data_2AP
# 
_chem_comp.id                                    2AP 
_chem_comp.name                                  2-AMINOPYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        95.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2AP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AEO 
_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 
2AP N1   N1  N 1 1 Y N N -10.773 53.942 110.901 0.252  -1.126 -0.003 N1   2AP 1  
2AP C2   C2  C 0 1 Y N N -11.490 52.917 110.361 0.891  0.034  0.001  C2   2AP 2  
2AP C3   C3  C 0 1 Y N N -10.880 51.641 110.339 0.184  1.232  0.000  C3   2AP 3  
2AP C4   C4  C 0 1 Y N N -9.610  51.481 110.852 -1.199 1.197  -0.001 C4   2AP 4  
2AP C5   C5  C 0 1 Y N N -8.904  52.575 111.403 -1.830 -0.040 0.001  C5   2AP 5  
2AP C6   C6  C 0 1 Y N N -9.511  53.799 111.414 -1.066 -1.190 0.002  C6   2AP 6  
2AP N    N   N 0 1 N N N -12.720 53.156 109.882 2.281  0.055  0.001  N    2AP 7  
2AP HN1  HN1 H 0 1 N N N -11.189 54.869 110.928 0.766  -1.949 -0.002 HN1  2AP 8  
2AP H3   H3  H 0 1 N N N -11.428 50.807 109.915 0.707  2.177  -0.001 H3   2AP 9  
2AP H4   H4  H 0 1 N N N -9.150  50.497 110.830 -1.774 2.110  -0.001 H4   2AP 10 
2AP H5   H5  H 0 1 N N N -7.906  52.459 111.807 -2.908 -0.102 0.001  H5   2AP 11 
2AP H6   H6  H 0 1 N N N -9.062  54.701 111.811 -1.553 -2.154 0.003  H6   2AP 12 
2AP HN1A 1HN H 0 0 N N N -13.155 54.068 109.897 2.753  0.902  0.000  HN1A 2AP 13 
2AP HN2  2HN H 0 1 N N N -13.261 52.403 109.477 2.779  -0.778 0.006  HN2  2AP 14 
# 
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 
2AP N1 C2   SING Y N 1  
2AP N1 C6   DOUB Y N 2  
2AP N1 HN1  SING N N 3  
2AP C2 C3   DOUB Y N 4  
2AP C2 N    SING N N 5  
2AP C3 C4   SING Y N 6  
2AP C3 H3   SING N N 7  
2AP C4 C5   DOUB Y N 8  
2AP C4 H4   SING N N 9  
2AP C5 C6   SING Y N 10 
2AP C5 H5   SING N N 11 
2AP C6 H6   SING N N 12 
2AP N  HN1A SING N N 13 
2AP N  HN2  SING N N 14 
# 
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 
2AP SMILES           ACDLabs              10.04 Nc1[nH+]cccc1                                                          
2AP InChI            InChI                1.02b InChI=1/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)/p+1/fC5H7N2/h7H,6H2/q+1 
2AP InChIKey         InChI                1.02b ICSNLGPSRYBMBD-WOUBJEPVCG                                              
2AP SMILES_CANONICAL CACTVS               3.341 Nc1cccc[nH+]1                                                          
2AP SMILES           CACTVS               3.341 Nc1cccc[nH+]1                                                          
2AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc[nH+]c(c1)N                                                        
2AP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc[nH+]c(c1)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 
2AP "SYSTEMATIC NAME" ACDLabs              10.04 2-aminopyridinium     
2AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyridin-1-ium-2-amine 
# 
