data_6Z9 # _chem_comp.id 6Z9 _chem_comp.name "3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F3 N2 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-28 _chem_comp.pdbx_modified_date 2017-08-11 _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 464.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Z9 _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 5LLP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6Z9 C3 C1 C 0 1 Y N N 24.121 3.775 11.491 -1.874 -1.633 0.061 C3 6Z9 1 6Z9 C4 C2 C 0 1 Y N N 23.552 3.931 12.747 -2.824 -0.693 -0.303 C4 6Z9 2 6Z9 C8 C3 C 0 1 Y N N 25.075 5.756 13.333 -1.160 1.033 -0.208 C8 6Z9 3 6Z9 C6 C4 C 0 1 Y N N 24.000 4.892 13.648 -2.467 0.639 -0.437 C6 6Z9 4 6Z9 C11 C5 C 0 1 N N N 25.719 6.322 16.224 -1.270 3.504 1.160 C11 6Z9 5 6Z9 C12 C6 C 0 1 N N N 26.796 5.258 16.136 -1.001 5.009 1.101 C12 6Z9 6 6Z9 C15 C7 C 0 1 Y N N 25.689 5.559 12.108 -0.207 0.093 0.156 C15 6Z9 7 6Z9 C17 C8 C 0 1 N N S 26.594 7.276 10.495 2.024 -0.108 -0.601 C17 6Z9 8 6Z9 C18 C9 C 0 1 N N N 25.602 8.440 10.686 2.384 0.941 -1.652 C18 6Z9 9 6Z9 C19 C10 C 0 1 N N N 26.299 9.686 11.206 3.492 0.370 -2.545 C19 6Z9 10 6Z9 C20 C11 C 0 1 N N N 27.392 10.107 10.217 4.777 0.285 -1.723 C20 6Z9 11 6Z9 C21 C12 C 0 1 Y N N 28.371 8.994 9.964 4.527 -0.427 -0.419 C21 6Z9 12 6Z9 C22 C13 C 0 1 Y N N 27.979 7.644 10.071 3.263 -0.603 0.098 C22 6Z9 13 6Z9 C23 C14 C 0 1 Y N N 28.879 6.607 9.829 3.102 -1.261 1.311 C23 6Z9 14 6Z9 C24 C15 C 0 1 Y N N 30.192 6.911 9.459 4.197 -1.743 1.998 C24 6Z9 15 6Z9 C25 C16 C 0 1 Y N N 30.589 8.248 9.354 5.465 -1.570 1.476 C25 6Z9 16 6Z9 C26 C17 C 0 1 Y N N 29.691 9.288 9.607 5.628 -0.914 0.273 C26 6Z9 17 6Z9 C27 C18 C 0 1 Y N N 25.191 4.609 11.224 -0.567 -1.244 0.290 C27 6Z9 18 6Z9 O30 O1 O 0 1 N N N 24.730 1.681 9.950 -1.375 -3.911 1.110 O30 6Z9 19 6Z9 S2 S1 S 0 1 N N N 23.599 2.549 10.275 -2.333 -3.325 0.238 S2 6Z9 20 6Z9 O1 O2 O 0 1 N N N 23.064 3.234 9.067 -3.730 -3.337 0.498 O1 6Z9 21 6Z9 N29 N1 N 0 1 N N N 22.366 1.677 10.911 -2.125 -4.047 -1.238 N29 6Z9 22 6Z9 F28 F1 F 0 1 N N N 25.821 4.421 10.064 0.359 -2.161 0.645 F28 6Z9 23 6Z9 S9 S2 S 0 1 N N N 25.516 6.989 14.584 -0.707 2.727 -0.379 S9 6Z9 24 6Z9 O14 O3 O 0 1 N N N 26.754 7.880 14.279 0.712 2.706 -0.437 O14 6Z9 25 6Z9 O13 O4 O 0 1 N N N 26.234 4.033 15.885 -1.445 5.620 2.314 O13 6Z9 26 6Z9 O10 O5 O 0 1 N N N 24.519 8.192 14.565 -1.478 3.187 -1.481 O10 6Z9 27 6Z9 F7 F2 F 0 1 N N N 23.412 5.028 14.874 -3.395 1.554 -0.792 F7 6Z9 28 6Z9 F5 F3 F 0 1 N N N 22.498 3.196 13.159 -4.100 -1.076 -0.526 F5 6Z9 29 6Z9 N16 N2 N 0 1 N N N 26.752 6.389 11.666 1.115 0.489 0.387 N16 6Z9 30 6Z9 H1 H1 H 0 1 N N N 26.028 7.116 16.920 -0.732 3.071 2.004 H1 6Z9 31 6Z9 H2 H2 H 0 1 N N N 24.775 5.877 16.571 -2.339 3.331 1.285 H2 6Z9 32 6Z9 H3 H3 H 0 1 N N N 27.345 5.217 17.088 0.068 5.182 0.977 H3 6Z9 33 6Z9 H4 H4 H 0 1 N N N 27.492 5.512 15.323 -1.539 5.441 0.258 H4 6Z9 34 6Z9 H5 H5 H 0 1 N N N 26.178 6.656 9.687 1.526 -0.947 -1.086 H5 6Z9 35 6Z9 H6 H6 H 0 1 N N N 25.131 8.671 9.719 1.507 1.170 -2.257 H6 6Z9 36 6Z9 H7 H7 