data_PLQ
# 
_chem_comp.id                                    PLQ 
_chem_comp.name                                  1,4-benzoquinone 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "cyclohexa-2,5-diene-1,4-dione; QUINONE RING OF THE PLASTOQUINONE 9" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        108.095 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PLQ 
_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        3B6K 
_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 
PLQ O5 O5 O 0 1 N N N 8.001 28.334 5.301 -2.623 -0.000 -0.002 O5 PLQ 1  
PLQ C5 C5 C 0 1 N N N 7.183 28.799 6.238 -1.409 -0.000 -0.002 C5 PLQ 2  
PLQ C6 C6 C 0 1 N N N 6.766 27.926 7.366 -0.670 1.279  0.002  C6 PLQ 3  
PLQ C4 C4 C 0 1 N N N 6.686 30.185 6.155 -0.670 -1.279 0.002  C4 PLQ 4  
PLQ C3 C3 C 0 1 N N N 5.767 30.703 7.189 0.670  -1.279 0.002  C3 PLQ 5  
PLQ C2 C2 C 0 1 N N N 5.358 29.845 8.319 1.409  -0.000 -0.002 C2 PLQ 6  
PLQ O2 O2 O 0 1 N N N 4.535 30.324 9.258 2.623  -0.000 -0.002 O2 PLQ 7  
PLQ C1 C1 C 0 1 N N N 5.856 28.448 8.411 0.670  1.279  0.002  C1 PLQ 8  
PLQ H6 H6 H 0 1 N N N 7.127 26.910 7.424 -1.210 2.214  0.004  H6 PLQ 9  
PLQ H4 H4 H 0 1 N N N 6.994 30.821 5.338 -1.210 -2.214 0.004  H4 PLQ 10 
PLQ H3 H3 H 0 1 N N N 5.393 31.714 7.118 1.210  -2.214 0.004  H3 PLQ 11 
PLQ H1 H1 H 0 1 N N N 5.556 27.817 9.235 1.210  2.214  0.004  H1 PLQ 12 
# 
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 
PLQ O5 C5 DOUB N N 1  
PLQ C5 C6 SING N N 2  
PLQ C5 C4 SING N N 3  
PLQ C6 C1 DOUB N N 4  
PLQ C6 H6 SING N N 5  
PLQ C4 C3 DOUB N N 6  
PLQ C4 H4 SING N N 7  
PLQ C3 C2 SING N N 8  
PLQ C3 H3 SING N N 9  
PLQ C2 O2 DOUB N N 10 
PLQ C2 C1 SING N N 11 
PLQ C1 H1 SING N N 12 
# 
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 
PLQ SMILES           ACDLabs              10.04 O=C1C=CC(=O)C=C1                        
PLQ InChI            InChI                1.02b InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H 
PLQ InChIKey         InChI                1.02b AZQWKYJCGOJGHM-UHFFFAOYAR               
PLQ SMILES_CANONICAL CACTVS               3.341 O=C1C=CC(=O)C=C1                        
PLQ SMILES           CACTVS               3.341 O=C1C=CC(=O)C=C1                        
PLQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CC(=O)C=CC1=O                        
PLQ SMILES           "OpenEye OEToolkits" 1.5.0 C1=CC(=O)C=CC1=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 
PLQ "SYSTEMATIC NAME" ACDLabs              10.04 cyclohexa-2,5-diene-1,4-dione 
PLQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexa-2,5-diene-1,4-dione 
# 
