data_8TY # _chem_comp.id 8TY _chem_comp.name "1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 206.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TY _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 5POQ _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 8TY N1 N1 N 0 1 N N N -7.871 11.111 0.277 -1.908 0.046 -0.282 N1 8TY 1 8TY C4 C1 C 0 1 N N N -8.614 13.368 -0.151 0.021 -1.237 0.484 C4 8TY 2 8TY C5 C2 C 0 1 N N N -6.260 12.854 -0.243 0.063 1.297 0.428 C5 8TY 3 8TY C6 C3 C 0 1 N N N -6.526 11.364 -0.238 -1.163 1.294 -0.495 C6 8TY 4 8TY C7 C4 C 0 1 N N N -6.766 16.078 0.001 3.241 -0.002 1.466 C7 8TY 5 8TY C1 C5 C 0 1 N N N -6.910 9.353 1.724 -3.997 -1.211 0.139 C1 8TY 6 8TY C2 C6 C 0 1 N N N -8.069 10.131 1.189 -3.215 0.074 0.047 C2 8TY 7 8TY C3 C7 C 0 1 N N N -8.985 11.903 -0.232 -1.204 -1.235 -0.438 C3 8TY 8 8TY N2 N2 N 0 1 N N N -7.387 13.494 -0.945 0.768 0.012 0.277 N2 8TY 9 8TY S1 S1 S 0 1 N N N -7.049 15.044 -1.391 2.373 -0.027 -0.127 S1 8TY 10 8TY O1 O1 O 0 1 N N N -5.856 14.992 -2.192 2.587 1.190 -0.830 O1 8TY 11 8TY O2 O2 O 0 1 N N N -8.178 15.537 -2.124 2.544 -1.283 -0.768 O2 8TY 12 8TY O3 O3 O 0 1 N N N -9.208 9.857 1.556 -3.761 1.134 0.267 O3 8TY 13 8TY H1 H1 H 0 1 N N N -8.431 13.663 0.893 -0.303 -1.301 1.523 H1 8TY 14 8TY H2 H2 H 0 1 N N N -9.414 13.993 -0.574 0.657 -2.090 0.247 H2 8TY 15 8TY H3 H3 H 0 1 N N N -5.318 13.067 -0.769 0.727 2.116 0.151 H3 8TY 16 8TY H4 H4 H 0 1 N N N -6.197 13.229 0.789 -0.259 1.421 1.462 H4 8TY 17 8TY H5 H5 H 0 1 N N N -6.447 10.974 -1.263 -0.838 1.354 -1.533 H5 8TY 18 8TY H6 H6 H 0 1 N N N -5.787 10.862 0.404 -1.800 2.146 -0.258 H6 8TY 19 8TY H7 H7 H 0 1 N N N -7.676 16.121 0.617 2.948 -0.873 2.053 H7 8TY 20 8TY H8 H8 H 0 1 N N N -5.938 15.670 0.599 4.317 -0.026 1.294 H8 8TY 21 8TY H9 H9 H 0 1 N N N -6.507 17.091 -0.341 2.980 0.906 2.008 H9 8TY 22 8TY H10 H10 H 0 1 N N N -7.274 8.587 2.425 -3.324 -2.056 -0.005 H10 8TY 23 8TY H11 H11 H 0 1 N N N -6.380 8.867 0.892 -4.464 -1.281 1.121 H11 8TY 24 8TY H12 H12 H 0 1 N N N -6.223 10.033 2.249 -4.767 -1.224 -0.632 H12 8TY 25 8TY H13 H13 H 0 1 N N N -9.882 11.714 0.376 -1.869 -2.054 -0.165 H13 8TY 26 8TY H14 H14 H 0 1 N N N -9.187 11.629 -1.278 -0.882 -1.351 -1.474 H14 8TY 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 8TY O1 S1 DOUB N N 1 8TY O2 S1 DOUB N N 2 8TY S1 N2 SING N N 3 8TY S1 C7 SING N N 4 8TY N2 C5 SING N N 5 8TY N2 C4 SING N N 6 8TY C5 C6 SING N N 7 8TY C6 N1 SING N N 8 8TY C3 C4 SING N N 9 8TY C3 N1 SING N N 10 8TY N1 C2 SING N N 11 8TY C2 O3 DOUB N N 12 8TY C2 C1 SING N N 13 8TY C4 H1 SING N N 14 8TY C4 H2 SING N N 15 8TY C5 H3 SING N N 16 8TY C5 H4 SING N N 17 8TY C6 H5 SING N N 18 8TY C6 H6 SING N N 19 8TY C7 H7 SING N N 20 8TY C7 H8 SING N N 21 8TY C7 H9 SING N N 22 8TY C1 H10 SING N N 23 8TY C1 H11 SING N N 24 8TY C1 H12 SING N N 25 8TY C3 H13 SING N N 26 8TY C3 H14 SING N N 27 # 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 8TY SMILES ACDLabs 12.01 "N1(C(C)=O)CCN(CC1)S(C)(=O)=O" 8TY InChI InChI 1.03 "InChI=1S/C7H14N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H2,1-2H3" 8TY InChIKey InChI 1.03 WGERBPBMMIAXAM-UHFFFAOYSA-N 8TY SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](C)(=O)=O" 8TY SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](C)(=O)=O" 8TY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC1)S(=O)(=O)C" 8TY SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC1)S(=O)(=O)C" # 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 8TY "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one" 8TY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-methylsulfonylpiperazin-1-yl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TY "Create component" 2017-03-03 RCSB 8TY "Initial release" 2017-03-15 RCSB #