data_PJ7
# 
_chem_comp.id                                    PJ7 
_chem_comp.name                                  "4-aminofuran-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H5 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-20 
_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                        127.098 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PJ7 
_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        3PAA 
_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 
PJ7 N1   N1   N 0 1 N Y N 20.242 9.083  -12.876 3.164  -0.695 -0.000 N1   PJ7 1  
PJ7 O1   O1   O 0 1 N N N 24.430 12.591 -14.555 -2.171 -1.381 -0.000 O1   PJ7 2  
PJ7 O2   O2   O 0 1 N N N 24.768 12.842 -12.438 -2.675 0.784  -0.000 O2   PJ7 3  
PJ7 O3   O3   O 0 1 Y N N 22.905 11.197 -11.758 0.213  1.289  0.000  O3   PJ7 4  
PJ7 C5   C5   C 0 1 Y N N 21.237 9.979  -12.718 1.868  -0.148 0.000  C5   PJ7 5  
PJ7 C6   C6   C 0 1 Y N N 21.828 10.242 -11.520 1.549  1.170  0.000  C6   PJ7 6  
PJ7 C7   C7   C 0 1 Y N N 21.935 10.716 -13.666 0.658  -0.865 0.000  C7   PJ7 7  
PJ7 C8   C8   C 0 1 Y N N 22.935 11.445 -13.035 -0.347 0.062  0.000  C8   PJ7 8  
PJ7 C9   C9   C 0 1 N N N 24.080 12.364 -13.381 -1.783 -0.228 -0.000 C9   PJ7 9  
PJ7 HN1  HN1  H 0 1 N N N 19.962 8.734  -11.982 3.937  -0.109 -0.000 HN1  PJ7 10 
PJ7 HN1A HN1A H 0 0 N N N 19.463 9.525  -13.320 3.284  -1.657 0.003  HN1A PJ7 11 
PJ7 HO2  HO2  H 0 1 N N N 25.497 13.335 -12.796 -3.598 0.495  -0.000 HO2  PJ7 12 
PJ7 H6   H6   H 0 1 N N N 21.550 9.820  -10.566 2.254  1.988  -0.001 H6   PJ7 13 
PJ7 H7   H7   H 0 1 N N N 21.732 10.721 -14.727 0.544  -1.939 0.000  H7   PJ7 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 
PJ7 N1 C5   SING N N 1  
PJ7 N1 HN1  SING N N 2  
PJ7 N1 HN1A SING N N 3  
PJ7 O1 C9   DOUB N N 4  
PJ7 C9 O2   SING N N 5  
PJ7 O2 HO2  SING N N 6  
PJ7 C8 O3   SING Y N 7  
PJ7 O3 C6   SING Y N 8  
PJ7 C7 C5   SING Y N 9  
PJ7 C5 C6   DOUB Y N 10 
PJ7 C6 H6   SING N N 11 
PJ7 C7 C8   DOUB Y N 12 
PJ7 C7 H7   SING N N 13 
PJ7 C9 C8   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 
PJ7 SMILES           ACDLabs              12.01 "O=C(O)c1occ(N)c1"                                        
PJ7 SMILES_CANONICAL CACTVS               3.370 "Nc1coc(c1)C(O)=O"                                        
PJ7 SMILES           CACTVS               3.370 "Nc1coc(c1)C(O)=O"                                        
PJ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(coc1C(=O)O)N"                                        
PJ7 SMILES           "OpenEye OEToolkits" 1.7.0 "c1c(coc1C(=O)O)N"                                        
PJ7 InChI            InChI                1.03  "InChI=1S/C5H5NO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,6H2,(H,7,8)" 
PJ7 InChIKey         InChI                1.03  JZMYAVSMLZDPMH-UHFFFAOYSA-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 
PJ7 "SYSTEMATIC NAME" ACDLabs              12.01 "4-aminofuran-2-carboxylic acid"  
PJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-azanylfuran-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PJ7 "Create component"     2010-10-20 RCSB 
PJ7 "Modify aromatic_flag" 2011-06-04 RCSB 
PJ7 "Modify descriptor"    2011-06-04 RCSB 
#