data_QNC
# 
_chem_comp.id                                    QNC 
_chem_comp.name                                  2-CARBONYLQUINOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 N O" 
_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                        157.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QNC 
_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        1JLD 
_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 
QNC O   O   O 0 1 N N N 51.470 25.435 9.367  -1.162 -0.000 -3.526 O   QNC 1  
QNC C   C   C 0 1 N N N 50.559 24.713 8.900  -0.018 -0.000 -3.140 C   QNC 2  
QNC N1  N1  N 0 1 Y N N 48.171 24.252 8.624  -0.730 0.004  -0.833 N1  QNC 3  
QNC C2  C2  C 0 1 Y N N 49.178 25.063 9.014  0.272  -0.000 -1.692 C2  QNC 4  
QNC C3  C3  C 0 1 Y N N 48.795 26.264 9.601  1.608  -0.000 -1.259 C3  QNC 5  
QNC C4  C4  C 0 1 Y N N 47.471 26.591 9.786  1.889  0.000  0.076  C4  QNC 6  
QNC C4A C4A C 0 1 Y N N 46.493 25.679 9.401  0.812  0.000  0.983  C4A QNC 7  
QNC C5  C5  C 0 1 Y N N 45.134 25.966 9.605  1.028  0.000  2.370  C5  QNC 8  
QNC C6  C6  C 0 1 Y N N 44.178 25.033 9.207  -0.036 -0.000 3.218  C6  QNC 9  
QNC C7  C7  C 0 1 Y N N 44.567 23.859 8.583  -1.342 -0.000 2.728  C7  QNC 10 
QNC C8  C8  C 0 1 Y N N 45.912 23.579 8.423  -1.590 -0.000 1.391  C8  QNC 11 
QNC C8A C8A C 0 1 Y N N 46.865 24.498 8.828  -0.515 -0.000 0.481  C8A QNC 12 
QNC H   H   H 0 1 N N N 50.955 23.808 8.409  0.793  -0.004 -3.853 H   QNC 13 
QNC H3  H3  H 0 1 N N N 49.566 26.980 9.930  2.411  -0.000 -1.981 H3  QNC 14 
QNC H4  H4  H 0 1 N N N 47.199 27.562 10.232 2.910  -0.000 0.427  H4  QNC 15 
QNC H5  H5  H 0 1 N N N 44.820 26.914 10.073 2.034  0.000  2.762  H5  QNC 16 
QNC H6  H6  H 0 1 N N N 43.106 25.224 9.387  0.131  -0.000 4.285  H6  QNC 17 
QNC H7  H7  H 0 1 N N N 43.807 23.148 8.214  -2.169 -0.001 3.422  H7  QNC 18 
QNC H8  H8  H 0 1 N N N 46.224 22.622 7.972  -2.608 -0.001 1.029  H8  QNC 19 
# 
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 
QNC O   C   DOUB N N 1  
QNC C   C2  SING N N 2  
QNC C   H   SING N N 3  
QNC N1  C2  DOUB Y N 4  
QNC N1  C8A SING Y N 5  
QNC C2  C3  SING Y N 6  
QNC C3  C4  DOUB Y N 7  
QNC C3  H3  SING N N 8  
QNC C4  C4A SING Y N 9  
QNC C4  H4  SING N N 10 
QNC C4A C5  DOUB Y N 11 
QNC C4A C8A SING Y N 12 
QNC C5  C6  SING Y N 13 
QNC C5  H5  SING N N 14 
QNC C6  C7  DOUB Y N 15 
QNC C6  H6  SING N N 16 
QNC C7  C8  SING Y N 17 
QNC C7  H7  SING N N 18 
QNC C8  C8A DOUB Y N 19 
QNC C8  H8  SING N N 20 
# 
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 
QNC SMILES           ACDLabs              10.04 O=Cc1nc2ccccc2cc1                                     
QNC InChI            InChI                1.02b InChI=1/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H 
QNC InChIKey         InChI                1.02b WPYJKGWLDJECQD-UHFFFAOYAZ                             
QNC SMILES_CANONICAL CACTVS               3.341 O=Cc1ccc2ccccc2n1                                     
QNC SMILES           CACTVS               3.341 O=Cc1ccc2ccccc2n1                                     
QNC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccc(n2)C=O                                 
QNC SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccc(n2)C=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 
QNC "SYSTEMATIC NAME" ACDLabs              10.04 quinoline-2-carbaldehyde 
QNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 quinoline-2-carbaldehyde 
# 
