data_QND
# 
_chem_comp.id                                    QND 
_chem_comp.name                                  "QUINALDIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        173.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QND 
_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        1IDA 
_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 
QND N1  N1  N 0 1 Y N N 47.878 24.858 8.901  0.806  0.004  0.424  N1  QND 1  
QND C2  C2  C 0 1 Y N N 48.963 25.591 9.245  -0.155 -0.000 1.326  C2  QND 2  
QND C3  C3  C 0 1 Y N N 48.690 26.880 9.682  -1.508 -0.000 0.954  C3  QND 3  
QND C4  C4  C 0 1 Y N N 47.371 27.324 9.794  -1.849 -0.000 -0.366 C4  QND 4  
QND C5  C5  C 0 1 Y N N 44.976 26.917 9.512  -1.093 0.000  -2.697 C5  QND 5  
QND C6  C6  C 0 1 Y N N 43.939 26.077 9.166  -0.067 0.000  -3.592 C6  QND 6  
QND C7  C7  C 0 1 Y N N 44.240 24.815 8.726  1.258  -0.000 -3.161 C7  QND 7  
QND C8  C8  C 0 1 Y N N 45.572 24.401 8.586  1.566  -0.000 -1.836 C8  QND 8  
QND C9  C9  C 0 1 Y N N 46.317 26.495 9.414  -0.815 -0.000 -1.321 C9  QND 9  
QND C10 C10 C 0 1 Y N N 46.599 25.246 8.967  0.533  -0.001 -0.879 C10 QND 10 
QND C   C   C 0 1 N N N 50.306 25.111 9.052  0.199  -0.000 2.764  C   QND 11 
QND O1  O1  O 0 1 N N N 51.343 25.706 9.447  -0.675 0.000  3.606  O1  QND 12 
QND O2  O2  O 0 1 N Y N 50.385 23.952 8.354  1.493  -0.000 3.138  O2  QND 13 
QND H3  H3  H 0 1 N N N 49.524 27.553 9.941  -2.278 -0.000 1.712  H3  QND 14 
QND H4  H4  H 0 1 N N N 47.160 28.334 10.184 -2.885 -0.000 -0.672 H4  QND 15 
QND H5  H5  H 0 1 N N N 44.731 27.931 9.869  -2.116 0.000  -3.044 H5  QND 16 
QND H6  H6  H 0 1 N N N 42.889 26.408 9.239  -0.283 0.000  -4.650 H6  QND 17 
QND H7  H7  H 0 1 N N N 43.408 24.131 8.484  2.054  -0.000 -3.891 H7  QND 18 
QND H8  H8  H 0 1 N N N 45.812 23.406 8.174  2.599  -0.001 -1.520 H8  QND 19 
QND HO2 HO2 H 0 1 N N N 51.271 23.635 8.226  1.725  -0.000 4.077  HO2 QND 20 
# 
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 
QND N1 C2  DOUB Y N 1  
QND N1 C10 SING Y N 2  
QND C2 C3  SING Y N 3  
QND C2 C   SING N N 4  
QND C3 C4  DOUB Y N 5  
QND C3 H3  SING N N 6  
QND C4 C9  SING Y N 7  
QND C4 H4  SING N N 8  
QND C5 C6  DOUB Y N 9  
QND C5 C9  SING Y N 10 
QND C5 H5  SING N N 11 
QND C6 C7  SING Y N 12 
QND C6 H6  SING N N 13 
QND C7 C8  DOUB Y N 14 
QND C7 H7  SING N N 15 
QND C8 C10 SING Y N 16 
QND C8 H8  SING N N 17 
QND C9 C10 DOUB Y N 18 
QND C  O1  DOUB N N 19 
QND C  O2  SING N N 20 
QND O2 HO2 SING N N 21 
# 
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 
QND SMILES           ACDLabs              10.04 O=C(O)c1nc2ccccc2cc1                                                       
QND InChI            InChI                1.02b InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/f/h12H 
QND InChIKey         InChI                1.02b LOAUVZALPPNFOQ-XWKXFZRBCN                                                  
QND SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc2ccccc2n1                                                       
QND SMILES           CACTVS               3.341 OC(=O)c1ccc2ccccc2n1                                                       
QND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccc(n2)C(=O)O                                                   
QND SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccc(n2)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 
QND "SYSTEMATIC NAME" ACDLabs              10.04 "quinoline-2-carboxylic acid" 
QND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "quinoline-2-carboxylic acid" 
# 
