data_4FG # _chem_comp.id 4FG _chem_comp.name 6-aminopyridine-3-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-16 _chem_comp.pdbx_modified_date 2016-03-11 _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 137.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FG _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 4YPX _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 4FG C2 C1 C 0 1 Y N N -21.171 40.701 -8.436 -0.080 1.256 0.004 C2 4FG 1 4FG C3 C2 C 0 1 Y N N -20.051 40.312 -9.135 -1.448 1.207 0.002 C3 4FG 2 4FG C5 C3 C 0 1 Y N N -19.823 42.280 -7.185 -0.073 -1.156 0.005 C5 4FG 3 4FG C1 C4 C 0 1 Y N N -21.075 41.699 -7.444 0.633 0.048 0.003 C1 4FG 4 4FG C4 C5 C 0 1 Y N N -18.816 40.947 -8.813 -2.087 -0.031 -0.001 C4 4FG 5 4FG C C6 C 0 1 N N N -22.243 42.154 -6.663 2.109 0.050 -0.001 C 4FG 6 4FG N2 N1 N 0 1 Y N N -18.695 41.941 -7.829 -1.389 -1.159 -0.001 N2 4FG 7 4FG N1 N2 N 0 1 N N N -17.661 40.608 -9.469 -3.471 -0.085 -0.003 N1 4FG 8 4FG N N3 N 0 1 N N N -22.138 43.352 -5.997 2.784 -1.117 -0.001 N 4FG 9 4FG O O1 O 0 1 N N N -23.294 41.508 -6.587 2.715 1.104 -0.003 O 4FG 10 4FG H1 H1 H 0 1 N N N -22.125 40.241 -8.647 0.439 2.203 0.002 H1 4FG 11 4FG H2 H2 H 0 1 N N N -20.106 39.552 -9.901 -2.026 2.119 0.002 H2 4FG 12 4FG H3 H3 H 0 1 N N N -19.764 43.044 -6.424 0.465 -2.093 0.005 H3 4FG 13 4FG H4 H4 H 0 1 N N N -16.903 41.154 -9.114 -3.988 0.736 -0.003 H4 4FG 14 4FG H5 H5 H 0 1 N N N -17.469 39.637 -9.325 -3.923 -0.943 -0.005 H5 4FG 15 4FG H6 H6 H 0 1 N N N -22.908 43.693 -5.457 2.300 -1.957 0.001 H6 4FG 16 4FG H7 H7 H 0 1 N N N -21.292 43.882 -6.052 3.754 -1.115 -0.004 H7 4FG 17 # 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 4FG N1 C4 SING N N 1 4FG C3 C4 DOUB Y N 2 4FG C3 C2 SING Y N 3 4FG C4 N2 SING Y N 4 4FG C2 C1 DOUB Y N 5 4FG N2 C5 DOUB Y N 6 4FG C1 C5 SING Y N 7 4FG C1 C SING N N 8 4FG C O DOUB N N 9 4FG C N SING N N 10 4FG C2 H1 SING N N 11 4FG C3 H2 SING N N 12 4FG C5 H3 SING N N 13 4FG N1 H4 SING N N 14 4FG N1 H5 SING N N 15 4FG N H6 SING N N 16 4FG N H7 SING N N 17 # 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 4FG SMILES ACDLabs 12.01 "c1c(cnc(c1)N)C(=O)N" 4FG InChI InChI 1.03 "InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)" 4FG InChIKey InChI 1.03 ZLWYEPMDOUQDBW-UHFFFAOYSA-N 4FG SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(N)nc1" 4FG SMILES CACTVS 3.385 "NC(=O)c1ccc(N)nc1" 4FG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)N" 4FG SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)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 4FG "SYSTEMATIC NAME" ACDLabs 12.01 6-aminopyridine-3-carboxamide 4FG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-azanylpyridine-3-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4FG "Create component" 2015-03-16 RCSB 4FG "Initial release" 2016-03-16 RCSB #