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                    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                        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 N N 2  
275 C2 N8  SING N N 3  
275 C3 C4  SING N N 4  
275 C4 C5  DOUB Y N 5  
275 C5 N6  SING Y N 6  
275 C5 C7  SING Y N 7  
275 C7 N8  DOUB N N 8  
275 N8 C9  SING Y N 9  
275 C1 H11 SING N N 10 
275 C1 H12 SING N N 11 
275 C1 H13 SING Y N 12 
275 C3 H3  SING N N 13 
275 C4 H4  SING N N 14 
275 N6 H61 SING Y 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 InChI            InChI                1.02b InChI=1/C7H11N2/c1-6-3-4-7(8)5-9(6)2/h3-5H,8H2,1-2H3/q+1 
275 InChIKey         InChI                1.02b FRIAZNRYPWQFFM-UHFFFAOYAF                                
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                                         
# 
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 
# 
