data_HKD
# 
_chem_comp.id                                    HKD 
_chem_comp.name                                  "4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-09 
_chem_comp.pdbx_modified_date                    2018-11-02 
_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                        196.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HKD 
_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        6E0Q 
_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 
HKD OAA O1 O 0 1 N N N -20.582 18.183 18.623 -3.048 -1.638 -0.095 OAA HKD 1  
HKD CAC C1 C 0 1 N N N -19.767 18.611 17.779 -2.579 -0.379 0.007  CAC HKD 2  
HKD OAD O2 O 0 1 N N N -18.857 19.400 18.131 -3.353 0.552  0.102  OAD HKD 3  
HKD CAF C2 C 0 1 N N N -19.879 18.287 16.424 -1.121 -0.130 0.004  CAF HKD 4  
HKD CAG C3 C 0 1 N N N -18.907 17.399 15.993 -0.312 -1.275 0.014  CAG HKD 5  
HKD CAH C4 C 0 1 N N N -18.634 16.921 14.730 1.067  -1.355 0.014  CAH HKD 6  
HKD OAI O3 O 0 1 N N N -17.573 16.075 14.705 1.587  -2.609 0.024  OAI HKD 7  
HKD CAL C5 C 0 1 N N N -19.294 17.160 13.516 2.006  -0.300 0.004  CAL HKD 8  
HKD OAM O4 O 0 1 N N N -18.893 16.598 12.508 3.183  -0.632 0.005  OAM HKD 9  
HKD CAK C6 C 0 1 N N N -20.437 17.962 13.355 1.757  1.097  -0.009 CAK HKD 10 
HKD OAN O5 O 0 1 N N N -20.942 18.014 12.068 2.853  1.891  -0.016 OAN HKD 11 
HKD CAJ C7 C 0 1 N N N -21.136 18.707 14.315 0.538  1.752  -0.014 CAJ HKD 12 
HKD CAE C8 C 0 1 N N N -20.892 18.897 15.678 -0.740 1.210  -0.014 CAE HKD 13 
HKD CAB C9 C 0 1 N N N -21.799 19.763 16.365 -1.869 2.207  -0.021 CAB HKD 14 
HKD H1  H1 H 0 1 N N N -20.376 18.547 19.476 -4.008 -1.750 -0.089 H1  HKD 15 
HKD H2  H2 H 0 1 N N N -18.260 17.021 16.771 -0.837 -2.219 0.023  H2  HKD 16 
HKD H3  H3 H 0 1 N N N -17.440 15.759 13.819 2.553  -2.634 0.024  H3  HKD 17 
HKD H4  H4 H 0 1 N N N -20.410 17.473 11.496 3.690  1.406  -0.013 H4  HKD 18 
HKD H5  H5 H 0 1 N N N -22.009 19.220 13.938 0.587  2.831  -0.024 H5  HKD 19 
HKD H6  H6 H 0 1 N N N -21.508 19.835 17.423 -1.462 3.218  -0.025 H6  HKD 20 
HKD H7  H7 H 0 1 N N N -21.768 20.763 15.908 -2.480 2.058  -0.911 H7  HKD 21 
HKD H8  H8 H 0 1 N N N -22.819 19.358 16.292 -2.483 2.067  0.869  H8  HKD 22 
# 
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 
HKD OAN CAK SING N N 1  
HKD OAM CAL DOUB N N 2  
HKD CAK CAL SING N N 3  
HKD CAK CAJ DOUB N N 4  
HKD CAL CAH SING N N 5  
HKD CAJ CAE SING N N 6  
HKD OAI CAH SING N N 7  
HKD CAH CAG DOUB N N 8  
HKD CAE CAB SING N N 9  
HKD CAE CAF DOUB N N 10 
HKD CAG CAF SING N N 11 
HKD CAF CAC SING N N 12 
HKD CAC OAD DOUB N N 13 
HKD CAC OAA SING N N 14 
HKD OAA H1  SING N N 15 
HKD CAG H2  SING N N 16 
HKD OAI H3  SING N N 17 
HKD OAN H4  SING N N 18 
HKD CAJ H5  SING N N 19 
HKD CAB H6  SING N N 20 
HKD CAB H7  SING N N 21 
HKD CAB H8  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 
HKD SMILES           ACDLabs              12.01 "OC(=O)C=1C=C(O)C(=O)C(=CC=1C)O"                                                       
HKD InChI            InChI                1.03  "InChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12)" 
HKD InChIKey         InChI                1.03  KEEYDIDBXUKLPH-UHFFFAOYSA-N                                                            
HKD SMILES_CANONICAL CACTVS               3.385 "CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O"                                                      
HKD SMILES           CACTVS               3.385 "CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O"                                                      
HKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(C=C(C(=O)C(=C1)O)O)C(=O)O"                                                      
HKD SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=C(C=C(C(=O)C(=C1)O)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 
HKD "SYSTEMATIC NAME" ACDLabs              12.01 "4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid"                
HKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-4,6-bis(oxidanyl)-5-oxidanylidene-cyclohepta-1,3,6-triene-1-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 
HKD "Create component" 2018-07-09 RCSB 
HKD "Initial release"  2018-11-07 RCSB 
# 
