data_QHE # _chem_comp.id QHE _chem_comp.name "3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-17 _chem_comp.pdbx_modified_date 2020-07-24 _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 229.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QHE _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 6ZF9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 QHE N1 N1 N 0 1 Y N N 33.740 16.869 -0.732 -3.085 -0.952 0.099 N1 QHE 1 QHE C4 C1 C 0 1 Y N N 31.251 14.776 -2.551 -0.688 2.121 -0.056 C4 QHE 2 QHE C5 C2 C 0 1 Y N N 30.689 15.499 -1.569 -0.182 0.886 0.033 C5 QHE 3 QHE C6 C3 C 0 1 Y N N 29.253 15.474 -1.176 1.279 0.664 0.074 C6 QHE 4 QHE C7 C4 C 0 1 Y N N 28.264 15.740 -2.121 2.062 0.945 -1.046 C7 QHE 5 QHE C8 C5 C 0 1 Y N N 26.926 15.657 -1.779 3.425 0.736 -1.001 C8 QHE 6 QHE C10 C6 C 0 1 Y N N 27.519 15.032 0.425 3.246 -0.024 1.269 C10 QHE 7 QHE C C7 C 0 1 N N N 30.976 18.996 1.680 0.689 -2.712 -1.157 C QHE 8 QHE C1 C8 C 0 1 N N N 30.595 17.768 0.858 0.171 -2.430 0.255 C1 QHE 9 QHE C2 C9 C 0 1 Y N N 31.743 17.200 0.084 -1.052 -1.554 0.175 C2 QHE 10 QHE N2 N2 N 0 1 Y N N 31.633 16.239 -0.901 -1.062 -0.176 0.086 N2 QHE 11 QHE C3 C10 C 0 1 Y N N 32.931 16.085 -1.377 -2.385 0.152 0.040 C3 QHE 12 QHE N N3 N 0 1 Y N N 32.991 17.578 0.194 -2.290 -1.960 0.179 N QHE 13 QHE S S1 S 0 1 Y N N 32.987 14.995 -2.688 -2.448 1.915 -0.075 S QHE 14 QHE C11 C11 C 0 1 Y N N 28.864 15.134 0.103 1.882 0.180 1.236 C11 QHE 15 QHE C9 C12 C 0 1 Y N N 26.560 15.299 -0.509 4.016 0.250 0.153 C9 QHE 16 QHE H1 H1 H 0 1 N N N 30.687 14.120 -3.197 -0.139 3.049 -0.106 H1 QHE 17 QHE H2 H2 H 0 1 N N N 28.544 16.013 -3.128 1.603 1.324 -1.947 H2 QHE 18 QHE H3 H3 H 0 1 N N N 26.168 15.875 -2.516 4.033 0.952 -1.867 H3 QHE 19 QHE H4 H4 H 0 1 N N N 27.228 14.739 1.423 3.713 -0.399 2.167 H4 QHE 20 QHE H5 H5 H 0 1 N N N 30.092 19.363 2.223 1.521 -3.414 -1.105 H5 QHE 21 QHE H6 H6 H 0 1 N N N 31.762 18.725 2.400 -0.112 -3.141 -1.759 H6 QHE 22 QHE H7 H7 H 0 1 N N N 31.349 19.785 1.010 1.027 -1.781 -1.612 H7 QHE 23 QHE H8 H8 H 0 1 N N N 29.802 18.053 0.150 -0.087 -3.371 0.742 H8 QHE 24 QHE H9 H9 H 0 1 N N N 30.216 16.993 1.541 0.945 -1.923 0.831 H9 QHE 25 QHE H10 H10 H 0 1 N N N 29.612 14.946 0.859 1.281 -0.035 2.108 H10 QHE 26 QHE H11 H11 H 0 1 N N N 25.515 15.228 -0.247 5.083 0.089 0.183 H11 QHE 27 # # 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 QHE S C4 SING Y N 1 QHE S C3 SING Y N 2 QHE C4 C5 DOUB Y N 3 QHE C7 C8 DOUB Y N 4 QHE C7 C6 SING Y N 5 QHE C8 C9 SING Y N 6 QHE C5 C6 SING N N 7 QHE C5 N2 SING Y N 8 QHE C3 N2 SING Y N 9 QHE C3 N1 DOUB Y N 10 QHE C6 C11 DOUB Y N 11 QHE N2 C2 SING Y N 12 QHE N1 N SING Y N 13 QHE C9 C10 DOUB Y N 14 QHE C2 N DOUB Y N 15 QHE C2 C1 SING N N 16 QHE C11 C10 SING Y N 17 QHE C1 C SING N N 18 QHE C4 H1 SING N N 19 QHE C7 H2 SING N N 20 QHE C8 H3 SING N N 21 QHE C10 H4 SING N N 22 QHE C H5 SING N N 23 QHE C H6 SING N N 24 QHE C H7 SING N N 25 QHE C1 H8 SING N N 26 QHE C1 H9 SING N N 27 QHE C11 H10 SING N N 28 QHE C9 H11 SING N N 29 # # 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 QHE InChI InChI 1.03 "InChI=1S/C12H11N3S/c1-2-11-13-14-12-15(11)10(8-16-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3" QHE InChIKey InChI 1.03 FMUKRZNURPLEIQ-UHFFFAOYSA-N QHE SMILES_CANONICAL CACTVS 3.385 "CCc1nnc2scc(n12)c3ccccc3" QHE SMILES CACTVS 3.385 "CCc1nnc2scc(n12)c3ccccc3" QHE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1nnc2n1c(cs2)c3ccccc3" QHE SMILES "OpenEye OEToolkits" 2.0.7 "CCc1nnc2n1c(cs2)c3ccccc3" # _pdbx_chem_comp_identifier.comp_id QHE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QHE "Create component" 2020-06-17 PDBE QHE "Initial release" 2020-07-29 RCSB ##