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 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 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 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" 4AP InChI InChI 1.03 "InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1" 4AP InChIKey InChI 1.03 NUKYPUAOHBNCPY-UHFFFAOYSA-O # 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 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4AP "Create component" 1999-07-08 EBI 4AP "Modify descriptor" 2011-06-04 RCSB #