data_PDC
# 
_chem_comp.id                                    PDC 
_chem_comp.name                                  "PYRIDINE-2,6-DICARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DIPICOLINIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_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                        167.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PDC 
_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        1ARZ 
_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 
PDC N1  N1  N 0 1 Y N N 76.908 56.312 8.629  0.405  0.004  0.000  N1  PDC 1  
PDC C2  C2  C 0 1 Y N N 76.420 55.689 7.482  -0.240 -0.000 1.155  C2  PDC 2  
PDC C3  C3  C 0 1 Y N N 76.736 54.359 7.212  -1.636 -0.000 1.191  C3  PDC 3  
PDC C4  C4  C 0 1 Y N N 77.536 53.636 8.103  -2.344 -0.000 0.000  C4  PDC 4  
PDC C5  C5  C 0 1 Y N N 78.002 54.250 9.281  -1.636 0.000  -1.191 C5  PDC 5  
PDC C6  C6  C 0 1 Y N N 77.688 55.599 9.549  -0.240 -0.000 -1.155 C6  PDC 6  
PDC C7  C7  C 0 1 N N N 75.599 56.419 6.665  0.525  -0.000 2.423  C7  PDC 7  
PDC O1  O1  O 0 1 N N N 74.992 55.814 5.649  -0.060 -0.000 3.486  O1  PDC 8  
PDC O2  O2  O 0 1 N N N 75.320 57.721 6.922  1.871  -0.000 2.396  O2  PDC 9  
PDC C8  C8  C 0 1 N N N 78.112 56.269 10.703 0.525  -0.000 -2.423 C8  PDC 10 
PDC O3  O3  O 0 1 N N N 78.619 55.586 11.763 -0.060 -0.000 -3.486 O3  PDC 11 
PDC O4  O4  O 0 1 N N N 77.906 57.568 10.827 1.871  -0.000 -2.396 O4  PDC 12 
PDC H3  H3  H 0 1 N N N 76.353 53.879 6.295  -2.158 -0.001 2.136  H3  PDC 13 
PDC H4  H4  H 0 1 N N N 77.797 52.588 7.878  -3.424 -0.000 0.000  H4  PDC 14 
PDC H5  H5  H 0 1 N N N 78.613 53.673 9.994  -2.158 -0.000 -2.136 H5  PDC 15 
PDC HO2 HO2 H 0 1 N N N 74.750 58.227 6.355  2.371  -0.000 3.224  HO2 PDC 16 
PDC HO4 HO4 H 0 1 N N N 78.193 58.022 11.610 2.371  -0.000 -3.224 HO4 PDC 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 
PDC N1 C2  DOUB Y N 1  
PDC N1 C6  SING Y N 2  
PDC C2 C3  SING Y N 3  
PDC C2 C7  SING N N 4  
PDC C3 C4  DOUB Y N 5  
PDC C3 H3  SING N N 6  
PDC C4 C5  SING Y N 7  
PDC C4 H4  SING N N 8  
PDC C5 C6  DOUB Y N 9  
PDC C5 H5  SING N N 10 
PDC C6 C8  SING N N 11 
PDC C7 O1  DOUB N N 12 
PDC C7 O2  SING N N 13 
PDC O2 HO2 SING N N 14 
PDC C8 O3  DOUB N N 15 
PDC C8 O4  SING N N 16 
PDC O4 HO4 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 
PDC SMILES           ACDLabs              10.04 O=C(O)c1nc(C(=O)O)ccc1                                                         
PDC InChI            InChI                1.02b InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H 
PDC InChIKey         InChI                1.02b WJJMNDUMQPNECX-FLKJISBTCV                                                      
PDC SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cccc(n1)C(O)=O                                                         
PDC SMILES           CACTVS               3.341 OC(=O)c1cccc(n1)C(O)=O                                                         
PDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(nc(c1)C(=O)O)C(=O)O                                                       
PDC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(nc(c1)C(=O)O)C(=O)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 
PDC "SYSTEMATIC NAME" ACDLabs              10.04 "pyridine-2,6-dicarboxylic acid" 
PDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "pyridine-2,6-dicarboxylic acid" 
# 