H 0 1 N N N 24.829 8.136 11.407 2.738 1.847 -1.161 H7 6Z9 37 6Z9 H8 H8 H 0 1 N N N 26.752 9.472 12.185 3.210 -0.626 -2.888 H8 6Z9 38 6Z9 H9 H9 H 0 1 N N N 25.566 10.500 11.312 3.646 1.024 -3.402 H9 6Z9 39 6Z9 H10 H10 H 0 1 N N N 27.933 10.971 10.630 5.531 -0.259 -2.291 H10 6Z9 40 6Z9 H11 H11 H 0 1 N N N 26.921 10.391 9.264 5.139 1.293 -1.518 H11 6Z9 41 6Z9 H12 H12 H 0 1 N N N 28.564 5.578 9.927 2.111 -1.396 1.719 H12 6Z9 42 6Z9 H13 H13 H 0 1 N N N 30.896 6.118 9.255 4.064 -2.254 2.940 H13 6Z9 43 6Z9 H14 H14 H 0 1 N N N 31.606 8.480 9.073 6.326 -1.946 2.008 H14 6Z9 44 6Z9 H15 H15 H 0 1 N N N 30.015 10.315 9.527 6.619 -0.780 -0.135 H15 6Z9 45 6Z9 H16 H16 H 0 1 N N N 22.683 1.198 11.729 -2.326 -4.989 -1.350 H16 6Z9 46 6Z9 H17 H17 H 0 1 N N N 21.615 2.291 11.154 -1.802 -3.527 -1.991 H17 6Z9 47 6Z9 H18 H18 H 0 1 N N N 26.918 3.375 15.832 -1.305 6.577 2.346 H18 6Z9 48 6Z9 H19 H19 H 0 1 N N N 27.519 5.782 11.460 1.403 0.260 1.327 H19 6Z9 49 # 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 6Z9 O1 S2 DOUB N N 1 6Z9 C25 C24 DOUB Y N 2 6Z9 C25 C26 SING Y N 3 6Z9 C24 C23 SING Y N 4 6Z9 C26 C21 DOUB Y N 5 6Z9 C23 C22 DOUB Y N 6 6Z9 O30 S2 DOUB N N 7 6Z9 C21 C22 SING Y N 8 6Z9 C21 C20 SING N N 9 6Z9 F28 C27 SING N N 10 6Z9 C22 C17 SING N N 11 6Z9 C20 C19 SING N N 12 6Z9 S2 N29 SING N N 13 6Z9 S2 C3 SING N N 14 6Z9 C17 C18 SING N N 15 6Z9 C17 N16 SING N N 16 6Z9 C18 C19 SING N N 17 6Z9 C27 C3 DOUB Y N 18 6Z9 C27 C15 SING Y N 19 6Z9 C3 C4 SING Y N 20 6Z9 N16 C15 SING N N 21 6Z9 C15 C8 DOUB Y N 22 6Z9 C4 F5 SING N N 23 6Z9 C4 C6 DOUB Y N 24 6Z9 C8 C6 SING Y N 25 6Z9 C8 S9 SING N N 26 6Z9 C6 F7 SING N N 27 6Z9 O14 S9 DOUB N N 28 6Z9 O10 S9 DOUB N N 29 6Z9 S9 C11 SING N N 30 6Z9 O13 C12 SING N N 31 6Z9 C12 C11 SING N N 32 6Z9 C11 H1 SING N N 33 6Z9 C11 H2 SING N N 34 6Z9 C12 H3 SING N N 35 6Z9 C12 H4 SING N N 36 6Z9 C17 H5 SING N N 37 6Z9 C18 H6 SING N N 38 6Z9 C18 H7 SING N N 39 6Z9 C19 H8 SING N N 40 6Z9 C19 H9 SING N N 41 6Z9 C20 H10 SING N N 42 6Z9 C20 H11 SING N N 43 6Z9 C23 H12 SING N N 44 6Z9 C24 H13 SING N N 45 6Z9 C25 H14 SING N N 46 6Z9 C26 H15 SING N N 47 6Z9 N29 H16 SING N N 48 6Z9 N29 H17 SING N N 49 6Z9 O13 H18 SING N N 50 6Z9 N16 H19 SING N N 51 # 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 6Z9 InChI InChI 1.03 "InChI=1S/C18H19F3N2O5S2/c19-13-14(20)18(29(25,26)9-8-24)16(15(21)17(13)30(22,27)28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12,23-24H,3,5,7-9H2,(H2,22,27,28)/t12-/m0/s1" 6Z9 InChIKey InChI 1.03 FFYQSPGIPXYOLF-LBPRGKRZSA-N 6Z9 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO" 6Z9 SMILES CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO" 6Z9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)CCC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F" 6Z9 SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)CCCC2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)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 6Z9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Z9 "Create component" 2016-07-28 EBI 6Z9 "Initial release" 2017-08-16 RCSB #