data_4AP
# 
_chem_comp.id                                    4AP 
_chem_comp.name                                  4-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                     4AP 
_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        1AEG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4AP N1   N1   N 1 1 Y N N 33.186 93.216 48.742 -1.768 0.000  0.001  N1   4AP 1  
4AP C2   C2   C 0 1 Y N N 33.402 92.995 47.417 -1.127 -1.154 0.002  C2   4AP 2  
4AP C3   C3   C 0 1 Y N N 32.402 93.202 46.506 0.252  -1.197 -0.004 C3   4AP 3  
4AP C4   C4   C 0 1 Y N N 31.122 93.651 46.945 0.967  0.000  0.001  C4   4AP 4  
4AP C5   C5   C 0 1 Y N N 30.945 93.869 48.342 0.252  1.197  -0.001 C5   4AP 5  
4AP C6   C6   C 0 1 Y N N 31.983 93.646 49.204 -1.127 1.154  -0.001 C6   4AP 6  
4AP N4   N4   N 0 1 N N N 30.125 93.861 46.076 2.359  0.000  0.001  N4   4AP 7  
4AP HN1  HN1  H 0 1 N N N 33.942 93.057 49.400 -2.738 0.000  0.001  HN1  4AP 8  
4AP H2   H2   H 0 1 N N N 34.390 92.654 47.137 -1.689 -2.076 0.003  H2   4AP 9  
4AP H3   H3   H 0 1 N N N 32.595 93.019 45.455 0.770  -2.145 -0.003 H3   4AP 10 
4AP H5   H5   H 0 1 N N N 29.993 94.210 48.733 0.770  2.145  -0.001 H5   4AP 11 
4AP H6   H6   H 0 1 N N N 31.899 93.794 50.274 -1.689 2.076  -0.002 H6   4AP 12 
4AP HN41 1HN4 H 0 0 N N N 30.246 93.709 45.084 2.844  0.840  0.000  HN41 4AP 13 
4AP HN42 2HN4 H 0 0 N N N 29.215 94.179 46.381 2.844  -0.840 0.006  HN42 4AP 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 
4AP N1 C2   SING Y N 1  
4AP N1 C6   DOUB Y N 2  
4AP N1 HN1  SING N N 3  
4AP C2 C3   DOUB Y N 4  
4AP C2 H2   SING N N 5  
4AP C3 C4   SING Y N 6  
4AP C3 H3   SING N N 7  
4AP C4 C5   DOUB Y N 8  
4AP C4 N4   SING N N 9  
4AP C5 C6   SING Y N 10 
4AP C5 H5   SING N N 11 
4AP C6 H6   SING N N 12 
4AP N4 HN41 SING N N 13 
4AP N4 HN42 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 
4AP SMILES           ACDLabs              10.04 Nc1cc[nH+]cc1                                                          
4AP InChI            InChI                1.02b InChI=1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1/fC5H7N2/h7H,6H2/q+1 
4AP InChIKey         InChI                1.02b NUKYPUAOHBNCPY-WOUBJEPVCB                                              
4AP SMILES_CANONICAL CACTVS               3.341 Nc1cc[nH+]cc1                                                          
4AP SMILES           CACTVS               3.341 Nc1cc[nH+]cc1                                                          
4AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c[nH+]ccc1N                                                          
4AP SMILES           "OpenEye OEToolkits" 1.5.0 c1c[nH+]ccc1N                                                          
# 
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 
4AP "SYSTEMATIC NAME" ACDLabs              10.04 4-aminopyridinium     
4AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyridin-1-ium-4-amine 
# 
