data_6U1 # _chem_comp.id 6U1 _chem_comp.name "2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-23 _chem_comp.pdbx_modified_date 2017-06-23 _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 427.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6U1 _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 5KKS _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 6U1 C1 C1 C 0 1 N N N 51.957 107.635 37.860 -7.350 1.882 -0.828 C1 6U1 1 6U1 C6 C2 C 0 1 Y N N 50.105 106.410 35.361 -4.865 -0.035 0.055 C6 6U1 2 6U1 C8 C3 C 0 1 Y N N 49.236 104.138 35.232 -4.525 -0.195 2.424 C8 6U1 3 6U1 C9 C4 C 0 1 Y N N 50.285 103.761 34.406 -3.289 0.410 2.286 C9 6U1 4 6U1 C11 C5 C 0 1 Y N N 51.157 106.015 34.550 -3.626 0.577 -0.079 C11 6U1 5 6U1 C12 C6 C 0 1 N N N 52.365 104.372 33.141 -1.497 1.462 0.892 C12 6U1 6 6U1 C18 C7 C 0 1 Y N N 50.851 103.523 27.444 3.880 -0.994 -0.047 C18 6U1 7 6U1 C21 C8 C 0 1 Y N N 50.659 102.535 26.370 5.345 -0.868 -0.247 C21 6U1 8 6U1 C25 C9 C 0 1 Y N N 50.683 100.590 25.172 7.462 0.001 -0.486 C25 6U1 9 6U1 C26 C10 C 0 1 Y N N 50.950 101.108 26.449 6.124 0.378 -0.269 C26 6U1 10 6U1 C28 C11 C 0 1 Y N N 51.598 98.928 27.145 6.831 2.652 -0.208 C28 6U1 11 6U1 S2 S1 S 0 1 N N N 50.285 108.166 37.381 -7.277 0.081 -1.029 S2 6U1 12 6U1 O3 O1 O 0 1 N N N 49.355 107.353 38.095 -7.744 -0.571 0.144 O3 6U1 13 6U1 O4 O2 O 0 1 N N N 50.209 109.592 37.394 -7.750 -0.297 -2.314 O4 6U1 14 6U1 N5 N1 N 0 1 N N N 50.057 107.748 35.785 -5.658 -0.265 -1.071 N5 6U1 15 6U1 C7 C12 C 0 1 Y N N 49.146 105.448 35.709 -5.312 -0.423 1.312 C7 6U1 16 6U1 C10 C13 C 0 1 Y N N 51.244 104.709 34.078 -2.842 0.797 1.036 C10 6U1 17 6U1 C13 C14 C 0 1 N N N 51.962 104.852 31.765 -0.439 0.412 0.667 C13 6U1 18 6U1 O14 O3 O 0 1 N N N 51.763 106.030 31.532 -0.748 -0.761 0.628 O14 6U1 19 6U1 N15 N2 N 0 1 N N N 51.809 103.915 30.811 0.849 0.775 0.509 N15 6U1 20 6U1 C16 C15 C 0 1 Y N N 51.441 104.146 29.488 1.824 -0.193 0.302 C16 6U1 21 6U1 N17 N3 N 0 1 Y N N 51.204 103.186 28.660 3.085 0.051 0.140 N17 6U1 22 6U1 C19 C16 C 0 1 Y N N 50.843 104.845 27.227 3.241 -2.179 -0.045 C19 6U1 23 6U1 S20 S2 S 0 1 Y N N 51.273 105.658 28.719 1.526 -1.874 0.215 S20 6U1 24 6U1 C22 C17 C 0 1 Y N N 50.276 102.791 25.100 6.225 -1.879 -0.437 C22 6U1 25 6U1 N23 N4 N 0 1 Y N N 50.266 101.626 24.389 7.489 -1.370 -0.578 N23 6U1 26 6U1 C27 C18 C 0 1 Y N N 51.402 100.260 27.453 5.805 1.729 -0.128 C27 6U1 27 6U1 C29 C19 C 0 1 Y N N 51.313 98.492 25.858 8.127 2.210 -0.424 C29 6U1 28 6U1 N30 N5 N 0 1 Y N N 50.846 99.304 24.932 8.406 0.931 -0.554 N30 6U1 29 6U1 H1 H1 H 0 1 N N N 52.138 107.898 38.913 -8.392 2.202 -0.790 H1 6U1 30 6U1 H2 H2 H 0 1 N N N 52.046 106.546 37.734 -6.849 2.165 0.097 H2 6U1 31 6U1 H3 H3 H 0 1 N N N 52.698 108.140 37.223 -6.854 2.362 -1.672 H3 6U1 32 6U1 H4 H4 H 0 1 N N N 48.484 103.414 35.508 -4.872 -0.497 3.401 H4 6U1 33 6U1 H5 H5 H 0 1 N N N 50.354 102.752 34.027 -2.676 