data_4TW # _chem_comp.id 4TW _chem_comp.name "N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-26 _chem_comp.pdbx_modified_date 2015-06-05 _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 405.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TW _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 5BML _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 4TW C1 C1 C 0 1 N N N 51.752 107.662 37.785 7.255 -0.520 -1.593 C1 4TW 1 4TW S2 S1 S 0 1 N N N 49.967 107.857 37.513 6.963 0.948 -0.569 S2 4TW 2 4TW O3 O1 O 0 1 N N N 49.262 106.942 38.360 7.353 0.704 0.776 O3 4TW 3 4TW O4 O2 O 0 1 N N N 49.677 109.252 37.418 7.380 2.123 -1.250 O4 4TW 4 4TW N5 N1 N 0 1 N N N 49.584 107.346 35.984 5.314 1.081 -0.498 N5 4TW 5 4TW C6 C2 C 0 1 Y N N 49.828 106.036 35.579 4.560 0.092 0.137 C6 4TW 6 4TW C7 C3 C 0 1 Y N N 48.944 104.984 35.897 4.962 -0.406 1.370 C7 4TW 7 4TW C8 C4 C 0 1 Y N N 49.223 103.699 35.444 4.214 -1.384 1.995 C8 4TW 8 4TW C9 C5 C 0 1 Y N N 50.396 103.472 34.716 3.066 -1.868 1.395 C9 4TW 9 4TW C10 C6 C 0 1 Y N N 51.286 104.518 34.422 2.663 -1.375 0.168 C10 4TW 10 4TW C11 C7 C 0 1 Y N N 50.994 105.800 34.842 3.403 -0.393 -0.460 C11 4TW 11 4TW C12 C8 C 0 1 N N N 52.535 104.303 33.610 1.411 -1.906 -0.482 C12 4TW 12 4TW C13 C9 C 0 1 N N N 52.169 104.436 32.158 0.229 -1.080 -0.044 C13 4TW 13 4TW O14 O3 O 0 1 N N N 52.040 105.559 31.707 0.387 -0.152 0.720 O14 4TW 14 4TW N15 N2 N 0 1 N N N 51.959 103.320 31.401 -1.004 -1.373 -0.503 N15 4TW 15 4TW C16 C10 C 0 1 Y N N 51.594 103.353 30.028 -2.100 -0.607 -0.097 C16 4TW 16 4TW C17 C11 C 0 1 Y N N 51.427 102.271 29.258 -3.364 -0.808 -0.487 C17 4TW 17 4TW C18 C12 C 0 1 Y N N 51.010 102.522 27.955 -4.289 0.086 0.051 C18 4TW 18 4TW C19 C13 C 0 1 Y N N 50.844 103.833 27.681 -3.760 1.007 0.878 C19 4TW 19 4TW S20 S2 S 0 1 Y N N 51.250 104.801 29.074 -2.025 0.758 1.008 S20 4TW 20 4TW C21 C14 C 0 1 Y N N 50.837 101.475 26.900 -5.737 0.027 -0.262 C21 4TW 21 4TW C22 C15 C 0 1 Y N N 50.507 101.834 25.574 -6.246 -0.951 -1.123 C22 4TW 22 4TW C23 C16 C 0 1 Y N N 50.368 100.869 24.596 -7.599 -0.975 -1.384 C23 4TW 23 4TW N24 N3 N 0 1 Y N N 50.575 99.599 24.894 -8.412 -0.092 -0.834 N24 4TW 24 4TW C25 C17 C 0 1 Y N N 50.909 99.217 26.126 -7.973 0.848 -0.015 C25 4TW 25 4TW C26 C18 C 0 1 Y N N 51.074 100.127 27.156 -6.631 0.942 0.300 C26 4TW 26 4TW F27 F1 F 0 1 N N N 51.072 97.903 26.392 -8.848 1.727 0.521 F27 4TW 27 4TW H1 H1 H 0 1 N N N 52.008 108.001 38.800 6.797 -1.389 -1.121 H1 4TW 28 4TW H2 H2 H 0 1 N N N 52.026 106.603 37.672 6.817 -0.368 -2.579 H2 4TW 29 4TW H3 H3 H 0 1 N N N 52.303 108.264 37.048 8.328 -0.685 -1.694 H3 4TW 30 4TW H4 H4 H 0 1 N N N 50.088 107.936 35.353 4.871 1.846 -0.898 H4 4TW 31 4TW H5 H5 H 0 1 N N N 48.059 105.174 36.486 5.859 -0.029 1.839 H5 4TW 32 4TW H6 H6 H 0 1 N N N 48.543 102.886 35.652 4.527 -1.771 2.954 H6 4TW 33 4TW H7 H7 H 0 1 N N N 50.622 102.473 34.373 