data_A1AR3
# 
_chem_comp.id                                    A1AR3 
_chem_comp.name                                  3-ethenylpyridine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-15 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        105.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AR3 
_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        9BS7 
_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 
A1AR3 C01  C1 C 0 1 Y N N N N N -14.939 -15.734 -16.779 0.522  -0.285 -0.000 C01  A1AR3 1  
A1AR3 C02  C2 C 0 1 Y N N N N N -15.239 -15.904 -15.434 -0.421 -1.319 0.000  C02  A1AR3 2  
A1AR3 C03  C3 C 0 1 Y N N N N N -14.539 -15.102 -14.543 -1.763 -0.983 0.000  C03  A1AR3 3  
A1AR3 C04  C4 C 0 1 Y N N N N N -13.606 -14.191 -15.001 -2.127 0.352  -0.001 C04  A1AR3 4  
A1AR3 C06  C5 C 0 1 Y N N N N N -13.986 -14.800 -17.183 0.073  1.036  0.004  C06  A1AR3 5  
A1AR3 C07  C6 C 0 1 N N N N N N -15.639 -16.591 -17.821 1.969  -0.587 -0.000 C07  A1AR3 6  
A1AR3 C08  C7 C 0 1 N N N N N N -14.886 -17.393 -18.556 2.853  0.401  -0.001 C08  A1AR3 7  
A1AR3 N05  N1 N 0 1 Y N N N N N -13.350 -14.066 -16.280 -1.216 1.306  -0.002 N05  A1AR3 8  
A1AR3 H021 H1 H 0 0 N N N N N N -15.975 -16.620 -15.100 -0.109 -2.353 0.001  H021 A1AR3 9  
A1AR3 H031 H2 H 0 0 N N N N N N -14.725 -15.191 -13.483 -2.519 -1.754 0.001  H031 A1AR3 10 
A1AR3 H041 H3 H 0 0 N N N N N N -13.078 -13.571 -14.292 -3.174 0.617  -0.001 H041 A1AR3 11 
A1AR3 H061 H4 H 0 0 N N N N N N -13.765 -14.674 -18.233 0.789  1.845  0.004  H061 A1AR3 12 
A1AR3 H071 H5 H 0 0 N N N N N N -16.710 -16.547 -17.956 2.306  -1.613 0.001  H071 A1AR3 13 
A1AR3 H081 H6 H 0 0 N N N N N N -15.340 -18.020 -19.309 2.515  1.427  -0.002 H081 A1AR3 14 
A1AR3 H082 H7 H 0 0 N N N N N N -13.817 -17.420 -18.403 3.910  0.180  -0.001 H082 A1AR3 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 
A1AR3 C01 C02  DOUB Y N 1  
A1AR3 C02 C03  SING Y N 2  
A1AR3 C03 C04  DOUB Y N 3  
A1AR3 C04 N05  SING Y N 4  
A1AR3 N05 C06  DOUB Y N 5  
A1AR3 C06 C01  SING Y N 6  
A1AR3 C01 C07  SING N N 7  
A1AR3 C07 C08  DOUB N N 8  
A1AR3 C02 H021 SING N N 9  
A1AR3 C03 H031 SING N N 10 
A1AR3 C04 H041 SING N N 11 
A1AR3 C06 H061 SING N N 12 
A1AR3 C07 H071 SING N N 13 
A1AR3 C08 H081 SING N N 14 
A1AR3 C08 H082 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 
A1AR3 SMILES           ACDLabs              12.01 C=Cc1cccnc1                                 
A1AR3 InChI            InChI                1.06  InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2 
A1AR3 InChIKey         InChI                1.06  DPZYLEIWHTWHCU-UHFFFAOYSA-N                 
A1AR3 SMILES_CANONICAL CACTVS               3.385 C=Cc1cccnc1                                 
A1AR3 SMILES           CACTVS               3.385 C=Cc1cccnc1                                 
A1AR3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C=Cc1cccnc1                                 
A1AR3 SMILES           "OpenEye OEToolkits" 2.0.7 C=Cc1cccnc1                                 
# 
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 
A1AR3 "SYSTEMATIC NAME" ACDLabs              12.01 3-ethenylpyridine 
A1AR3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 3-ethenylpyridine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AR3 "Create component" 2024-05-15 RCSB 
A1AR3 "Initial release"  2025-05-14 RCSB 
# 
