data_286
# 
_chem_comp.id                                    286 
_chem_comp.name                                  2-ethenyl-1-methylpyridinium 
_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                     2007-10-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     286 
_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        2rc2 
_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.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 
286 C1N  C1N  C 0 1 N N N 16.853 -4.545 7.068 0.144  2.297  -0.007 C1N  286 1  
286 N1   N1   N 1 1 Y N N 16.677 -3.729 5.822 -0.370 0.926  -0.002 N1   286 2  
286 C2   C2   C 0 1 Y N N 17.784 -3.502 4.977 0.487  -0.088 0.019  C2   286 3  
286 C3   C3   C 0 1 Y N N 17.612 -2.764 3.803 0.027  -1.405 0.025  C3   286 4  
286 C21  C21  C 0 1 N N N 19.029 -4.031 5.349 1.940  0.182  0.037  C21  286 5  
286 C22  C22  C 0 1 N N N 19.999 -4.339 4.417 2.802  -0.823 -0.047 C22  286 6  
286 C4   C4   C 0 1 Y N N 16.353 -2.251 3.481 -1.336 -1.641 0.008  C4   286 7  
286 C5   C5   C 0 1 Y N N 15.257 -2.464 4.322 -2.197 -0.552 -0.014 C5   286 8  
286 C6   C6   C 0 1 Y N N 15.414 -3.211 5.490 -1.673 0.728  -0.013 C6   286 9  
286 H1N1 H1N1 H 0 0 N N N 16.896 -5.612 6.805 0.384  2.592  -1.029 H1N1 286 10 
286 H1N2 H1N2 H 0 0 N N N 17.788 -4.253 7.568 -0.613 2.971  0.396  H1N2 286 11 
286 H1N3 H1N3 H 0 0 N N N 16.004 -4.368 7.745 1.043  2.351  0.608  H1N3 286 12 
286 H3   H3   H 0 1 N N N 18.451 -2.590 3.146 0.726  -2.229 0.042  H3   286 13 
286 H21  H21  H 0 1 N N N 19.234 -4.202 6.395 2.300  1.197  0.118  H21  286 14 
286 H221 H221 H 0 0 N N N 20.870 -4.730 4.922 3.861  -0.635 0.050  H221 286 15 
286 H222 H222 H 0 0 N N N 19.902 -4.209 3.349 2.444  -1.829 -0.212 H222 286 16 
286 H4   H4   H 0 1 N N N 16.225 -1.683 2.571 -1.722 -2.649 0.011  H4   286 17 
286 H5   H5   H 0 1 N N N 14.292 -2.052 4.068 -3.266 -0.703 -0.028 H5   286 18 
286 H6   H6   H 0 1 N N N 14.568 -3.390 6.136 -2.341 1.576  -0.025 H6   286 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 
286 C1N N1   SING N N 1  
286 N1  C2   DOUB N N 2  
286 N1  C6   SING N N 3  
286 C2  C3   SING N N 4  
286 C2  C21  SING Y N 5  
286 C3  C4   DOUB Y N 6  
286 C21 C22  DOUB Y N 7  
286 C4  C5   SING N N 8  
286 C5  C6   DOUB Y N 9  
286 C1N H1N1 SING N N 10 
286 C1N H1N2 SING N N 11 
286 C1N H1N3 SING N N 12 
286 C3  H3   SING N N 13 
286 C21 H21  SING N N 14 
286 C22 H221 SING Y N 15 
286 C22 H222 SING N N 16 
286 C4  H4   SING Y N 17 
286 C5  H5   SING N N 18 
286 C6  H6   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 
286 SMILES           ACDLabs              10.04 C=C\c1[n+](cccc1)C                                    
286 InChI            InChI                1.02b InChI=1/C8H10N/c1-3-8-6-4-5-7-9(8)2/h3-7H,1H2,2H3/q+1 
286 InChIKey         InChI                1.02b DTJIKSRARSRPBU-UHFFFAOYAL                             
286 SMILES_CANONICAL CACTVS               3.341 C[n+]1ccccc1C=C                                       
286 SMILES           CACTVS               3.341 C[n+]1ccccc1C=C                                       
286 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1ccccc1C=C                                       
286 SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1ccccc1C=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 
286 "SYSTEMATIC NAME" ACDLabs              10.04 2-ethenyl-1-methylpyridinium     
286 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-ethenyl-1-methyl-pyridin-1-ium 
# 
