data_T3V # _chem_comp.id T3V _chem_comp.name "1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 F 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 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 286.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T3V _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 5RES _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 T3V N1 N1 N 0 1 N N N 6.543 -5.018 21.788 -3.154 0.029 0.006 N1 T3V 1 T3V C4 C1 C 0 1 Y N N 2.314 -4.025 25.794 3.117 1.050 -0.785 C4 T3V 2 T3V C5 C2 C 0 1 Y N N 3.690 -3.863 25.894 2.299 0.220 -0.043 C5 T3V 3 T3V C6 C3 C 0 1 N N N 6.448 -4.237 24.084 -1.029 -0.955 0.690 C6 T3V 4 T3V C7 C4 C 0 1 N N N 7.348 -4.676 22.961 -2.483 -0.689 1.099 C7 T3V 5 T3V C8 C5 C 0 1 N N N 5.584 -6.080 22.082 -2.567 1.284 -0.484 C8 T3V 6 T3V C10 C6 C 0 1 N N N 6.643 -4.433 20.573 -4.285 -0.458 -0.542 C10 T3V 7 T3V N N2 N 0 1 N N N 5.491 -5.315 24.376 -0.442 0.300 0.201 N T3V 8 T3V C C7 C 0 1 Y N N 4.214 -2.577 26.054 2.538 -1.144 -0.018 C T3V 9 T3V O O1 O 0 1 N N N 5.795 -5.080 26.801 1.036 0.345 2.177 O T3V 10 T3V C1 C8 C 0 1 Y N N 3.388 -1.477 26.103 3.597 -1.674 -0.735 C1 T3V 11 T3V C11 C9 C 0 1 N N N 7.819 -3.526 20.331 -5.031 0.349 -1.573 C11 T3V 12 T3V C2 C10 C 0 1 Y N N 2.021 -1.659 26.000 4.414 -0.841 -1.476 C2 T3V 13 T3V C3 C11 C 0 1 Y N N 1.486 -2.919 25.847 4.174 0.520 -1.502 C3 T3V 14 T3V C9 C12 C 0 1 N N N 4.671 -5.658 23.203 -1.113 1.018 -0.892 C9 T3V 15 T3V F F1 F 0 1 N N N 5.549 -2.387 26.158 1.739 -1.957 0.707 F T3V 16 T3V O1 O2 O 0 1 N N N 3.924 -6.437 25.922 0.954 2.293 0.613 O1 T3V 17 T3V O2 O3 O 0 1 N N N 5.819 -4.619 19.688 -4.703 -1.546 -0.205 O2 T3V 18 T3V S S1 S 0 1 N N N 4.754 -5.275 25.841 0.952 0.895 0.869 S T3V 19 T3V H3 H1 H 0 1 N N N 1.892 -5.012 25.675 2.928 2.113 -0.809 H3 T3V 20 T3V H5 H2 H 0 1 N N N 5.902 -3.329 23.787 -0.466 -1.311 1.553 H5 T3V 21 T3V H4 H3 H 0 1 N N N 7.051 -4.026 24.979 -1.000 -1.705 -0.100 H4 T3V 22 T3V H7 H4 H 0 1 N N N 8.038 -3.859 22.705 -2.504 -0.080 2.003 H7 T3V 23 T3V H6 H5 H 0 1 N N N 7.925 -5.557 23.278 -2.991 -1.636 1.281 H6 T3V 24 T3V H9 H6 H 0 1 N N N 4.985 -6.288 21.183 -3.130 1.640 -1.346 H9 T3V 25 T3V H8 H7 H 0 1 N N N 6.128 -6.989 22.378 -2.593 2.033 0.308 H8 T3V 26 T3V H H8 H 0 1 N N N 3.801 -0.486 26.220 3.784 -2.737 -0.716 H T3V 27 T3V H14 H9 H 0 1 N N N 7.769 -3.124 19.308 -4.464 1.249 -1.810 H14 T3V 28 T3V H12 H10 H 0 1 N N N 7.796 -2.696 21.052 -5.161 -0.247 -2.477 H12 T3V 29 T3V H13 H11 H 0 1 N N N 8.752 -4.095 20.456 -6.009 0.627 -1.179 H13 T3V 30 T3V H1 H12 H 0 1 N N N 1.365 -0.802 26.040 5.240 -1.254 -2.036 H1 T3V 31 T3V H2 H13 H 0 1 N N N 0.416 -3.043 25.768 4.810 1.170 -2.085 H2 T3V 32 T3V H11 H14 H 0 1 N N N 4.084 -4.781 22.892 -1.092 0.409 -1.796 H11 T3V 33 T3V H10 H15 H 0 1 N N N 3.990 -6.484 23.456 -0.604 1.965 -1.074 H10 T3V 34 # # 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 T3V C F SING N N 1 T3V C C1 DOUB Y N 2 T3V C2 C1 SING Y N 3 T3V C3 C2 DOUB Y N 4 T3V C4 C3 SING Y N 5 T3V C5 C4 DOUB Y N 6 T3V C5 C SING Y N 7 T3V S C5 SING N N 8 T3V S O DOUB N N 9 T3V S O1 DOUB N N 10 T3V N S SING N N 11 T3V C6 N SING N N 12 T3V C7 C6 SING N N 13 T3V N1 C7 SING N N 14 T3V N1 C8 SING N N 15 T3V C8 C9 SING N N 16 T3V C9 N SING N N 17 T3V C10 N1 SING N N 18 T3V C10 O2 DOUB N N 19 T3V C11 C10 SING N N 20 T3V C4 H3 SING N N 21 T3V C6 H5 SING N N 22 T3V C6 H4 SING N N 23 T3V C7 H7 SING N N 24 T3V C7 H6 SING N N 25 T3V C8 H9 SING N N 26 T3V C8 H8 SING N N 27 T3V C1 H SING N N 28 T3V C11 H14 SING N N 29 T3V C11 H12 SING N N 30 T3V C11 H13 SING N N 31 T3V C2 H1 SING N N 32 T3V C3 H2 SING N N 33 T3V C9 H11 SING N N 34 T3V C9 H10 SING N N 35 # # 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 T3V SMILES ACDLabs 12.01 "N2(CCN(S(c1ccccc1F)(=O)=O)CC2)C(=O)C" T3V InChI InChI 1.03 "InChI=1S/C12H15FN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3" T3V InChIKey InChI 1.03 IMFVSIUUYBHKNQ-UHFFFAOYSA-N T3V SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2F" T3V SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2F" T3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2F" T3V SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2F" # # 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 T3V "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one" T3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(2-fluorophenyl)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 T3V "Create component" 2020-03-16 RCSB T3V "Initial release" 2020-03-25 RCSB ##