data_HQ9
# 
_chem_comp.id                                    HQ9 
_chem_comp.name                                  "2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-30 
_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                        168.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HQ9 
_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        3ZDS 
_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 
HQ9 C1     C1     C 0 1 N N N -30.588 40.395 -6.570  2.377  -0.334 -0.062 C1     HQ9 1  
HQ9 C2     C2     C 0 1 N N N -29.716 41.170 -7.530  1.429  -0.338 1.110  C2     HQ9 2  
HQ9 "C1'"  "C1'"  C 0 1 N N N -29.396 40.470 -8.820  0.027  -0.083 0.623  "C1'"  HQ9 3  
HQ9 "C2'"  "C2'"  C 0 1 N N N -30.118 40.575 -9.910  -0.758 -1.124 0.379  "C2'"  HQ9 4  
HQ9 "C3'"  "C3'"  C 0 1 N N N -29.975 39.583 -11.022 -2.140 -0.897 -0.085 "C3'"  HQ9 5  
HQ9 "O3'"  "O3'"  O 0 1 N N N -30.719 39.616 -12.230 -2.786 -1.791 -0.598 "O3'"  HQ9 6  
HQ9 "C4'"  "C4'"  C 0 1 N N N -28.937 38.509 -10.844 -2.711 0.451  0.095  "C4'"  HQ9 7  
HQ9 "C5'"  "C5'"  C 0 1 N N N -28.224 38.444 -9.770  -1.904 1.474  0.342  "C5'"  HQ9 8  
HQ9 "C6'"  "C6'"  C 0 1 N N S -28.343 39.487 -8.659  -0.419 1.334  0.442  "C6'"  HQ9 9  
HQ9 "O6'"  "O6'"  O 0 1 N N N -28.018 39.073 -7.361  0.169  1.852  -0.753 "O6'"  HQ9 10 
HQ9 O1     O1     O 0 1 N N N -30.562 40.664 -5.377  3.688  -0.542 0.134  O1     HQ9 11 
HQ9 O2     O2     O 0 1 N N N -31.648 40.053 -7.007  1.955  -0.148 -1.179 O2     HQ9 12 
HQ9 H21C   H21C   H 0 0 N N N -30.232 42.110 -7.773  1.471  -1.308 1.607  H21C   HQ9 13 
HQ9 H22C   H22C   H 0 0 N N N -28.767 41.394 -7.021  1.718  0.443  1.813  H22C   HQ9 14 
HQ9 H1     H1     H 0 1 N N N -31.428 40.545 -5.006  4.257  -0.530 -0.648 H1     HQ9 15 
HQ9 "H2'"  "H2'"  H 0 1 N N N -30.824 41.387 -10.006 -0.389 -2.129 0.519  "H2'"  HQ9 16 
HQ9 "H4'"  "H4'"  H 0 1 N N N -28.786 37.781 -11.627 -3.778 0.604  0.026  "H4'"  HQ9 17 
HQ9 "H5'"  "H5'"  H 0 1 N N N -27.524 37.630 -9.653  -2.339 2.452  0.481  "H5'"  HQ9 18 
HQ9 "H6'"  "H6'"  H 0 1 N N N -27.465 40.106 -8.896  -0.065 1.924  1.288  "H6'"  HQ9 19 
HQ9 "H6'A" "H6'A" H 0 0 N N N -27.318 38.432 -7.399  -0.071 2.770  -0.943 "H6'A" HQ9 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 
HQ9 C1    C2     SING N N 1  
HQ9 C1    O1     SING N N 2  
HQ9 C1    O2     DOUB N N 3  
HQ9 C2    "C1'"  SING N N 4  
HQ9 "C1'" "C2'"  DOUB N N 5  
HQ9 "C1'" "C6'"  SING N N 6  
HQ9 "C2'" "C3'"  SING N N 7  
HQ9 "C3'" "O3'"  DOUB N N 8  
HQ9 "C3'" "C4'"  SING N N 9  
HQ9 "C4'" "C5'"  DOUB N N 10 
HQ9 "C5'" "C6'"  SING N N 11 
HQ9 "C6'" "O6'"  SING N N 12 
HQ9 C2    H21C   SING N N 13 
HQ9 C2    H22C   SING N N 14 
HQ9 O1    H1     SING N N 15 
HQ9 "C2'" "H2'"  SING N N 16 
HQ9 "C4'" "H4'"  SING N N 17 
HQ9 "C5'" "H5'"  SING N N 18 
HQ9 "C6'" "H6'"  SING N N 19 
HQ9 "O6'" "H6'A" 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 
HQ9 SMILES           ACDLabs              12.01 "O=C(O)CC1=CC(=O)C=CC1O"                                                           
HQ9 InChI            InChI                1.03  "InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,7,10H,4H2,(H,11,12)/t7-/m0/s1" 
HQ9 InChIKey         InChI                1.03  SORMFPBLGIOKJT-ZETCQYMHSA-N                                                        
HQ9 SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C=CC(=O)C=C1CC(O)=O"                                                       
HQ9 SMILES           CACTVS               3.385 "O[CH]1C=CC(=O)C=C1CC(O)=O"                                                        
HQ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)C=C([C@H]1O)CC(=O)O"                                                     
HQ9 SMILES           "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)C=C(C1O)CC(=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 
HQ9 "SYSTEMATIC NAME" ACDLabs              12.01 "[(6S)-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid"                 
HQ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(6S)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic 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 
HQ9 "Create component"  2012-11-30 EBI  
HQ9 "Initial release"   2013-07-24 RCSB 
HQ9 "Modify descriptor" 2014-09-05 RCSB 
# 
