data_T8D # _chem_comp.id T8D _chem_comp.name "1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 Cl N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 308.805 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T8D _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 5RFU _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 T8D N1 N1 N 0 1 N N N 5.585 -5.395 24.403 -1.066 0.455 0.047 N1 T8D 1 T8D C4 C1 C 0 1 N N N 6.653 -4.443 24.055 -1.728 0.460 -1.265 C4 T8D 2 T8D C5 C2 C 0 1 N N N 7.402 -4.982 22.866 -3.233 0.666 -1.054 C5 T8D 3 T8D C6 C3 C 0 1 Y N N 4.046 -3.869 26.037 1.674 0.670 -0.100 C6 T8D 4 T8D C7 C4 C 0 1 Y N N 4.545 -2.615 26.298 2.236 0.723 -1.308 C7 T8D 5 T8D C8 C5 C 0 1 Y N N 3.571 -1.615 26.049 3.406 -0.006 -1.439 C8 T8D 6 T8D N N2 N 0 1 N N N 6.472 -5.207 21.757 -3.698 -0.279 -0.029 N T8D 7 T8D C C6 C 0 1 N N N 7.675 -3.614 20.327 -5.103 -2.168 0.729 C T8D 8 T8D O O1 O 0 1 N N N 5.657 -4.736 19.721 -5.312 -1.052 -1.340 O T8D 9 T8D C1 C7 C 0 1 N N N 6.530 -4.578 20.567 -4.713 -1.127 -0.289 C1 T8D 10 T8D C2 C8 C 0 1 N N N 5.419 -6.155 22.112 -3.036 -0.283 1.283 C2 T8D 11 T8D C3 C9 C 0 1 N N N 4.647 -5.633 23.292 -1.531 -0.490 1.072 C3 T8D 12 T8D C9 C10 C 0 1 Y N N 2.316 -2.177 25.845 3.793 -0.650 -0.336 C9 T8D 13 T8D O1 O2 O 0 1 N N N 4.061 -6.421 26.044 0.036 2.586 -0.531 O1 T8D 14 T8D O2 O3 O 0 1 N N N 6.094 -5.216 26.795 0.234 1.644 1.776 O2 T8D 15 T8D S S1 S 0 1 N N N 4.975 -5.329 25.913 0.186 1.492 0.364 S T8D 16 T8D S1 S2 S 0 1 Y N N 2.350 -3.892 25.796 2.639 -0.350 0.958 S1 T8D 17 T8D CL CL1 CL 0 0 N N N 0.831 -1.345 25.654 5.214 -1.638 -0.200 CL T8D 18 T8D H8 H1 H 0 1 N N N 6.213 -3.466 23.805 -1.329 1.271 -1.873 H8 T8D 19 T8D H7 H2 H 0 1 N N N 7.340 -4.329 24.906 -1.556 -0.494 -1.764 H7 T8D 20 T8D H10 H3 H 0 1 N N N 8.170 -4.257 22.558 -3.419 1.688 -0.721 H10 T8D 21 T8D H9 H4 H 0 1 N N N 7.884 -5.933 23.138 -3.762 0.482 -1.989 H9 T8D 22 T8D H11 H5 H 0 1 N N N 5.548 -2.417 26.647 1.811 1.290 -2.123 H11 T8D 23 T8D H12 H6 H 0 1 N N N 3.777 -0.555 26.021 3.963 -0.050 -2.363 H12 T8D 24 T8D H H7 H 0 1 N N N 7.559 -3.144 19.339 -4.522 -2.023 1.639 H T8D 25 T8D H1 H8 H 0 1 N N N 7.669 -2.837 21.105 -6.165 -2.074 0.956 H1 T8D 26 T8D H2 H9 H 0 1 N N N 8.629 -4.161 20.363 -4.905 -3.162 0.326 H2 T8D 27 T8D H4 H10 H 0 1 N N N 4.739 -6.283 21.257 -3.208 0.670 1.782 H4 T8D 28 T8D H3 H11 H 0 1 N N N 5.871 -7.124 22.370 -3.438 -1.093 1.892 H3 T8D 29 T8D H6 H12 H 0 1 N N N 4.148 -4.691 23.020 -1.345 -1.511 0.739 H6 T8D 30 T8D H5 H13 H 0 1 N N N 3.892 -6.373 23.597 -1.002 -0.306 2.007 H5 T8D 31 # # 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 T8D C1 C SING N N 1 T8D C1 O DOUB N N 2 T8D N C1 SING N N 3 T8D C2 N SING N N 4 T8D C3 C2 SING N N 5 T8D N1 C3 SING N N 6 T8D N1 C4 SING N N 7 T8D C4 C5 SING N N 8 T8D C5 N SING N N 9 T8D S N1 SING N N 10 T8D S O1 DOUB N N 11 T8D S O2 DOUB N N 12 T8D C6 S SING N N 13 T8D C7 C6 DOUB Y N 14 T8D C8 C7 SING Y N 15 T8D C9 C8 DOUB Y N 16 T8D CL C9 SING N N 17 T8D C9 S1 SING Y N 18 T8D S1 C6 SING Y N 19 T8D C4 H8 SING N N 20 T8D C4 H7 SING N N 21 T8D C5 H10 SING N N 22 T8D C5 H9 SING N N 23 T8D C7 H11 SING N N 24 T8D C8 H12 SING N N 25 T8D C H SING N N 26 T8D C H1 SING N N 27 T8D C H2 SING N N 28 T8D C2 H4 SING N N 29 T8D C2 H3 SING N N 30 T8D C3 H6 SING N N 31 T8D C3 H5 SING N N 32 # # 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 T8D SMILES ACDLabs 12.01 "N1(CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O" T8D InChI InChI 1.03 "InChI=1S/C10H13ClN2O3S2/c1-8(14)12-4-6-13(7-5-12)18(15,16)10-3-2-9(11)17-10/h2-3H,4-7H2,1H3" T8D InChIKey InChI 1.03 LFGOPTUHDODAIB-UHFFFAOYSA-N T8D SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2" T8D SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2" T8D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(s2)Cl" T8D SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(s2)Cl" # # 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 T8D "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one" T8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(5-chloranylthiophen-2-yl)sulfonylpiperazin-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 T8D "Create component" 2020-03-16 RCSB T8D "Initial release" 2020-03-25 RCSB ##