data_A1AJY
# 
_chem_comp.id                                    A1AJY 
_chem_comp.name                                  3-ethenyl-1-methyl-pyridine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        120.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJY 
_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        7H21 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJY C4 C1  C 0 1 Y N N N N N -9.250  5.144 -17.772 -0.840 0.222  -0.000 C4 A1AJY 1  
A1AJY C5 C2  C 0 1 N N N N N N -10.721 5.048 -17.753 -2.142 0.921  0.001  C5 A1AJY 2  
A1AJY C6 C3  C 0 1 N N N N N N -11.488 4.758 -18.755 -3.269 0.223  -0.002 C6 A1AJY 3  
A1AJY C7 C4  C 0 1 Y N N N N N -8.469  5.153 -16.580 0.354  0.946  0.003  C7 A1AJY 4  
A1AJY C3 C5  C 0 1 Y N N N N N -8.570  5.271 -18.977 -0.783 -1.176 0.002  C3 A1AJY 5  
A1AJY C2 C6  C 0 1 Y N N N N N -7.192  5.412 -19.000 0.462  -1.782 0.001  C2 A1AJY 6  
A1AJY C1 C7  C 0 1 Y N N N N N -6.485  5.422 -17.820 1.598  -0.994 -0.002 C1 A1AJY 7  
A1AJY N  N1  N 1 1 Y N N N N N -7.127  5.294 -16.639 1.514  0.323  0.002  N  A1AJY 8  
A1AJY C  C8  C 0 1 N N N N N N -6.350  5.311 -15.382 2.747  1.115  -0.002 C  A1AJY 9  
A1AJY H6 H1  H 0 1 N N N N N N -11.208 5.239 -16.808 -2.176 2.001  0.004  H6 A1AJY 10 
A1AJY H8 H2  H 0 1 N N N N N N -12.559 4.717 -18.621 -3.236 -0.856 -0.006 H8 A1AJY 11 
A1AJY H7 H3  H 0 1 N N N N N N -11.057 4.558 -19.725 -4.221 0.734  -0.002 H7 A1AJY 12 
A1AJY H9 H4  H 0 1 N N N N N N -8.954  5.046 -15.621 0.325  2.025  0.006  H9 A1AJY 13 
A1AJY H5 H5  H 0 1 N N N N N N -9.122  5.260 -19.906 -1.686 -1.767 0.004  H5 A1AJY 14 
A1AJY H4 H6  H 0 1 N N N N N N -6.674  5.514 -19.942 0.544  -2.858 0.002  H4 A1AJY 15 
A1AJY H3 H7  H 0 1 N N N N N N -5.411  5.533 -17.838 2.571  -1.464 -0.003 H3 A1AJY 16 
A1AJY H2 H8  H 0 1 N N N N N N -7.032  5.196 -14.527 3.047  1.314  -1.031 H2 A1AJY 17 
A1AJY H  H9  H 0 1 N N N N N N -5.626  4.483 -15.387 2.573  2.059  0.515  H  A1AJY 18 
A1AJY H1 H10 H 0 1 N N N N N N -5.813  6.267 -15.296 3.536  0.561  0.507  H1 A1AJY 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 
A1AJY C  N  SING N N 1  
A1AJY N  C1 SING Y N 2  
A1AJY C1 C2 DOUB Y N 3  
A1AJY C2 C3 SING Y N 4  
A1AJY C3 C4 DOUB Y N 5  
A1AJY C4 C5 SING N N 6  
A1AJY C5 C6 DOUB N N 7  
A1AJY C7 C4 SING Y N 8  
A1AJY N  C7 DOUB Y N 9  
A1AJY C5 H6 SING N N 10 
A1AJY C6 H8 SING N N 11 
A1AJY C6 H7 SING N N 12 
A1AJY C7 H9 SING N N 13 
A1AJY C3 H5 SING N N 14 
A1AJY C2 H4 SING N N 15 
A1AJY C1 H3 SING N N 16 
A1AJY C  H2 SING N N 17 
A1AJY C  H  SING N N 18 
A1AJY C  H1 SING N N 19 
# 
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 
A1AJY SMILES           ACDLabs              12.01 "C[n+]1cccc(C=C)c1"                                      
A1AJY InChI            InChI                1.06  "InChI=1S/C8H10N/c1-3-8-5-4-6-9(2)7-8/h3-7H,1H2,2H3/q+1" 
A1AJY InChIKey         InChI                1.06  WVZHSQIASVAADH-UHFFFAOYSA-N                              
A1AJY SMILES_CANONICAL CACTVS               3.385 "C[n+]1cccc(C=C)c1"                                      
A1AJY SMILES           CACTVS               3.385 "C[n+]1cccc(C=C)c1"                                      
A1AJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[n+]1cccc(c1)C=C"                                      
A1AJY SMILES           "OpenEye OEToolkits" 2.0.7 "C[n+]1cccc(c1)C=C"                                      
# 
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 
A1AJY "SYSTEMATIC NAME" ACDLabs              12.01 3-ethenyl-1-methylpyridin-1-ium  
A1AJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 3-ethenyl-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 
A1AJY "Create component" 2024-04-03 RCSB 
A1AJY "Initial release"  2024-05-08 RCSB 
# 
