data_GQS # _chem_comp.id GQS _chem_comp.name "N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 F N3 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 209.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQS _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 5QHR _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 GQS N1 N1 N 0 1 Y N N 13.343 43.757 68.418 2.171 -1.228 0.494 N1 GQS 1 GQS N3 N2 N 0 1 N N N 15.194 41.166 69.760 -0.018 1.412 -0.258 N3 GQS 2 GQS C4 C1 C 0 1 Y N N 14.496 40.560 70.814 -1.307 0.898 -0.091 C4 GQS 3 GQS C5 C2 C 0 1 Y N N 15.109 40.014 71.932 -2.343 1.732 0.311 C5 GQS 4 GQS C6 C3 C 0 1 Y N N 14.334 39.496 72.956 -3.615 1.222 0.475 C6 GQS 5 GQS C7 C4 C 0 1 Y N N 12.956 39.518 72.886 -3.861 -0.118 0.239 C7 GQS 6 GQS C8 C5 C 0 1 Y N N 12.394 40.066 71.771 -2.831 -0.954 -0.161 C8 GQS 7 GQS C1 C6 C 0 1 N N N 13.928 44.663 66.227 4.653 -1.119 0.234 C1 GQS 8 GQS C2 C7 C 0 1 Y N N 14.138 43.790 67.411 3.245 -0.586 0.168 C2 GQS 9 GQS C3 C8 C 0 1 Y N N 14.862 42.300 69.086 1.086 0.594 -0.063 C3 GQS 10 GQS C9 C9 C 0 1 Y N N 13.113 40.592 70.732 -1.556 -0.447 -0.332 C9 GQS 11 GQS F1 F1 F 0 1 N N N 11.048 40.117 71.674 -3.074 -2.263 -0.390 F1 GQS 12 GQS N2 N3 N 0 1 Y N N 13.960 43.147 69.499 1.067 -0.631 0.378 N2 GQS 13 GQS S1 S1 S 0 1 Y N N 15.538 42.772 67.590 2.770 1.027 -0.368 S1 GQS 14 GQS H2 H2 H 0 1 N N N 16.186 39.993 72.004 -2.152 2.779 0.495 H2 GQS 15 GQS H3 H3 H 0 1 N N N 14.816 39.068 73.823 -4.420 1.871 0.788 H3 GQS 16 GQS H4 H4 H 0 1 N N N 12.347 39.117 73.683 -4.857 -0.514 0.368 H4 GQS 17 GQS H5 H5 H 0 1 N N N 14.773 44.549 65.532 5.078 -0.902 1.213 H5 GQS 18 GQS H6 H6 H 0 1 N N N 12.995 44.375 65.720 4.641 -2.197 0.074 H6 GQS 19 GQS H7 H7 H 0 1 N N N 13.860 45.712 66.552 5.258 -0.644 -0.539 H7 GQS 20 GQS H9 H9 H 0 1 N N N 12.617 41.020 69.873 -0.753 -1.097 -0.649 H9 GQS 21 GQS H1 H1 H 0 1 N N N 16.036 40.711 69.469 0.104 2.341 -0.510 H1 GQS 22 # 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 GQS C1 C2 SING N N 1 GQS C2 S1 SING Y N 2 GQS C2 N1 DOUB Y N 3 GQS S1 C3 SING Y N 4 GQS N1 N2 SING Y N 5 GQS C3 N2 DOUB Y N 6 GQS C3 N3 SING N N 7 GQS N3 C4 SING N N 8 GQS C9 C4 DOUB Y N 9 GQS C9 C8 SING Y N 10 GQS C4 C5 SING Y N 11 GQS F1 C8 SING N N 12 GQS C8 C7 DOUB Y N 13 GQS C5 C6 DOUB Y N 14 GQS C7 C6 SING Y N 15 GQS C5 H2 SING N N 16 GQS C6 H3 SING N N 17 GQS C7 H4 SING N N 18 GQS C1 H5 SING N N 19 GQS C1 H6 SING N N 20 GQS C1 H7 SING N N 21 GQS C9 H9 SING N N 22 GQS N3 H1 SING N N 23 # 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 GQS SMILES ACDLabs 12.01 "n2nc(Nc1cccc(c1)F)sc2C" GQS InChI InChI 1.03 "InChI=1S/C9H8FN3S/c1-6-12-13-9(14-6)11-8-4-2-3-7(10)5-8/h2-5H,1H3,(H,11,13)" GQS InChIKey InChI 1.03 YJCLSQDDYPKKDX-UHFFFAOYSA-N GQS SMILES_CANONICAL CACTVS 3.385 "Cc1sc(Nc2cccc(F)c2)nn1" GQS SMILES CACTVS 3.385 "Cc1sc(Nc2cccc(F)c2)nn1" GQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc(s1)Nc2cccc(c2)F" GQS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc(s1)Nc2cccc(c2)F" # 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 GQS "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine" GQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GQS "Create component" 2018-05-31 RCSB GQS "Other modification" 2018-10-16 RCSB GQS "Initial release" 2018-12-19 RCSB #