data_N6N
# 
_chem_comp.id                                    N6N 
_chem_comp.name                                  "3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 Br N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-11 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        256.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N6N 
_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        8HV1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
N6N C1  C1  C  0 1 Y N N N N N -1.470 -26.597 -51.423 -2.077 0.394  0.001  C1  N6N 1  
N6N N1  N1  N  0 1 N N N N N N 1.671  -24.132 -54.098 1.878  -1.355 -0.001 N1  N6N 2  
N6N S1  S1  S  0 1 N N N N N N 0.857  -25.114 -57.741 5.530  -0.018 0.000  S1  N6N 3  
N6N C2  C2  C  0 1 Y N N N N N -0.789 -26.358 -52.578 -0.836 -0.211 -0.000 C2  N6N 4  
N6N N2  N2  N  0 1 N N N N N N 1.974  -24.225 -55.426 3.266  -1.551 -0.001 N2  N6N 5  
N6N C3  C3  C  0 1 Y N N N N N 0.061  -25.271 -52.661 0.318  0.571  -0.000 C3  N6N 6  
N6N N3  N3  N  0 1 N N N N N N 0.450  -25.702 -55.085 2.865  0.589  -0.001 N3  N6N 7  
N6N C4  C4  C  0 1 Y N N N N N 0.204  -24.417 -51.568 0.211  1.962  0.001  C4  N6N 8  
N6N C5  C5  C  0 1 Y N N N N N -0.486 -24.674 -50.395 -1.034 2.556  0.002  C5  N6N 9  
N6N C6  C6  C  0 1 Y N N N N N -1.337 -25.764 -50.316 -2.176 1.775  -0.004 C6  N6N 10 
N6N C7  C7  C  0 1 N N N N N N 0.740  -25.038 -53.911 1.651  -0.071 -0.001 C7  N6N 11 
N6N C8  C8  C  0 1 N N N N N N 1.109  -25.016 -56.073 3.847  -0.334 -0.000 C8  N6N 12 
N6N BR1 BR1 BR 0 0 N N N N N N -2.638 -28.096 -51.372 -3.644 -0.664 0.000  BR1 N6N 13 
N6N H2  H2  H  0 1 N N N N N N -0.913 -27.015 -53.426 -0.760 -1.289 -0.000 H2  N6N 14 
N6N H3  H3  H  0 1 N N N N N N 2.745  -23.760 -55.861 3.724  -2.406 -0.000 H3  N6N 15 
N6N H4  H4  H  0 1 N N N N N N -0.122 -26.515 -55.193 2.988  1.551  -0.000 H4  N6N 16 
N6N H5  H5  H  0 1 N N N N N N 0.852  -23.556 -51.636 1.102  2.574  0.001  H5  N6N 17 
N6N H6  H6  H  0 1 N N N N N N -0.360 -24.024 -49.542 -1.118 3.633  0.002  H6  N6N 18 
N6N H7  H7  H  0 1 N N N N N N -1.889 -25.964 -49.409 -3.149 2.244  -0.007 H7  N6N 19 
# 
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 
N6N S1 C8  DOUB N N 1  
N6N C8 N2  SING N N 2  
N6N C8 N3  SING N N 3  
N6N N2 N1  SING N N 4  
N6N N3 C7  SING N N 5  
N6N N1 C7  DOUB N N 6  
N6N C7 C3  SING N N 7  
N6N C3 C2  DOUB Y N 8  
N6N C3 C4  SING Y N 9  
N6N C2 C1  SING Y N 10 
N6N C4 C5  DOUB Y N 11 
N6N C1 BR1 SING N N 12 
N6N C1 C6  DOUB Y N 13 
N6N C5 C6  SING Y N 14 
N6N C2 H2  SING N N 15 
N6N N2 H3  SING N N 16 
N6N N3 H4  SING N N 17 
N6N C4 H5  SING N N 18 
N6N C5 H6  SING N N 19 
N6N C6 H7  SING N N 20 
# 
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 
N6N InChI            InChI                1.06  "InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)" 
N6N InChIKey         InChI                1.06  ALETZOQAGIEADS-UHFFFAOYSA-N                                                    
N6N SMILES_CANONICAL CACTVS               3.385 "Brc1cccc(c1)C2=NNC(=S)N2"                                                     
N6N SMILES           CACTVS               3.385 "Brc1cccc(c1)C2=NNC(=S)N2"                                                     
N6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)C2=NNC(=S)N2"                                                   
N6N SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)C2=NNC(=S)N2"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           N6N 
_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-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N6N "Create component" 2023-01-11 PDBJ 
N6N "Initial release"  2023-12-13 RCSB 
N6N "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            N6N 
_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               S1 
_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      ? 
# 
