  N  0 1 N N N N N N 6.558 23.982 45.950 -3.399 2.059  -0.099 N3  A1II1 10 
A1II1 CL1 CL1 CL 0 0 N N N N N N 5.759 20.676 47.423 -2.655 -1.477 0.215  CL1 A1II1 11 
A1II1 H2  H2  H  0 1 N N N N N N 4.356 19.718 41.302 3.142  0.885  -0.925 H2  A1II1 12 
A1II1 H3  H3  H  0 1 N N N N N N 4.975 21.399 41.170 2.247  2.420  -1.025 H3  A1II1 13 
A1II1 H4  H4  H  0 1 N N N N N N 2.653 21.233 40.387 2.221  2.565  1.450  H4  A1II1 14 
A1II1 H5  H5  H  0 1 N N N N N N 2.154 20.583 41.986 3.116  1.029  1.550  H5  A1II1 15 
A1II1 H6  H6  H  0 1 N N N N N N 2.773 22.264 41.853 3.888  2.464  0.834  H6  A1II1 16 
A1II1 CL2 CL2 CL 0 0 N Y N N N N ?     ?      ?      2.631  -1.464 -0.120 CL2 A1II1 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 
A1II1 C7 C6  SING N N 1  
A1II1 C6 C3  SING N N 2  
A1II1 C3 N2  DOUB Y N 3  
A1II1 C3 C2  SING Y N 4  
A1II1 N2 C4  SING Y N 5  
A1II1 C2 N1  DOUB Y N 6  
A1II1 C4 C5  SING N N 7  
A1II1 C4 C1  DOUB Y N 8  
A1II1 N1 C1  SING Y N 9  
A1II1 C5 N3  TRIP N N 10 
A1II1 C1 CL1 SING N N 11 
A1II1 C6 H2  SING N N 12 
A1II1 C6 H3  SING N N 13 
A1II1 C7 H4  SING N N 14 
A1II1 C7 H5  SING N N 15 
A1II1 C7 H6  SING N N 16 
A1II1 C2 CL2 SING N N 17 
# 
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 
A1II1 InChI            InChI                1.06  "InChI=1S/C7H5Cl2N3/c1-2-4-6(8)12-7(9)5(3-10)11-4/h2H2,1H3" 
A1II1 InChIKey         InChI                1.06  BOMIYODDZMTKBX-UHFFFAOYSA-N                                 
A1II1 SMILES_CANONICAL CACTVS               3.385 "CCc1nc(C#N)c(Cl)nc1Cl"                                     
A1II1 SMILES           CACTVS               3.385 "CCc1nc(C#N)c(Cl)nc1Cl"                                     
A1II1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(nc(c(n1)C#N)Cl)Cl"                                   
A1II1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(nc(c(n1)C#N)Cl)Cl"                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1II1 
_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        "3,5-bis(chloranyl)-6-ethyl-pyrazine-2-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1II1 "Create component"         2024-07-27 PDBE 
A1II1 "Modify leaving atom flag" 2024-07-27 PDBE 
A1II1 "Modify PCM"               2024-09-27 PDBE 
A1II1 "Initial release"          2025-06-11 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1II1 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
