data_HQU
# 
_chem_comp.id                                    HQU 
_chem_comp.name                                  "3-HYDROXYQUINALDIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 N O3" 
_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                    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                        189.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HQU 
_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        193D 
_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 
HQU N1  N1  N 0 1 Y N N 1.295  -4.511 11.908 1.034  -0.001 0.163  N1  HQU 1  
HQU C2  C2  C 0 1 Y N N 2.602  -4.810 11.823 0.166  0.007  1.156  C2  HQU 2  
HQU C3  C3  C 0 1 Y N N 3.142  -5.113 10.567 -1.221 0.011  0.917  C3  HQU 3  
HQU C4  C4  C 0 1 Y N N 2.359  -5.101 9.448  -1.688 0.017  -0.382 C4  HQU 4  
HQU C5  C5  C 0 1 Y N N 0.114  -4.743 8.492  -1.148 0.008  -2.770 C5  HQU 5  
HQU C6  C6  C 0 1 Y N N -1.236 -4.420 8.707  -0.209 -0.000 -3.755 C6  HQU 6  
HQU C7  C7  C 0 1 Y N N -1.707 -4.135 9.994  1.151  -0.011 -3.447 C7  HQU 7  
HQU C8  C8  C 0 1 Y N N -0.831 -4.169 11.078 1.579  -0.011 -2.157 C8  HQU 8  
HQU C9  C9  C 0 1 Y N N 0.501  -4.489 10.837 0.639  -0.001 -1.107 C9  HQU 9  
HQU C10 C10 C 0 1 Y N N 1.022  -4.790 9.563  -0.745 0.008  -1.424 C10 HQU 10 
HQU C   C   C 0 1 N N N 3.320  -4.777 13.022 0.660  0.006  2.551  C   HQU 11 
HQU O1  O1  O 0 1 N N N 4.520  -5.060 12.975 -0.127 0.014  3.474  O1  HQU 12 
HQU O2  O2  O 0 1 N Y N 2.643  -4.452 14.098 1.985  -0.003 2.795  O2  HQU 13 
HQU O3  O3  O 0 1 N N N 4.488  -5.420 10.452 -2.093 0.019  1.957  O3  HQU 14 
HQU H4  H4  H 0 1 N N N 2.800  -5.339 8.492  -2.747 0.026  -0.592 H4  HQU 15 
HQU H5  H5  H 0 1 N N N 0.457  -4.958 7.491  -2.198 0.017  -3.022 H5  HQU 16 
HQU H6  H6  H 0 1 N N N -1.916 -4.387 7.869  -0.521 -0.000 -4.789 H6  HQU 17 
HQU H7  H7  H 0 1 N N N -2.747 -3.891 10.151 1.876  -0.018 -4.247 H7  HQU 18 
HQU H8  H8  H 0 1 N N N -1.179 -3.956 12.079 2.637  -0.018 -1.937 H8  HQU 19 
HQU HO2 HO2 H 0 1 N N N 3.130  -4.429 14.912 2.308  -0.004 3.707  HO2 HQU 20 
HQU HO3 HO3 H 0 1 N N N 4.920  -5.296 11.322 -2.283 -0.904 2.170  HO3 HQU 21 
# 
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 
HQU N1 C2  DOUB Y N 1  
HQU N1 C9  SING Y N 2  
HQU C2 C3  SING Y N 3  
HQU C2 C   SING N N 4  
HQU C3 C4  DOUB Y N 5  
HQU C3 O3  SING N N 6  
HQU C4 C10 SING Y N 7  
HQU C4 H4  SING N N 8  
HQU C5 C6  DOUB Y N 9  
HQU C5 C10 SING Y N 10 
HQU C5 H5  SING N N 11 
HQU C6 C7  SING Y N 12 
HQU C6 H6  SING N N 13 
HQU C7 C8  DOUB Y N 14 
HQU C7 H7  SING N N 15 
HQU C8 C9  SING Y N 16 
HQU C8 H8  SING N N 17 
HQU C9 C10 DOUB Y N 18 
HQU C  O1  DOUB N N 19 
HQU C  O2  SING N N 20 
HQU O2 HO2 SING N N 21 
HQU O3 HO3 SING N N 22 
# 
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 
HQU SMILES           ACDLabs              10.04 "O=C(O)c1nc2ccccc2cc1O"                                                      
HQU SMILES_CANONICAL CACTVS               3.341 "OC(=O)c1nc2ccccc2cc1O"                                                      
HQU SMILES           CACTVS               3.341 "OC(=O)c1nc2ccccc2cc1O"                                                      
HQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(c(n2)C(=O)O)O"                                                
HQU SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(c(n2)C(=O)O)O"                                                
HQU InChI            InChI                1.03  "InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)" 
HQU InChIKey         InChI                1.03  WHKZBVQIMVUGIH-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 
HQU "SYSTEMATIC NAME" ACDLabs              10.04 "3-hydroxyquinoline-2-carboxylic acid" 
HQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxyquinoline-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 
HQU "Create component"  1999-07-08 RCSB 
HQU "Modify descriptor" 2011-06-04 RCSB 
# 
