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 2011-06-04 _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 Y N 2 286 N1 C6 SING Y N 3 286 C2 C3 SING Y N 4 286 C2 C21 SING N N 5 286 C3 C4 DOUB Y N 6 286 C21 C22 DOUB N N 7 286 C4 C5 SING Y 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 N N 15 286 C22 H222 SING N N 16 286 C4 H4 SING N 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 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" 286 InChI InChI 1.03 "InChI=1S/C8H10N/c1-3-8-6-4-5-7-9(8)2/h3-7H,1H2,2H3/q+1" 286 InChIKey InChI 1.03 DTJIKSRARSRPBU-UHFFFAOYSA-N # 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 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 286 "Create component" 2007-10-24 RCSB 286 "Modify aromatic_flag" 2011-06-04 RCSB 286 "Modify descriptor" 2011-06-04 RCSB #