0.587 3.157 H5 6U1 34 6U1 H6 H6 H 0 1 N N N 51.920 106.731 34.281 -3.275 0.880 -1.055 H6 6U1 35 6U1 H7 H7 H 0 1 N N N 52.529 103.284 33.127 -1.518 2.144 0.041 H7 6U1 36 6U1 H8 H8 H 0 1 N N N 53.288 104.878 33.461 -1.268 2.020 1.799 H8 6U1 37 6U1 H9 H9 H 0 1 N N N 51.966 98.239 27.891 6.625 3.707 -0.105 H9 6U1 38 6U1 H10 H10 H 0 1 N N N 50.758 108.234 35.263 -5.261 -0.627 -1.879 H10 6U1 39 6U1 H11 H11 H 0 1 N N N 48.326 105.724 36.355 -6.274 -0.903 1.420 H11 6U1 40 6U1 H12 H12 H 0 1 N N N 51.975 102.965 31.077 1.095 1.713 0.540 H12 6U1 41 6U1 H13 H13 H 0 1 N N N 50.611 105.329 26.290 3.700 -3.148 -0.180 H13 6U1 42 6U1 H14 H14 H 0 1 N N N 50.018 103.764 24.709 5.970 -2.928 -0.474 H14 6U1 43 6U1 H24 H15 H 0 1 N N N 49.992 101.544 23.431 8.287 -1.901 -0.724 H24 6U1 44 6U1 H15 H16 H 0 1 N N N 51.595 100.633 28.448 4.785 2.044 0.038 H15 6U1 45 6U1 H16 H17 H 0 1 N N N 51.479 97.455 25.608 8.927 2.934 -0.486 H16 6U1 46 # 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 6U1 N23 C22 SING Y N 1 6U1 N23 C25 SING Y N 2 6U1 N30 C25 DOUB Y N 3 6U1 N30 C29 SING Y N 4 6U1 C22 C21 DOUB Y N 5 6U1 C25 C26 SING Y N 6 6U1 C29 C28 DOUB Y N 7 6U1 C21 C26 SING Y N 8 6U1 C21 C18 SING N N 9 6U1 C26 C27 DOUB Y N 10 6U1 C28 C27 SING Y N 11 6U1 C19 C18 DOUB Y N 12 6U1 C19 S20 SING Y N 13 6U1 C18 N17 SING Y N 14 6U1 N17 C16 DOUB Y N 15 6U1 S20 C16 SING Y N 16 6U1 C16 N15 SING N N 17 6U1 N15 C13 SING N N 18 6U1 O14 C13 DOUB N N 19 6U1 C13 C12 SING N N 20 6U1 C12 C10 SING N N 21 6U1 C10 C9 DOUB Y N 22 6U1 C10 C11 SING Y N 23 6U1 C9 C8 SING Y N 24 6U1 C11 C6 DOUB Y N 25 6U1 C8 C7 DOUB Y N 26 6U1 C6 C7 SING Y N 27 6U1 C6 N5 SING N N 28 6U1 N5 S2 SING N N 29 6U1 S2 O4 DOUB N N 30 6U1 S2 C1 SING N N 31 6U1 S2 O3 DOUB N N 32 6U1 C1 H1 SING N N 33 6U1 C1 H2 SING N N 34 6U1 C1 H3 SING N N 35 6U1 C8 H4 SING N N 36 6U1 C9 H5 SING N N 37 6U1 C11 H6 SING N N 38 6U1 C12 H7 SING N N 39 6U1 C12 H8 SING N N 40 6U1 C28 H9 SING N N 41 6U1 N5 H10 SING N N 42 6U1 C7 H11 SING N N 43 6U1 N15 H12 SING N N 44 6U1 C19 H13 SING N N 45 6U1 C22 H14 SING N N 46 6U1 N23 H24 SING N N 47 6U1 C27 H15 SING N N 48 6U1 C29 H16 SING N N 49 # 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 6U1 InChI InChI 1.03 "InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25)" 6U1 InChIKey InChI 1.03 HIUHVDROHDSKTC-UHFFFAOYSA-N 6U1 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(n2)c3c[nH]c4ncccc34)c1" 6U1 SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(n2)c3c[nH]c4ncccc34)c1" 6U1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2nc(cs2)c3c[nH]c4c3cccn4" 6U1 SMILES "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2nc(cs2)c3c[nH]c4c3cccn4" # 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 6U1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]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 6U1 "Create component" 2016-06-23 RCSB 6U1 "Initial release" 2017-06-28 RCSB #