data_PYG # _chem_comp.id PYG _chem_comp.name "BENZENE-1,2,3-TRIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PYROGALLOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 126.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PYG _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 1TI4 _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 PYG C1 C1 C 0 1 Y N N 22.696 -80.814 -37.402 0.012 -0.013 1.202 C1 PYG 1 PYG C2 C2 C 0 1 Y N N 22.887 -80.925 -38.871 -0.683 0.011 -0.000 C2 PYG 2 PYG C3 C3 C 0 1 Y N N 22.102 -81.876 -39.654 0.014 0.030 -1.202 C3 PYG 3 PYG C4 C4 C 0 1 Y N N 21.125 -82.720 -39.028 1.401 0.014 -1.196 C4 PYG 4 PYG C5 C5 C 0 1 Y N N 20.908 -82.635 -37.613 2.089 -0.015 0.001 C5 PYG 5 PYG C6 C6 C 0 1 Y N N 21.675 -81.701 -36.809 1.398 -0.029 1.199 C6 PYG 6 PYG O1 O1 O 0 1 N N N 22.613 -79.399 -37.298 -0.666 -0.026 2.381 O1 PYG 7 PYG O2 O2 O 0 1 N N N 23.840 -80.120 -39.568 -2.044 0.026 -0.001 O2 PYG 8 PYG O3 O3 O 0 1 N N N 22.126 -82.162 -41.098 -0.661 0.059 -2.381 O3 PYG 9 PYG H4 H4 H 0 1 N N N 20.541 -83.433 -39.634 1.944 0.025 -2.130 H4 PYG 10 PYG H5 H5 H 0 1 N N N 20.152 -83.287 -37.144 3.168 -0.028 0.002 H5 PYG 11 PYG H6 H6 H 0 1 N N N 21.478 -81.664 -35.724 1.939 -0.052 2.133 H6 PYG 12 PYG HO1 HO1 H 0 1 N N N 22.491 -79.328 -36.359 -0.795 0.896 2.640 HO1 PYG 13 PYG HO2 HO2 H 0 1 N N N 23.962 -80.191 -40.507 -2.334 -0.895 -0.022 HO2 PYG 14 PYG HO3 HO3 H 0 1 N N N 21.616 -82.780 -41.607 -0.811 -0.860 -2.640 HO3 PYG 15 # # 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 PYG C1 C2 DOUB Y N 1 PYG C1 C6 SING Y N 2 PYG C1 O1 SING N N 3 PYG C2 C3 SING Y N 4 PYG C2 O2 SING N N 5 PYG C3 C4 DOUB Y N 6 PYG C3 O3 SING N N 7 PYG C4 C5 SING Y N 8 PYG C4 H4 SING N N 9 PYG C5 C6 DOUB Y N 10 PYG C5 H5 SING N N 11 PYG C6 H6 SING N N 12 PYG O1 HO1 SING N N 13 PYG O2 HO2 SING N N 14 PYG O3 HO3 SING N N 15 # # 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 PYG SMILES ACDLabs 10.04 "Oc1cccc(O)c1O" PYG SMILES_CANONICAL CACTVS 3.341 "Oc1cccc(O)c1O" PYG SMILES CACTVS 3.341 "Oc1cccc(O)c1O" PYG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)O)O" PYG SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)O)O" PYG InChI InChI 1.03 "InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" PYG InChIKey InChI 1.03 WQGWDDDVZFFDIG-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 PYG "SYSTEMATIC NAME" ACDLabs 10.04 "benzene-1,2,3-triol" PYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "benzene-1,2,3-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PYG "Create component" 2004-07-27 RCSB PYG "Modify descriptor" 2011-06-04 RCSB PYG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PYG _pdbx_chem_comp_synonyms.name PYROGALLOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##