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 
# 
