data_BTT
# 
_chem_comp.id                                    BTT 
_chem_comp.name                                  BENZENE-1,2,4,5-TETROL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-30 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        142.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BTT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1TI6 
_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 
BTT C1  C1  C 0 1 Y N N 20.683 -82.504 -37.455 0.695  -0.007 1.200  C1  BTT 1  
BTT C2  C2  C 0 1 Y N N 20.680 -82.748 -39.020 -0.695 0.007  1.200  C2  BTT 2  
BTT C3  C3  C 0 1 Y N N 21.735 -81.930 -39.917 -1.387 0.033  0.000  C3  BTT 3  
BTT C4  C4  C 0 1 Y N N 22.619 -81.038 -39.327 -0.694 0.036  -1.199 C4  BTT 4  
BTT C5  C5  C 0 1 Y N N 22.608 -80.818 -37.797 0.695  0.016  -1.199 C5  BTT 5  
BTT C6  C6  C 0 1 Y N N 21.569 -81.617 -36.902 1.388  -0.006 0.000  C6  BTT 6  
BTT O1  O1  O 0 1 N N N 19.866 -83.107 -36.574 1.375  -0.029 2.378  O1  BTT 7  
BTT O2  O2  O 0 1 N N N 19.902 -83.520 -39.452 -1.375 0.004  2.378  O2  BTT 8  
BTT O4  O4  O 0 1 N N N 23.529 -80.316 -39.990 -1.374 0.058  -2.378 O4  BTT 9  
BTT O5  O5  O 0 1 N N N 22.388 -79.572 -37.507 1.376  0.018  -2.378 O5  BTT 10 
BTT H3  H3  H 0 1 N N N 21.861 -81.984 -41.011 -2.467 0.048  0.000  H3  BTT 11 
BTT H6  H6  H 0 1 N N N 21.453 -81.550 -35.807 2.468  -0.021 0.000  H6  BTT 12 
BTT HO1 HO1 H 0 1 N N N 19.868 -82.961 -35.635 1.528  0.891  2.629  HO1 BTT 13 
BTT HO2 HO2 H 0 1 N N N 19.900 -83.666 -40.391 -1.531 -0.921 2.609  HO2 BTT 14 
BTT HO4 HO4 H 0 1 N N N 24.134 -79.705 -39.586 -1.527 -0.863 -2.629 HO4 BTT 15 
BTT HO5 HO5 H 0 1 N N N 22.381 -79.437 -36.567 1.502  -0.906 -2.629 HO5 BTT 16 
# 
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 
BTT C1 C2  DOUB Y N 1  
BTT C1 C6  SING Y N 2  
BTT C1 O1  SING N N 3  
BTT C2 C3  SING Y N 4  
BTT C2 O2  SING N N 5  
BTT C3 C4  DOUB Y N 6  
BTT C3 H3  SING N N 7  
BTT C4 C5  SING Y N 8  
BTT C4 O4  SING N N 9  
BTT C5 C6  DOUB Y N 10 
BTT C5 O5  SING N N 11 
BTT C6 H6  SING N N 12 
BTT O1 HO1 SING N N 13 
BTT O2 HO2 SING N N 14 
BTT O4 HO4 SING N N 15 
BTT O5 HO5 SING N N 16 
# 
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 
BTT SMILES           ACDLabs              10.04 "Oc1c(O)cc(O)c(O)c1"                                 
BTT SMILES_CANONICAL CACTVS               3.341 "Oc1cc(O)c(O)cc1O"                                   
BTT SMILES           CACTVS               3.341 "Oc1cc(O)c(O)cc1O"                                   
BTT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1O)O)O)O"                                 
BTT SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1O)O)O)O"                                 
BTT InChI            InChI                1.03  "InChI=1S/C6H6O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7-10H" 
BTT InChIKey         InChI                1.03  UYQMSQMCIYSXOW-UHFFFAOYSA-N                          
# 
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 
BTT "SYSTEMATIC NAME" ACDLabs              10.04 benzene-1,2,4,5-tetrol 
BTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 benzene-1,2,4,5-tetrol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BTT "Create component"  2004-07-30 RCSB 
BTT "Modify descriptor" 2011-06-04 RCSB 
#