data_GQA # _chem_comp.id GQA _chem_comp.name 1-methyl-3-oxidanyl-pyridine-2-thione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-31 _chem_comp.pdbx_modified_date 2018-12-14 _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 141.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQA _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 5QHM _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 GQA N1 N1 N 0 1 N N N -2.765 49.336 56.657 0.106 1.213 0.002 N1 GQA 1 GQA C4 C1 C 0 1 N N N -0.648 50.091 57.329 2.323 0.411 0.000 C4 GQA 2 GQA C5 C2 C 0 1 N N N -1.817 50.282 56.655 1.447 1.441 0.002 C5 GQA 3 GQA C6 C3 C 0 1 N N N -3.988 49.542 55.878 -0.821 2.347 -0.003 C6 GQA 4 GQA S1 S1 S 0 1 N N N -3.774 46.991 57.364 -2.071 -0.308 0.001 S1 GQA 5 GQA C1 C4 C 0 1 N N N -2.604 48.186 57.368 -0.379 -0.043 0.001 C1 GQA 6 GQA C2 C5 C 0 1 N N N -1.467 47.994 58.104 0.505 -1.140 -0.000 C2 GQA 7 GQA O1 O1 O 0 1 N N N -1.356 46.866 58.798 0.024 -2.412 -0.001 O1 GQA 8 GQA C3 C6 C 0 1 N N N -0.481 48.964 58.109 1.853 -0.911 -0.000 C3 GQA 9 GQA H1 H1 H 0 1 N N N 0.146 50.819 57.253 3.386 0.606 -0.001 H1 GQA 10 GQA H2 H2 H 0 1 N N N -1.980 51.203 56.115 1.816 2.456 0.002 H2 GQA 11 GQA H3 H3 H 0 1 N N N -4.649 48.671 55.995 -1.056 2.630 1.023 H3 GQA 12 GQA H4 H4 H 0 1 N N N -4.504 50.445 56.237 -0.360 3.191 -0.516 H4 GQA 13 GQA H5 H5 H 0 1 N N N -3.730 49.666 54.816 -1.738 2.065 -0.521 H5 GQA 14 GQA H6 H6 H 0 1 N N N -2.129 46.332 58.661 0.711 -3.092 -0.002 H6 GQA 15 GQA H7 H7 H 0 1 N N N 0.406 48.842 58.714 2.547 -1.738 -0.002 H7 GQA 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 GQA C6 N1 SING N N 1 GQA C5 N1 SING N N 2 GQA C5 C4 DOUB N N 3 GQA N1 C1 SING N N 4 GQA C4 C3 SING N N 5 GQA S1 C1 DOUB N N 6 GQA C1 C2 SING N N 7 GQA C2 C3 DOUB N N 8 GQA C2 O1 SING N N 9 GQA C4 H1 SING N N 10 GQA C5 H2 SING N N 11 GQA C6 H3 SING N N 12 GQA C6 H4 SING N N 13 GQA C6 H5 SING N N 14 GQA O1 H6 SING N N 15 GQA C3 H7 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 GQA InChI InChI 1.03 "InChI=1S/C6H7NOS/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3" GQA InChIKey InChI 1.03 SQEXIHSVVCJZTQ-UHFFFAOYSA-N GQA SMILES_CANONICAL CACTVS 3.385 "CN1C=CC=C(O)C1=S" GQA SMILES CACTVS 3.385 "CN1C=CC=C(O)C1=S" GQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=CC=C(C1=S)O" GQA SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=CC=C(C1=S)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 GQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-methyl-3-oxidanyl-pyridine-2-thione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GQA "Create component" 2018-05-31 RCSB GQA "Initial release" 2018-12-19 RCSB #