data_T7P # _chem_comp.id T7P _chem_comp.name "N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 F N 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 269.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T7P _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 5RFN _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 T7P C13 C1 C 0 1 N N R 5.114 -4.717 22.742 0.818 -0.354 0.306 C13 T7P 1 T7P C15 C2 C 0 1 N N N 4.205 -5.189 24.928 2.920 0.096 1.407 C15 T7P 2 T7P C02 C3 C 0 1 N N N 6.738 -4.362 20.916 0.009 1.859 -0.318 C02 T7P 3 T7P C03 C4 C 0 1 N N N 8.039 -3.699 20.519 -1.113 2.839 -0.544 C03 T7P 4 T7P C06 C5 C 0 1 Y N N 7.559 -4.559 23.210 -1.597 0.130 -0.003 C06 T7P 5 T7P C07 C6 C 0 1 Y N N 8.033 -3.381 23.782 -2.023 -0.808 -0.934 C07 T7P 6 T7P C08 C7 C 0 1 Y N N 9.064 -3.428 24.708 -3.331 -1.250 -0.918 C08 T7P 7 T7P C09 C8 C 0 1 Y N N 9.593 -4.645 25.037 -4.218 -0.758 0.026 C09 T7P 8 T7P C11 C9 C 0 1 Y N N 9.152 -5.819 24.497 -3.795 0.177 0.955 C11 T7P 9 T7P C12 C10 C 0 1 Y N N 8.119 -5.778 23.576 -2.487 0.621 0.942 C12 T7P 10 T7P C14 C11 C 0 1 N N N 4.964 -4.357 24.220 1.621 0.193 1.443 C14 T7P 11 T7P C19 C12 C 0 1 N N N 4.694 -6.188 22.581 1.724 -0.534 -0.938 C19 T7P 12 T7P F10 F1 F 0 1 N N N 10.611 -4.692 25.937 -5.497 -1.192 0.039 F10 T7P 13 T7P N05 N1 N 0 1 N N N 6.483 -4.523 22.261 -0.269 0.575 -0.014 N05 T7P 14 T7P O01 O1 O 0 1 N N N 5.951 -4.748 20.060 1.162 2.224 -0.410 O01 T7P 15 T7P O17 O2 O 0 1 N N N 2.656 -7.101 24.020 3.617 -2.068 0.237 O17 T7P 16 T7P O18 O3 O 0 1 N N N 4.921 -7.705 24.751 4.343 0.109 -0.717 O18 T7P 17 T7P S16 S1 S 0 1 N N N 4.043 -6.741 24.144 3.356 -0.716 -0.113 S16 T7P 18 T7P H131 H1 H 0 0 N N N 4.426 -4.090 22.155 0.397 -1.318 0.590 H131 T7P 19 T7P H151 H2 H 0 0 N N N 3.745 -4.936 25.872 3.607 0.445 2.164 H151 T7P 20 T7P H031 H3 H 0 0 N N N 8.106 -3.650 19.422 -1.322 3.372 0.384 H031 T7P 21 T7P H1 H4 H 0 1 N N N 8.073 -2.681 20.934 -0.822 3.553 -1.315 H1 T7P 22 T7P H032 H5 H 0 0 N N N 8.883 -4.284 20.912 -2.006 2.302 -0.865 H032 T7P 23 T7P H071 H6 H 0 0 N N N 7.598 -2.432 23.505 -1.332 -1.191 -1.670 H071 T7P 24 T7P H081 H7 H 0 0 N N N 9.441 -2.522 25.160 -3.663 -1.980 -1.642 H081 T7P 25 T7P H111 H8 H 0 0 N N N 9.599 -6.760 24.782 -4.488 0.560 1.689 H111 T7P 26 T7P H121 H9 H 0 0 N N N 7.748 -6.694 23.141 -2.157 1.351 1.667 H121 T7P 27 T7P H141 H10 H 0 0 N N N 5.439 -3.491 24.657 1.131 0.663 2.283 H141 T7P 28 T7P H191 H11 H 0 0 N N N 5.566 -6.798 22.302 1.459 -1.432 -1.495 H191 T7P 29 T7P H192 H12 H 0 0 N N N 3.922 -6.274 21.802 1.698 0.348 -1.578 H192 T7P 30 # # 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 T7P O01 C02 DOUB N N 1 T7P C02 C03 SING N N 2 T7P C02 N05 SING N N 3 T7P C06 C07 DOUB Y N 4 T7P C07 C08 SING Y N 5 T7P C08 C09 DOUB Y N 6 T7P C09 F10 SING N N 7 T7P C09 C11 SING Y N 8 T7P C11 C12 DOUB Y N 9 T7P N05 C06 SING N N 10 T7P N05 C13 SING N N 11 T7P C13 C14 SING N N 12 T7P C14 C15 DOUB N N 13 T7P C15 S16 SING N N 14 T7P S16 O17 DOUB N N 15 T7P S16 O18 DOUB N N 16 T7P S16 C19 SING N N 17 T7P C06 C12 SING Y N 18 T7P C13 C19 SING N N 19 T7P C13 H131 SING N N 20 T7P C15 H151 SING N N 21 T7P C03 H031 SING N N 22 T7P C03 H1 SING N N 23 T7P C03 H032 SING N N 24 T7P C07 H071 SING N N 25 T7P C08 H081 SING N N 26 T7P C11 H111 SING N N 27 T7P C12 H121 SING N N 28 T7P C14 H141 SING N N 29 T7P C19 H191 SING N N 30 T7P C19 H192 SING N N 31 # # 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 T7P SMILES ACDLabs 12.01 "C1(C=CS(C1)(=O)=O)N(C(C)=O)c2ccc(F)cc2" T7P InChI InChI 1.03 "InChI=1S/C12H12FNO3S/c1-9(15)14(11-4-2-10(13)3-5-11)12-6-7-18(16,17)8-12/h2-7,12H,8H2,1H3/t12-/m1/s1" T7P InChIKey InChI 1.03 ZNQRDHIQBZKZBG-GFCCVEGCSA-N T7P SMILES_CANONICAL CACTVS 3.385 "CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(F)cc2" T7P SMILES CACTVS 3.385 "CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccc(F)cc2" T7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N(c1ccc(cc1)F)[C@H]2CS(=O)(=O)C=C2" T7P SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N(c1ccc(cc1)F)C2CS(=O)(=O)C=C2" # # 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 T7P "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide" T7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(3~{R})-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]-~{N}-(4-fluorophenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T7P "Create component" 2020-03-16 RCSB T7P "Initial release" 2020-03-25 RCSB ##