data_A1BG6
# 
_chem_comp.id                                    A1BG6 
_chem_comp.name                                  3-bromanyl-1-methyl-pyridine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 Br N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        173.030 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BG6 
_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        7HOJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BG6 C4 C1  C  0 1 Y N N N N N -9.643  5.017 -18.138 -0.051 -0.227 0.001  C4 A1BG6 1  
A1BG6 C5 C2  C  0 1 Y N N N N N -9.489  5.167 -16.777 0.891  0.785  -0.002 C5 A1BG6 2  
A1BG6 BR BR1 BR 0 0 N N N N N N -11.352 4.537 -18.813 -1.897 0.183  0.000  BR A1BG6 3  
A1BG6 C3 C3  C  0 1 Y N N N N N -8.594  5.233 -19.005 0.375  -1.547 -0.001 C3 A1BG6 4  
A1BG6 C2 C4  C  0 1 Y N N N N N -7.375  5.618 -18.474 1.738  -1.801 -0.000 C2 A1BG6 5  
A1BG6 C1 C5  C  0 1 Y N N N N N -7.237  5.766 -17.112 2.621  -0.738 0.002  C1 A1BG6 6  
A1BG6 N  N1  N  1 1 Y N N N N N -8.285  5.537 -16.291 2.180  0.506  -0.002 N  A1BG6 7  
A1BG6 C  C6  C  0 1 N N N N N N -8.119  5.700 -14.831 3.148  1.605  0.001  C  A1BG6 8  
A1BG6 H6 H1  H  0 1 N N N N N N -10.319 4.991 -16.109 0.568  1.815  -0.004 H6 A1BG6 9  
A1BG6 H5 H2  H  0 1 N N N N N N -8.720  5.105 -20.070 -0.338 -2.359 -0.002 H5 A1BG6 10 
A1BG6 H4 H3  H  0 1 N N N N N N -6.534  5.802 -19.126 2.105  -2.816 -0.002 H4 A1BG6 11 
A1BG6 H3 H4  H  0 1 N N N N N N -6.286  6.067 -16.698 3.684  -0.927 0.002  H3 A1BG6 12 
A1BG6 H1 H5  H  0 1 N N N N N N -9.069  5.473 -14.326 3.393  1.876  -1.026 H1 A1BG6 13 
A1BG6 H  H6  H  0 1 N N N N N N -7.340  5.012 -14.472 2.718  2.467  0.511  H  A1BG6 14 
A1BG6 H2 H7  H  0 1 N N N N N N -7.824  6.736 -14.609 4.054  1.291  0.519  H2 A1BG6 15 
# 
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 
A1BG6 C  N  SING N N 1  
A1BG6 N  C1 SING Y N 2  
A1BG6 C1 C2 DOUB Y N 3  
A1BG6 C2 C3 SING Y N 4  
A1BG6 C3 C4 DOUB Y N 5  
A1BG6 C4 BR SING N N 6  
A1BG6 C5 C4 SING Y N 7  
A1BG6 N  C5 DOUB Y N 8  
A1BG6 C5 H6 SING N N 9  
A1BG6 C3 H5 SING N N 10 
A1BG6 C2 H4 SING N N 11 
A1BG6 C1 H3 SING N N 12 
A1BG6 C  H1 SING N N 13 
A1BG6 C  H  SING N N 14 
A1BG6 C  H2 SING N N 15 
# 
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 
A1BG6 SMILES           ACDLabs              14.52   "C[n+]1cccc(Br)c1"                                  
A1BG6 InChI            InChI                1.06    "InChI=1S/C6H7BrN/c1-8-4-2-3-6(7)5-8/h2-5H,1H3/q+1" 
A1BG6 InChIKey         InChI                1.06    HETQOWPCHKBEFO-UHFFFAOYSA-N                         
A1BG6 SMILES_CANONICAL CACTVS               3.385   "C[n+]1cccc(Br)c1"                                  
A1BG6 SMILES           CACTVS               3.385   "C[n+]1cccc(Br)c1"                                  
A1BG6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[n+]1cccc(c1)Br"                                  
A1BG6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C[n+]1cccc(c1)Br"                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BG6 "SYSTEMATIC NAME" ACDLabs              14.52   3-bromo-1-methylpyridin-1-ium     
A1BG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 3-bromanyl-1-methyl-pyridin-1-ium 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BG6 "Create component" 2024-11-11 RCSB 
A1BG6 "Initial release"  2025-02-26 RCSB 
# 
