data_KFQ # _chem_comp.id KFQ _chem_comp.name "1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-03 _chem_comp.pdbx_modified_date 2013-10-04 _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 218.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFQ _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 4KFQ _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 KFQ OAA OAA O 0 1 N N N 26.283 35.710 49.917 -0.446 -3.489 -0.009 OAA KFQ 1 KFQ CAJ CAJ C 0 1 N N N 26.527 35.374 48.730 -0.509 -2.273 -0.005 CAJ KFQ 2 KFQ CAN CAN C 0 1 Y N N 26.627 33.968 48.366 0.718 -1.470 0.004 CAN KFQ 3 KFQ NAG NAG N 0 1 Y N N 26.486 32.938 49.194 1.997 -1.768 0.010 NAG KFQ 4 KFQ NAH NAH N 0 1 Y N N 26.668 31.812 48.464 2.695 -0.686 0.017 NAH KFQ 5 KFQ CAK CAK C 0 1 Y N N 26.903 32.176 47.215 1.898 0.369 0.016 CAK KFQ 6 KFQ SAB SAB S 0 1 N N N 27.161 31.004 45.938 2.399 2.058 0.024 SAB KFQ 7 KFQ NAO NAO N 0 1 Y N N 26.884 33.547 47.093 0.622 -0.093 0.007 NAO KFQ 8 KFQ CAM CAM C 0 1 Y N N 27.089 34.460 46.021 -0.632 0.517 0.003 CAM KFQ 9 KFQ CAF CAF C 0 1 Y N N 27.353 34.076 44.695 -0.733 1.902 0.012 CAF KFQ 10 KFQ CAD CAD C 0 1 Y N N 27.525 35.049 43.726 -1.976 2.504 0.013 CAD KFQ 11 KFQ CAC CAC C 0 1 Y N N 27.425 36.409 44.077 -3.124 1.732 0.005 CAC KFQ 12 KFQ CAE CAE C 0 1 Y N N 27.152 36.799 45.380 -3.034 0.354 -0.004 CAE KFQ 13 KFQ CAL CAL C 0 1 Y N N 26.978 35.823 46.366 -1.789 -0.263 -0.005 CAL KFQ 14 KFQ NAI NAI N 0 1 N N N 26.707 36.216 47.688 -1.707 -1.655 -0.015 NAI KFQ 15 KFQ H2 H2 H 0 1 N N N 27.421 33.030 44.434 0.160 2.508 0.019 H2 KFQ 16 KFQ H3 H3 H 0 1 N N N 27.735 34.766 42.705 -2.052 3.581 0.020 H3 KFQ 17 KFQ H4 H4 H 0 1 N N N 27.564 37.163 43.317 -4.093 2.208 0.006 H4 KFQ 18 KFQ H5 H5 H 0 1 N N N 27.075 37.847 45.630 -3.933 -0.245 -0.010 H5 KFQ 19 KFQ H6 H6 H 0 1 N N N 26.642 37.197 47.872 -2.520 -2.184 -0.021 H6 KFQ 20 KFQ H1 H1 H 0 1 N N N 27.051 29.878 46.578 2.477 2.297 -1.363 H1 KFQ 21 # 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 KFQ CAD CAC DOUB Y N 1 KFQ CAD CAF SING Y N 2 KFQ CAC CAE SING Y N 3 KFQ CAF CAM DOUB Y N 4 KFQ CAE CAL DOUB Y N 5 KFQ SAB CAK SING N N 6 KFQ CAM CAL SING Y N 7 KFQ CAM NAO SING N N 8 KFQ CAL NAI SING N N 9 KFQ NAO CAK SING Y N 10 KFQ NAO CAN SING Y N 11 KFQ CAK NAH DOUB Y N 12 KFQ NAI CAJ SING N N 13 KFQ CAN CAJ SING N N 14 KFQ CAN NAG DOUB Y N 15 KFQ NAH NAG SING Y N 16 KFQ CAJ OAA DOUB N N 17 KFQ CAF H2 SING N N 18 KFQ CAD H3 SING N N 19 KFQ CAC H4 SING N N 20 KFQ CAE H5 SING N N 21 KFQ NAI H6 SING N N 22 KFQ SAB 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 KFQ SMILES ACDLabs 12.01 "O=C3Nc1c(cccc1)n2c3nnc2S" KFQ InChI InChI 1.03 "InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)" KFQ InChIKey InChI 1.03 WDUVQRMZWGBWJS-UHFFFAOYSA-N KFQ SMILES_CANONICAL CACTVS 3.370 Sc1nnc2n1c3ccccc3NC2=O KFQ SMILES CACTVS 3.370 Sc1nnc2n1c3ccccc3NC2=O KFQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc-2c(c1)NC(=O)c3n2c(nn3)S" KFQ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc-2c(c1)NC(=O)c3n2c(nn3)S" # 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 KFQ "SYSTEMATIC NAME" ACDLabs 12.01 "1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one" KFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-sulfanyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KFQ "Create component" 2013-05-03 RCSB KFQ "Initial release" 2013-10-09 RCSB #