data_8HQ
# 
_chem_comp.id                                    8HQ 
_chem_comp.name                                  "8-hydroxyquinoline-4-carboxylic 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                     2013-04-12 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                     8HQ 
_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        4BIS 
_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 
8HQ OAB OAB O 0 1 N N N 45.306 -55.400 -30.329 2.505  1.603  -0.112 OAB 8HQ 1  
8HQ OAA OAA O 0 1 N N N 44.281 -55.217 -28.431 3.721  -0.243 0.092  OAA 8HQ 2  
8HQ OAC OAC O 0 1 N N N 40.206 -57.256 -33.668 -3.558 -0.610 0.026  OAC 8HQ 3  
8HQ CAD CAD C 0 1 Y N N 41.980 -54.554 -29.944 1.292  -1.771 -0.018 CAD 8HQ 4  
8HQ CAE CAE C 0 1 Y N N 40.763 -54.627 -30.611 0.087  -2.469 -0.013 CAE 8HQ 5  
8HQ CAF CAF C 0 1 Y N N 42.453 -58.094 -33.467 -2.472 1.497  0.032  CAF 8HQ 6  
8HQ CAG CAG C 0 1 Y N N 43.676 -58.033 -32.810 -1.308 2.259  0.028  CAG 8HQ 7  
8HQ CAH CAH C 0 1 Y N N 43.018 -55.393 -30.330 1.280  -0.382 -0.009 CAH 8HQ 8  
8HQ NAI NAI N 0 1 Y N N 40.595 -55.539 -31.660 -1.069 -1.853 -0.001 NAI 8HQ 9  
8HQ CAK CAK C 0 1 Y N N 41.426 -57.248 -33.068 -2.415 0.122  0.022  CAK 8HQ 10 
8HQ CAL CAL C 0 1 Y N N 43.861 -57.133 -31.766 -0.081 1.664  0.015  CAL 8HQ 11 
8HQ CA0 CA0 C 0 1 N N N 44.243 -55.334 -29.674 2.537  0.393  -0.014 CA0 8HQ 12 
8HQ CAM CAM C 0 1 Y N N 42.827 -56.290 -31.373 0.018  0.268  0.004  CAM 8HQ 13 
8HQ CAN CAN C 0 1 Y N N 41.601 -56.346 -32.027 -1.158 -0.522 0.008  CAN 8HQ 14 
8HQ HAA HAA H 0 1 N N N 45.186 -55.193 -28.142 4.516  0.307  0.084  HAA 8HQ 15 
8HQ HAD HAD H 0 1 N N N 42.117 -53.853 -29.134 2.230  -2.306 -0.024 HAD 8HQ 16 
8HQ HAE HAE H 0 1 N N N 39.948 -53.981 -30.321 0.106  -3.549 -0.021 HAE 8HQ 17 
8HQ HAF HAF H 0 1 N N N 42.303 -58.791 -34.278 -3.432 1.990  0.042  HAF 8HQ 18 
8HQ HAG HAG H 0 1 N N N 44.483 -58.685 -33.110 -1.377 3.337  0.036  HAG 8HQ 19 
8HQ HAL HAL H 0 1 N N N 44.813 -57.088 -31.258 0.813  2.270  0.011  HAL 8HQ 20 
8HQ HOC HOC H 0 1 N N N 39.645 -56.610 -33.255 -3.897 -0.817 -0.856 HOC 8HQ 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 
8HQ OAA CA0 SING N N 1  
8HQ OAB CA0 DOUB N N 2  
8HQ OAC CAK SING N N 3  
8HQ CAD CAE SING Y N 4  
8HQ CAD CAH DOUB Y N 5  
8HQ CAE NAI DOUB Y N 6  
8HQ CAF CAG DOUB Y N 7  
8HQ CAF CAK SING Y N 8  
8HQ CAG CAL SING Y N 9  
8HQ CAH CAM SING Y N 10 
8HQ CAH CA0 SING N N 11 
8HQ NAI CAN SING Y N 12 
8HQ CAK CAN DOUB Y N 13 
8HQ CAL CAM DOUB Y N 14 
8HQ CAM CAN SING Y N 15 
8HQ OAC HOC SING N N 16 
8HQ OAA HAA SING N N 17 
8HQ CAD HAD SING N N 18 
8HQ CAE HAE SING N N 19 
8HQ CAF HAF SING N N 20 
8HQ CAG HAG SING N N 21 
8HQ CAL HAL 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 
8HQ SMILES           ACDLabs              12.01 "O=C(O)c1c2cccc(O)c2ncc1"                                                    
8HQ InChI            InChI                1.03  "InChI=1S/C10H7NO3/c12-8-3-1-2-6-7(10(13)14)4-5-11-9(6)8/h1-5,12H,(H,13,14)" 
8HQ InChIKey         InChI                1.03  KPTUKANGPPVLMD-UHFFFAOYSA-N                                                  
8HQ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccnc2c(O)cccc12"                                                    
8HQ SMILES           CACTVS               3.385 "OC(=O)c1ccnc2c(O)cccc12"                                                    
8HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(ccnc2c(c1)O)C(=O)O"                                                  
8HQ SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(ccnc2c(c1)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 
8HQ "SYSTEMATIC NAME" ACDLabs              12.01 "8-hydroxyquinoline-4-carboxylic acid"  
8HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-oxidanylquinoline-4-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 
8HQ "Create component"  2013-04-12 EBI  
8HQ "Initial release"   2014-02-05 RCSB 
8HQ "Modify descriptor" 2014-09-05 RCSB 
# 
