data_A1II4
# 
_chem_comp.id                                    A1II4 
_chem_comp.name                                  5-chloranyl-6-methyl-pyrazine-2-carbonitrile 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 Cl 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                        153.569 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1II4 
_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        9G6T 
_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 
A1II4 C1  C1  C  0 1 Y N N N N N 7.018  12.092 10.380 1.049  -0.330 0.002  C1  A1II4 1  
A1II4 C2  C2  C  0 1 Y N N N N N 7.962  11.201 9.880  0.435  0.915  0.001  C2  A1II4 2  
A1II4 C3  C3  C  0 1 Y N N N N N 9.575  12.811 10.177 -1.620 -0.101 -0.004 C3  A1II4 3  
A1II4 C4  C4  C  0 1 Y N N N N N 8.620  13.675 10.665 -1.001 -1.351 0.003  C4  A1II4 4  
A1II4 C5  C5  C  0 1 N N N N N N 10.972 13.177 10.057 -3.049 -0.008 -0.001 C5  A1II4 5  
A1II4 C6  C6  C  0 1 N N N N N N 7.599  9.814  9.437  1.275  2.167  0.003  C6  A1II4 6  
A1II4 N1  N1  N  0 1 Y N N N N N 7.343  13.308 10.763 0.317  -1.432 0.001  N1  A1II4 7  
A1II4 N2  N2  N  0 1 Y N N N N N 9.247  11.570 9.780  -0.879 1.005  -0.002 N2  A1II4 8  
A1II4 N3  N3  N  0 1 N N N N N N 12.071 13.482 9.925  -4.183 0.066  0.001  N3  A1II4 9  
A1II4 H2  H2  H  0 1 N N N N N N 8.912  14.668 10.974 -1.598 -2.251 0.010  H2  A1II4 10 
A1II4 H3  H3  H  0 1 N N N N N N 8.501  9.294  9.081  1.479  2.469  -1.025 H3  A1II4 11 
A1II4 H4  H4  H  0 1 N N N N N N 7.167  9.260  10.284 0.737  2.965  0.515  H4  A1II4 12 
A1II4 H5  H5  H  0 1 N N N N N N 6.863  9.871  8.622  2.215  1.973  0.518  H5  A1II4 13 
A1II4 CL1 CL1 CL 0 0 N Y N N N N 5.323  11.608 10.307 2.781  -0.442 -0.001 CL1 A1II4 14 
# 
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 
A1II4 C6 C2  SING N N 1  
A1II4 N2 C2  DOUB Y N 2  
A1II4 N2 C3  SING Y N 3  
A1II4 C2 C1  SING Y N 4  
A1II4 N3 C5  TRIP N N 5  
A1II4 C5 C3  SING N N 6  
A1II4 C3 C4  DOUB Y N 7  
A1II4 C1 N1  DOUB Y N 8  
A1II4 C4 N1  SING Y N 9  
A1II4 C4 H2  SING N N 10 
A1II4 C6 H3  SING N N 11 
A1II4 C6 H4  SING N N 12 
A1II4 C6 H5  SING N N 13 
A1II4 C1 CL1 SING N N 14 
# 
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 
A1II4 InChI            InChI                1.06  "InChI=1S/C6H4ClN3/c1-4-6(7)9-3-5(2-8)10-4/h3H,1H3" 
A1II4 InChIKey         InChI                1.06  ADCSDJITDCCGAR-UHFFFAOYSA-N                         
A1II4 SMILES_CANONICAL CACTVS               3.385 "Cc1nc(cnc1Cl)C#N"                                  
A1II4 SMILES           CACTVS               3.385 "Cc1nc(cnc1Cl)C#N"                                  
A1II4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ncc(n1)C#N)Cl"                                
A1II4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ncc(n1)C#N)Cl"                                
# 
_pdbx_chem_comp_identifier.comp_id           A1II4 
_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        5-chloranyl-6-methyl-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 
A1II4 "Create component" 2024-07-27 PDBE 
A1II4 "Modify PCM"       2024-09-27 PDBE 
A1II4 "Initial release"  2025-06-11 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1II4 
_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               C1 
_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      ? 
# 
