data_ES6
# 
_chem_comp.id                                    ES6 
_chem_comp.name                                  "2-oxo-1,2-dihydropyridine-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 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                     2009-12-04 
_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                        139.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ES6 
_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        3KQQ 
_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 
ES6 O01  O01  O 0 1 N N N 1.689  -1.122 -0.000 2.240  -1.404 0.003  O01  ES6 1  
ES6 C02  C02  C 0 1 N N N 1.516  0.088  -0.000 1.659  -0.336 0.001  C02  ES6 2  
ES6 O03  O03  O 0 1 N N N 2.559  0.740  -0.000 2.362  0.814  -0.007 O03  ES6 3  
ES6 C04  C04  C 0 1 N N N 0.239  0.668  0.000  0.190  -0.299 -0.001 C04  ES6 4  
ES6 C05  C05  C 0 1 N N N 0.084  2.079  0.000  -0.549 -1.481 0.001  C05  ES6 5  
ES6 C06  C06  C 0 1 N N N -1.188 2.677  0.000  -1.941 -1.406 0.000  C06  ES6 6  
ES6 C07  C07  C 0 1 N N N -2.323 1.855  0.000  -2.559 -0.197 -0.002 C07  ES6 7  
ES6 N08  N08  N 0 1 N N N -2.179 0.508  0.000  -1.848 0.955  -0.004 N08  ES6 8  
ES6 C09  C09  C 0 1 N N N -0.962 -0.098 0.000  -0.501 0.940  0.003  C09  ES6 9  
ES6 O10  O10  O 0 1 N N N -0.973 -1.351 -0.000 0.122  1.988  0.006  O10  ES6 10 
ES6 H05  H05  H 0 1 N N N 0.963  2.707  0.000  -0.052 -2.440 0.002  H05  ES6 11 
ES6 H06  H06  H 0 1 N N N -1.289 3.752  0.000  -2.530 -2.312 0.001  H06  ES6 12 
ES6 H07  H07  H 0 1 N N N -3.310 2.294  0.000  -3.638 -0.153 -0.003 H07  ES6 13 
ES6 HN08 HN08 H 0 0 N N N -3.000 -0.063 0.000  -2.315 1.805  -0.005 HN08 ES6 14 
ES6 H5   H5   H 0 1 N N N 3.303  0.149  0.000  3.326  0.739  -0.009 H5   ES6 15 
# 
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 
ES6 O01 C02  DOUB N N 1  
ES6 C02 O03  SING N N 2  
ES6 C02 C04  SING N N 3  
ES6 C04 C05  DOUB N N 4  
ES6 C04 C09  SING N N 5  
ES6 C05 C06  SING N N 6  
ES6 C05 H05  SING N N 7  
ES6 C06 C07  DOUB N N 8  
ES6 C06 H06  SING N N 9  
ES6 C07 N08  SING N N 10 
ES6 C07 H07  SING N N 11 
ES6 N08 C09  SING N N 12 
ES6 N08 HN08 SING N N 13 
ES6 C09 O10  DOUB N N 14 
ES6 H5  O03  SING N N 15 
# 
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 
ES6 SMILES_CANONICAL CACTVS               3.352 "OC(=O)C1=CC=CNC1=O"                                             
ES6 SMILES           CACTVS               3.352 "OC(=O)C1=CC=CNC1=O"                                             
ES6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1=CNC(=O)C(=C1)C(=O)O"                                         
ES6 SMILES           "OpenEye OEToolkits" 1.7.0 "C1=CNC(=O)C(=C1)C(=O)O"                                         
ES6 InChI            InChI                1.03  "InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)" 
ES6 InChIKey         InChI                1.03  UEYQJQVBUVAELZ-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 
ES6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-oxo-1H-pyridine-3-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 
ES6 "Create component"  2009-12-04 RCSB 
ES6 "Modify descriptor" 2011-06-04 RCSB 
# 
