data_275 # _chem_comp.id 275 _chem_comp.name 5-amino-1,2-dimethylpyridinium _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2007-10-17 _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 123.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 275 _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 2RBV _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 275 C1 C1 C 0 1 N N N 14.460 -1.635 4.509 2.555 0.872 0.002 C1 275 1 275 C2 C2 C 0 1 Y N N 15.871 -2.206 4.480 1.082 0.553 0.002 C2 275 2 275 C3 C3 C 0 1 Y N N 16.510 -2.475 3.275 0.162 1.585 -0.001 C3 275 3 275 C4 C4 C 0 1 Y N N 17.801 -3.004 3.250 -1.191 1.285 -0.002 C4 275 4 275 C5 C5 C 0 1 Y N N 18.468 -3.279 4.445 -1.572 -0.054 0.001 C5 275 5 275 N6 N6 N 0 1 N N N 19.703 -3.798 4.419 -2.924 -0.407 -0.000 N6 275 6 275 C7 C7 C 0 1 Y N N 17.832 -3.016 5.657 -0.587 -1.035 0.004 C7 275 7 275 N8 N8 N 1 1 Y N N 16.535 -2.483 5.681 0.689 -0.705 -0.001 N8 275 8 275 C9 C9 C 0 1 N N N 15.875 -2.218 6.995 1.699 -1.767 -0.003 C9 275 9 275 H11 H11 H 0 1 N N N 14.141 -1.497 5.553 2.932 0.847 1.024 H11 275 10 275 H12 H12 H 0 1 N N N 14.446 -0.665 3.991 3.086 0.134 -0.600 H12 275 11 275 H13 H13 H 0 1 N N N 13.773 -2.330 4.005 2.712 1.865 -0.419 H13 275 12 275 H3 H3 H 0 1 N N N 16.000 -2.272 2.345 0.493 2.613 -0.003 H3 275 13 275 H4 H4 H 0 1 N N N 18.285 -3.201 2.305 -1.932 2.071 -0.004 H4 275 14 275 H61 H61 H 0 1 N N N 19.991 -3.927 3.470 -3.605 0.283 -0.003 H61 275 15 275 H62 H62 H 0 1 N N N 20.336 -3.174 4.877 -3.181 -1.342 0.002 H62 275 16 275 H7 H7 H 0 1 N N N 18.342 -3.224 6.586 -0.871 -2.077 0.006 H7 275 17 275 H91 H91 H 0 1 N N N 16.639 -2.153 7.783 2.028 -1.958 1.018 H91 275 18 275 H92 H92 H 0 1 N N N 15.321 -1.269 6.942 1.268 -2.677 -0.422 H92 275 19 275 H93 H93 H 0 1 N N N 15.178 -3.037 7.227 2.551 -1.456 -0.608 H93 275 20 # 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 275 C1 C2 SING N N 1 275 C2 C3 DOUB Y N 2 275 C2 N8 SING Y N 3 275 C3 C4 SING Y N 4 275 C4 C5 DOUB Y N 5 275 C5 N6 SING N N 6 275 C5 C7 SING Y N 7 275 C7 N8 DOUB Y N 8 275 N8 C9 SING N N 9 275 C1 H11 SING N N 10 275 C1 H12 SING N N 11 275 C1 H13 SING N N 12 275 C3 H3 SING N N 13 275 C4 H4 SING N N 14 275 N6 H61 SING N N 15 275 N6 H62 SING N N 16 275 C7 H7 SING N N 17 275 C9 H91 SING N N 18 275 C9 H92 SING N N 19 275 C9 H93 SING N N 20 # 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 275 SMILES ACDLabs 10.04 "Nc1c[n+](c(cc1)C)C" 275 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(N)c[n+]1C" 275 SMILES CACTVS 3.341 "Cc1ccc(N)c[n+]1C" 275 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(c[n+]1C)N" 275 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(c[n+]1C)N" 275 InChI InChI 1.03 "InChI=1S/C7H11N2/c1-6-3-4-7(8)5-9(6)2/h3-5H,8H2,1-2H3/q+1" 275 InChIKey InChI 1.03 FRIAZNRYPWQFFM-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 275 "SYSTEMATIC NAME" ACDLabs 10.04 5-amino-1,2-dimethylpyridinium 275 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,6-dimethylpyridin-1-ium-3-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 275 "Create component" 2007-10-17 RCSB 275 "Modify aromatic_flag" 2011-06-04 RCSB 275 "Modify descriptor" 2011-06-04 RCSB #