2.484 -2.634 1.886 H7 4TW 34 4TW H8 H8 H 0 1 N N N 51.661 106.615 34.603 3.088 -0.008 -1.419 H8 4TW 35 4TW H9 H9 H 0 1 N N N 52.939 103.298 33.803 1.513 -1.849 -1.566 H9 4TW 36 4TW H10 H10 H 0 1 N N N 53.289 105.058 33.876 1.260 -2.944 -0.185 H10 4TW 37 4TW H11 H11 H 0 1 N N N 52.068 102.427 31.838 -1.131 -2.115 -1.114 H11 4TW 38 4TW H12 H12 H 0 1 N N N 51.604 101.270 29.624 -3.645 -1.599 -1.166 H12 4TW 39 4TW H13 H13 H 0 1 N N N 50.507 104.227 26.733 -4.318 1.779 1.387 H13 4TW 40 4TW H14 H14 H 0 1 N N N 50.362 102.874 25.323 -5.588 -1.677 -1.578 H14 4TW 41 4TW H15 H15 H 0 1 N N N 50.091 101.152 23.591 -8.000 -1.727 -2.047 H15 4TW 42 4TW H16 H16 H 0 1 N N N 51.380 99.798 28.138 -6.279 1.710 0.973 H16 4TW 43 # 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 4TW C23 N24 DOUB Y N 1 4TW C23 C22 SING Y N 2 4TW N24 C25 SING Y N 3 4TW C22 C21 DOUB Y N 4 4TW C25 F27 SING N N 5 4TW C25 C26 DOUB Y N 6 4TW C21 C26 SING Y N 7 4TW C21 C18 SING N N 8 4TW C19 C18 DOUB Y N 9 4TW C19 S20 SING Y N 10 4TW C18 C17 SING Y N 11 4TW S20 C16 SING Y N 12 4TW C17 C16 DOUB Y N 13 4TW C16 N15 SING N N 14 4TW N15 C13 SING N N 15 4TW O14 C13 DOUB N N 16 4TW C13 C12 SING N N 17 4TW C12 C10 SING N N 18 4TW C10 C9 DOUB Y N 19 4TW C10 C11 SING Y N 20 4TW C9 C8 SING Y N 21 4TW C11 C6 DOUB Y N 22 4TW C8 C7 DOUB Y N 23 4TW C6 C7 SING Y N 24 4TW C6 N5 SING N N 25 4TW N5 S2 SING N N 26 4TW O4 S2 DOUB N N 27 4TW S2 C1 SING N N 28 4TW S2 O3 DOUB N N 29 4TW C1 H1 SING N N 30 4TW C1 H2 SING N N 31 4TW C1 H3 SING N N 32 4TW N5 H4 SING N N 33 4TW C7 H5 SING N N 34 4TW C8 H6 SING N N 35 4TW C9 H7 SING N N 36 4TW C11 H8 SING N N 37 4TW C12 H9 SING N N 38 4TW C12 H10 SING N N 39 4TW N15 H11 SING N N 40 4TW C17 H12 SING N N 41 4TW C19 H13 SING N N 42 4TW C22 H14 SING N N 43 4TW C23 H15 SING N N 44 4TW C26 H16 SING N N 45 # 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 4TW SMILES ACDLabs 12.01 "CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3cc(ncc3)F" 4TW InChI InChI 1.03 "InChI=1S/C18H16FN3O3S2/c1-27(24,25)22-15-4-2-3-12(7-15)8-17(23)21-18-10-14(11-26-18)13-5-6-20-16(19)9-13/h2-7,9-11,22H,8H2,1H3,(H,21,23)" 4TW InChIKey InChI 1.03 IVWXFGRLNHCKNV-UHFFFAOYSA-N 4TW SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(c2)c3ccnc(F)c3)c1" 4TW SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(c2)c3ccnc(F)c3)c1" 4TW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3ccnc(c3)F" 4TW SMILES "OpenEye OEToolkits" 1.9.2 "CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3ccnc(c3)F" # 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 4TW "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide" 4TW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-(2-fluoranylpyridin-4-yl)thiophen-2-yl]-2-[3-(methylsulfonylamino)phenyl]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 4TW "Create component" 2015-05-26 RCSB 4TW "Initial release" 2015-06-10 RCSB #