data_A1EG5
# 
_chem_comp.id                                    A1EG5 
_chem_comp.name                                  2-prop-1-en-2-ylpyridine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        119.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EG5 
_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        9KUH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EG5 C01 C1 C 0 1 Y N N N N N 7.629 -13.074 -30.225 1.907  -1.150 0.001  C01 A1EG5 1  
A1EG5 C02 C2 C 0 1 Y N N N N N 6.808 -13.670 -29.307 2.506  0.103  0.000  C02 A1EG5 2  
A1EG5 C03 C3 C 0 1 Y N N N N N 6.454 -12.977 -28.140 1.713  1.235  -0.000 C03 A1EG5 3  
A1EG5 C05 C4 C 0 1 Y N N N N N 7.753 -11.101 -28.827 -0.214 -0.038 -0.000 C05 A1EG5 4  
A1EG5 C06 C5 C 0 1 Y N N N N N 8.103 -11.805 -30.001 0.526  -1.221 0.000  C06 A1EG5 5  
A1EG5 C07 C6 C 0 1 N N N N N N 8.325 -9.657  -28.620 -1.690 -0.096 -0.000 C07 A1EG5 6  
A1EG5 C08 C7 C 0 1 N N N N N N 7.779 -9.423  -27.174 -2.495 1.178  0.000  C08 A1EG5 7  
A1EG5 C09 C8 C 0 1 N N N N N N 9.057 -8.886  -29.442 -2.307 -1.270 -0.000 C09 A1EG5 8  
A1EG5 N04 N1 N 0 1 Y N N N N N 6.924 -11.709 -27.908 0.399  1.140  -0.000 N04 A1EG5 9  
A1EG5 H1  H1 H 0 1 N N N N N N 7.904 -13.602 -31.126 2.506  -2.048 -0.004 H1  A1EG5 10 
A1EG5 H2  H2 H 0 1 N N N N N N 6.435 -14.669 -29.480 3.583  0.192  0.001  H2  A1EG5 11 
A1EG5 H3  H3 H 0 1 N N N N N N 5.804 -13.447 -27.416 2.177  2.210  -0.001 H3  A1EG5 12 
A1EG5 H4  H4 H 0 1 N N N N N N 8.750 -11.340 -30.730 0.027  -2.179 0.000  H4  A1EG5 13 
A1EG5 H5  H5 H 0 1 N N N N N N 7.217 -10.310 -26.846 -2.689 1.486  -1.027 H5  A1EG5 14 
A1EG5 H6  H6 H 0 1 N N N N N N 8.621 -9.248  -26.488 -3.441 1.010  0.514  H6  A1EG5 15 
A1EG5 H7  H7 H 0 1 N N N N N N 7.115 -8.546  -27.170 -1.936 1.961  0.514  H7  A1EG5 16 
A1EG5 H8  H8 H 0 1 N N N N N N 9.371 -7.903  -29.123 -1.731 -2.183 -0.001 H8  A1EG5 17 
A1EG5 H9  H9 H 0 1 N N N N N N 9.331 -9.249  -30.421 -3.387 -1.312 -0.000 H9  A1EG5 18 
# 
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 
A1EG5 C01 C06 DOUB Y N 1  
A1EG5 C01 C02 SING Y N 2  
A1EG5 C06 C05 SING Y N 3  
A1EG5 C09 C07 DOUB N N 4  
A1EG5 C02 C03 DOUB Y N 5  
A1EG5 C05 C07 SING N N 6  
A1EG5 C05 N04 DOUB Y N 7  
A1EG5 C07 C08 SING N N 8  
A1EG5 C03 N04 SING Y N 9  
A1EG5 C01 H1  SING N N 10 
A1EG5 C02 H2  SING N N 11 
A1EG5 C03 H3  SING N N 12 
A1EG5 C06 H4  SING N N 13 
A1EG5 C08 H5  SING N N 14 
A1EG5 C08 H6  SING N N 15 
A1EG5 C08 H7  SING N N 16 
A1EG5 C09 H8  SING N N 17 
A1EG5 C09 H9  SING N N 18 
# 
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 
A1EG5 InChI            InChI                1.06  "InChI=1S/C8H9N/c1-7(2)8-5-3-4-6-9-8/h3-6H,1H2,2H3" 
A1EG5 InChIKey         InChI                1.06  MJKIORXNEJFOPX-UHFFFAOYSA-N                         
A1EG5 SMILES_CANONICAL CACTVS               3.385 "CC(=C)c1ccccn1"                                    
A1EG5 SMILES           CACTVS               3.385 "CC(=C)c1ccccn1"                                    
A1EG5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=C)c1ccccn1"                                    
A1EG5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=C)c1ccccn1"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EG5 
_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        2-prop-1-en-2-ylpyridine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EG5 "Create component" 2024-12-05 PDBC 
A1EG5 "Initial release"  2025-09-03 RCSB 
# 
