data_8LG # _chem_comp.id 8LG _chem_comp.name pyridine-2,3-diol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-24 _chem_comp.pdbx_modified_date 2013-05-24 _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 111.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LG _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 3W4I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8LG C7 C7 C 0 1 Y N N 45.472 25.277 15.536 1.880 0.688 -0.019 C7 8LG 1 8LG C8 C8 C 0 1 Y N N 45.939 24.270 14.712 1.839 -0.692 -0.014 C8 8LG 2 8LG C3 C3 C 0 1 Y N N 44.661 24.928 16.599 0.691 1.404 0.004 C3 8LG 3 8LG C1 C1 C 0 1 Y N N 44.352 23.602 16.772 -0.504 0.700 0.024 C1 8LG 4 8LG C2 C2 C 0 1 Y N N 44.872 22.688 15.882 -0.468 -0.693 0.022 C2 8LG 5 8LG N5 N5 N 0 1 Y N N 45.672 22.960 14.839 0.687 -1.336 0.010 N5 8LG 6 8LG O4 O4 O 0 1 N N N 43.523 23.205 17.820 -1.694 1.359 0.046 O4 8LG 7 8LG O6 O6 O 0 1 N N N 44.547 21.364 16.077 -1.629 -1.397 0.041 O6 8LG 8 8LG H1 H1 H 0 1 N N N 45.734 26.309 15.354 2.828 1.205 -0.034 H1 8LG 9 8LG H3 H3 H 0 1 N N N 46.577 24.564 13.891 2.761 -1.252 -0.031 H3 8LG 10 8LG H4 H4 H 0 1 N N N 44.280 25.679 17.276 0.697 2.484 0.005 H4 8LG 11 8LG H5 H5 H 0 1 N N N 43.264 23.967 18.325 -2.053 1.551 -0.830 H5 8LG 12 8LG H2 H2 H 0 1 N N N 44.963 20.833 15.408 -1.982 -1.599 -0.836 H2 8LG 13 # 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 8LG C8 N5 DOUB Y N 1 8LG C8 C7 SING Y N 2 8LG N5 C2 SING Y N 3 8LG C7 C3 DOUB Y N 4 8LG C2 O6 SING N N 5 8LG C2 C1 DOUB Y N 6 8LG C3 C1 SING Y N 7 8LG C1 O4 SING N N 8 8LG C7 H1 SING N N 9 8LG C8 H3 SING N N 10 8LG C3 H4 SING N N 11 8LG O4 H5 SING N N 12 8LG O6 H2 SING N N 13 # 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 8LG SMILES ACDLabs 12.01 Oc1cccnc1O 8LG InChI InChI 1.03 "InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)" 8LG InChIKey InChI 1.03 GGOZGYRTNQBSSA-UHFFFAOYSA-N 8LG SMILES_CANONICAL CACTVS 3.370 Oc1cccnc1O 8LG SMILES CACTVS 3.370 Oc1cccnc1O 8LG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)O)O" 8LG SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)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 8LG "SYSTEMATIC NAME" ACDLabs 12.01 pyridine-2,3-diol 8LG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 pyridine-2,3-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8LG "Create component" 2013-01-24 PDBJ 8LG "Initial release" 2013-05-29 RCSB #