data_A1H4N
# 
_chem_comp.id                                    A1H4N 
_chem_comp.name                                  "3,5-bis(chloranyl)pyrazin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H3 Cl2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HYDROXYETHYLAMINE BACE INHIBITOR" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        163.993 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4N 
_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        8RZW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H4N C2  C1  C  0 1 Y N N N N N 2.838 73.667 10.160 1.112  1.058  0.001  C2  A1H4N 1  
A1H4N C5  C2  C  0 1 Y N N N N N 3.182 71.804 8.317  -1.375 0.063  0.001  C5  A1H4N 2  
A1H4N C8  C3  C  0 1 Y N N N N N 3.632 73.833 8.991  0.884  -0.317 -0.002 C8  A1H4N 3  
A1H4N N1  N1  N  0 1 N N N N N N 2.691 74.635 11.066 2.414  1.549  0.001  N1  A1H4N 4  
A1H4N N3  N2  N  0 1 Y N N N N N 2.208 72.489 10.365 0.085  1.897  -0.001 N3  A1H4N 5  
A1H4N C4  C4  C  0 1 Y N N N N N 2.398 71.564 9.419  -1.151 1.428  -0.001 C4  A1H4N 6  
A1H4N CL6 CL1 CL 0 0 N N N N N N 3.383 70.556 7.128  -3.000 -0.548 0.001  CL6 A1H4N 7  
A1H4N N7  N3  N  0 1 Y N N N N N 3.813 72.928 8.072  -0.353 -0.779 -0.007 N7  A1H4N 8  
A1H4N CL9 CL2 CL 0 0 N N N N N N 4.443 75.330 8.714  2.224  -1.421 0.001  CL9 A1H4N 9  
A1H4N H10 H1  H  0 1 N N N N N N 2.097 74.314 11.804 2.572  2.506  -0.001 H10 A1H4N 10 
A1H4N H11 H2  H  0 1 N N N N N N 3.585 74.880 11.440 3.164  0.934  0.003  H11 A1H4N 11 
A1H4N H12 H3  H  0 1 N N N N N N 1.922 70.601 9.524  -1.987 2.111  0.005  H12 A1H4N 12 
# 
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 
A1H4N CL6 C5  SING N N 1  
A1H4N N7  C5  DOUB Y N 2  
A1H4N N7  C8  SING Y N 3  
A1H4N C5  C4  SING Y N 4  
A1H4N CL9 C8  SING N N 5  
A1H4N C8  C2  DOUB Y N 6  
A1H4N C4  N3  DOUB Y N 7  
A1H4N C2  N3  SING Y N 8  
A1H4N C2  N1  SING N N 9  
A1H4N N1  H10 SING N N 10 
A1H4N N1  H11 SING N N 11 
A1H4N C4  H12 SING N N 12 
# 
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 
A1H4N InChI            InChI                1.06  "InChI=1S/C4H3Cl2N3/c5-2-1-8-4(7)3(6)9-2/h1H,(H2,7,8)" 
A1H4N InChIKey         InChI                1.06  AMRVETKYGCRGPJ-UHFFFAOYSA-N                            
A1H4N SMILES_CANONICAL CACTVS               3.385 "Nc1ncc(Cl)nc1Cl"                                      
A1H4N SMILES           CACTVS               3.385 "Nc1ncc(Cl)nc1Cl"                                      
A1H4N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nc(c(n1)N)Cl)Cl"                                  
A1H4N SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nc(c(n1)N)Cl)Cl"                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H4N 
_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)pyrazin-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 
A1H4N "Create component" 2024-02-15 PDBE 
A1H4N "Initial release"  2024-03-20 RCSB 
# 
