data_YQA
# 
_chem_comp.id                                    YQA 
_chem_comp.name                                  5-hydroxy,-4,5-dihydroquinolinate 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-29 
_chem_comp.pdbx_modified_date                    2018-04-20 
_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                        185.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YQA 
_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        6F48 
_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 
YQA O1 O1 O 0 1 N N N 8.876  2.589  11.479 -1.864 -1.407 1.299  O1 YQA 1  
YQA C7 C1 C 0 1 N N N 9.919  2.272  10.886 -1.503 -1.197 0.019  C7 YQA 2  
YQA O2 O2 O 0 1 N N N 10.148 2.845  9.799  -2.303 -1.379 -0.875 O2 YQA 3  
YQA C2 C2 C 0 1 N N N 10.789 1.195  11.421 -0.126 -0.744 -0.299 C2 YQA 4  
YQA N1 N1 N 0 1 N N N 11.319 0.384  10.511 0.838  -1.663 -0.573 N1 YQA 5  
YQA C6 C3 C 0 1 N N N 11.963 -0.666 10.740 2.093  -1.373 -0.502 C6 YQA 6  
YQA C5 C4 C 0 1 N N R 12.538 -0.966 12.092 2.553  0.004  -0.108 C5 YQA 7  
YQA O9 O3 O 0 1 N N N 12.546 -2.385 12.322 2.627  0.092  1.317  O9 YQA 8  
YQA C4 C5 C 0 1 N N N 11.748 -0.281 13.194 1.559  1.044  -0.632 C4 YQA 9  
YQA C3 C6 C 0 1 N N N 11.013 0.952  12.716 0.156  0.585  -0.319 C3 YQA 10 
YQA C8 C7 C 0 1 N N N 10.562 1.869  13.746 -0.894 1.567  -0.032 C8 YQA 11 
YQA O4 O4 O 0 1 N N N 9.878  1.428  14.697 -0.638 2.886  -0.157 O4 YQA 12 
YQA O3 O5 O 0 1 N N N 10.885 3.072  13.647 -1.997 1.194  0.319  O3 YQA 13 
YQA H1 H1 H 0 1 N N N 8.412  3.246  10.974 -2.771 -1.701 1.457  H1 YQA 14 
YQA H2 H2 H 0 1 N N N 12.108 -1.376 9.940  2.826  -2.133 -0.730 H2 YQA 15 
YQA H4 H4 H 0 1 N N N 13.570 -0.587 12.123 3.538  0.195  -0.535 H4 YQA 16 
YQA H5 H5 H 0 1 N N N 12.912 -2.565 13.180 3.239  -0.539 1.719  H5 YQA 17 
YQA H6 H6 H 0 1 N N N 11.012 -0.995 13.593 1.747  2.004  -0.152 H6 YQA 18 
YQA H7 H7 H 0 1 N N N 12.444 0.014  13.993 1.675  1.147  -1.711 H7 YQA 19 
YQA H9 H9 H 0 1 N N N 9.665  2.138  15.291 -1.362 3.495  0.043  H9 YQA 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 
YQA O2 C7 DOUB N N 1  
YQA N1 C6 DOUB N N 2  
YQA N1 C2 SING N N 3  
YQA C6 C5 SING N N 4  
YQA C7 C2 SING N N 5  
YQA C7 O1 SING N N 6  
YQA C2 C3 DOUB N N 7  
YQA C5 O9 SING N N 8  
YQA C5 C4 SING N N 9  
YQA C3 C4 SING N N 10 
YQA C3 C8 SING N N 11 
YQA O3 C8 DOUB N N 12 
YQA C8 O4 SING N N 13 
YQA O1 H1 SING N N 14 
YQA C6 H2 SING N N 15 
YQA C5 H4 SING N N 16 
YQA O9 H5 SING N N 17 
YQA C4 H6 SING N N 18 
YQA C4 H7 SING N N 19 
YQA O4 H9 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 
YQA InChI            InChI                1.03  "InChI=1S/C7H7NO5/c9-3-1-4(6(10)11)5(7(12)13)8-2-3/h2-3,9H,1H2,(H,10,11)(H,12,13)/t3-/m1/s1" 
YQA InChIKey         InChI                1.03  DNLLCWBTFPFCLN-GSVOUGTGSA-N                                                                  
YQA SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CC(=C(N=C1)C(O)=O)C(O)=O"                                                           
YQA SMILES           CACTVS               3.385 "O[CH]1CC(=C(N=C1)C(O)=O)C(O)=O"                                                             
YQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H](C=NC(=C1C(=O)O)C(=O)O)O"                                                            
YQA SMILES           "OpenEye OEToolkits" 2.0.6 "C1C(C=NC(=C1C(=O)O)C(=O)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 
YQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-oxidanyl-3,4-dihydropyridine-5,6-dicarboxylic 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 
YQA "Create component" 2017-11-29 EBI  
YQA "Initial release"  2018-04-25 RCSB 
# 
