data_GJ8 # _chem_comp.id GJ8 _chem_comp.name "4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 F3 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 2018-09-17 _chem_comp.pdbx_modified_date 2018-12-21 _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 469.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJ8 _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 6HOF _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 GJ8 C4 C1 C 0 1 N N N 13.953 28.374 2.045 4.537 -0.925 -0.078 C4 GJ8 1 GJ8 C14 C2 C 0 1 N N N 5.297 26.326 3.704 -4.219 0.916 -0.624 C14 GJ8 2 GJ8 C5 C3 C 0 1 Y N N 12.622 28.130 2.674 3.207 -0.288 -0.159 C5 GJ8 3 GJ8 C6 C4 C 0 1 Y N N 12.386 28.418 4.030 2.056 -1.078 -0.229 C6 GJ8 4 GJ8 C11 C5 C 0 1 Y N N 8.782 27.377 4.356 -0.619 1.546 -0.390 C11 GJ8 5 GJ8 C7 C6 C 0 1 Y N N 11.115 28.181 4.585 0.822 -0.485 -0.304 C7 GJ8 6 GJ8 C8 C7 C 0 1 Y N N 10.118 27.671 3.804 0.715 0.907 -0.309 C8 GJ8 7 GJ8 C9 C8 C 0 1 Y N N 10.373 27.359 2.464 1.864 1.697 -0.239 C9 GJ8 8 GJ8 C10 C9 C 0 1 Y N N 11.611 27.585 1.915 3.099 1.106 -0.158 C10 GJ8 9 GJ8 C12 C10 C 0 1 Y N N 8.508 27.326 5.712 -0.793 2.885 -0.399 C12 GJ8 10 GJ8 C13 C11 C 0 1 Y N N 6.617 26.748 4.246 -2.844 1.525 -0.535 C13 GJ8 11 GJ8 N1 N1 N 0 1 N N N 14.989 28.636 2.830 5.646 -0.162 -0.010 N1 GJ8 12 GJ8 N2 N2 N 0 1 N N N 4.672 27.511 3.144 -4.750 0.709 0.725 N2 GJ8 13 GJ8 C3 C12 C 0 1 N N N 16.283 29.021 2.271 6.965 -0.795 0.069 C3 GJ8 14 GJ8 N3 N3 N 0 1 Y N N 7.712 27.108 3.547 -1.747 0.854 -0.464 N3 GJ8 15 GJ8 F1 F1 F 0 1 N N N 18.634 30.804 1.533 9.629 -1.169 -0.914 F1 GJ8 16 GJ8 C1 C13 C 0 1 N N N 17.450 30.831 0.871 9.424 -0.374 0.219 C1 GJ8 17 GJ8 F2 F2 F 0 1 N N N 17.488 29.972 -0.133 9.490 -1.171 1.367 F2 GJ8 18 GJ8 F3 F3 F 0 1 N N N 17.273 32.064 0.325 10.411 0.615 0.280 F3 GJ8 19 GJ8 C2 C14 C 0 1 N N N 16.331 30.485 1.842 8.046 0.287 0.136 C2 GJ8 20 GJ8 O1 O1 O 0 1 N N N 14.080 28.362 0.800 4.630 -2.137 -0.069 O1 GJ8 21 GJ8 S1 S1 S 0 1 Y N N 6.848 26.816 5.945 -2.523 3.204 -0.504 S1 GJ8 22 GJ8 S2 S2 S 0 1 N N N 3.652 28.477 4.193 -6.364 0.406 0.943 S2 GJ8 23 GJ8 O2 O2 O 0 1 N N N 4.189 29.841 4.330 -6.552 0.220 2.339 O2 GJ8 24 GJ8 O3 O3 O 0 1 N N N 3.326 27.907 5.522 -7.061 1.388 0.189 O3 GJ8 25 GJ8 C15 C15 C 0 1 Y N N 2.158 28.302 3.256 -6.711 -1.145 0.183 C15 GJ8 26 GJ8 C16 C16 C 0 1 Y N N 2.144 28.421 1.875 -7.085 -1.194 -1.147 C16 GJ8 27 GJ8 C17 C17 C 0 1 Y N N 0.953 28.238 1.173 -7.353 -2.412 -1.745 C17 GJ8 28 GJ8 C18 C18 C 0 1 Y N N -0.189 27.889 1.871 -7.245 -3.579 -1.013 C18 GJ8 29 GJ8 C19 C19 C 0 1 Y N N -0.167 27.757 3.256 -6.869 -3.530 0.316 C19 GJ8 30 GJ8 C20 C20 C 0 1 Y N N 1.012 27.952 3.952 -6.603 -2.313 0.914 C20 GJ8 31 GJ8 H1 H1 H 0 1 N N N 4.672 25.914 4.510 -4.879 1.587 -1.175 H1 GJ8 32 GJ8 H2 H2 H 0 1 N N N 5.435 25.566 2.921 -4.160 -0.041 -1.142 H2 GJ8 33 GJ8 H3 H3 H 0 1 N N N 13.178 28.820 4.644 2.139 -2.154 -0.225 H3 GJ8 34 GJ8 H4 H4 H 0 1 N N N 10.929 28.402 5.626 -0.067 -1.095 -0.359 H4 GJ8 35 GJ8 H5 H5 H 0 1 N N N 9.588 26.936 1.855 1.780 2.773 -0.244 H5 GJ8 36 GJ8 H6 H6 H 0 1 N N N 11.793 27.333 0.881 3.987 1.717 -0.104 H6 GJ8 37 GJ8 H7 H7 H 0 1 N N N 9.206 27.563 6.501 -0.011 3.628 -0.351 H7 GJ8 38 GJ8 H8 H8 H 0 1 N N N 14.883 28.569 3.822 5.571 0.805 -0.014 H8 GJ8 39 GJ8 H9 H9 H 0 1 N N N 5.405 28.105 2.812 -4.156 0.749 1.491 H9 GJ8 40 GJ8 H10 H10 H 0 1 N N N 16.488 28.391 1.393 7.017 -1.416 0.964 H10 GJ8 41 GJ8 H11 H11 H 0 1 N N N 17.059 28.852 3.032 7.125 -1.414 -0.813 H11 GJ8 42 GJ8 H12 H12 H 0 1 N N N 16.458 31.102 2.744 7.994 0.908 -0.758 H12 GJ8 43 GJ8 H13 H13 H 0 1 N N N 15.373 30.732 1.361 7.886 0.906 1.018 H13 GJ8 44 GJ8 H14 H14 H 0 1 N N N 3.054 28.655 1.343 -7.169 -0.282 -1.719 H14 GJ8 45 GJ8 H15 H15 H 0 1 N N N 0.923 28.367 0.101 -7.646 -2.450 -2.784 H15 GJ8 46 GJ8 H16 H16 H 0 1 N N N -1.110 27.717 1.334 -7.454 -4.530 -1.480 H16 GJ8 47 GJ8 H17 H17 H 0 1 N N N -1.072 27.502 3.788 -6.785 -4.443 0.888 H17 GJ8 48 GJ8 H18 H18 H 0 1 N N N 1.039 27.833 5.025 -6.306 -2.274 1.952 H18 GJ8 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 GJ8 F2 C1 SING N N 1 GJ8 F3 C1 SING N N 2 GJ8 O1 C4 DOUB N N 3 GJ8 C1 F1 SING N N 4 GJ8 C1 C2 SING N N 5 GJ8 C17 C18 DOUB Y N 6 GJ8 C17 C16 SING Y N 7 GJ8 C2 C3 SING N N 8 GJ8 C18 C19 SING Y N 9 GJ8 C16 C15 DOUB Y N 10 GJ8 C10 C9 DOUB Y N 11 GJ8 C10 C5 SING Y N 12 GJ8 C4 C5 SING N N 13 GJ8 C4 N1 SING N N 14 GJ8 C3 N1 SING N N 15 GJ8 C9 C8 SING Y N 16 GJ8 C5 C6 DOUB Y N 17 GJ8 N2 C14 SING N N 18 GJ8 N2 S2 SING N N 19 GJ8 C19 C20 DOUB Y N 20 GJ8 C15 C20 SING Y N 21 GJ8 C15 S2 SING N N 22 GJ8 N3 C13 DOUB Y N 23 GJ8 N3 C11 SING Y N 24 GJ8 C14 C13 SING N N 25 GJ8 C8 C11 SING N N 26 GJ8 C8 C7 DOUB Y N 27 GJ8 C6 C7 SING Y N 28 GJ8 S2 O2 DOUB N N 29 GJ8 S2 O3 DOUB N N 30 GJ8 C13 S1 SING Y N 31 GJ8 C11 C12 DOUB Y N 32 GJ8 C12 S1 SING Y N 33 GJ8 C14 H1 SING N N 34 GJ8 C14 H2 SING N N 35 GJ8 C6 H3 SING N N 36 GJ8 C7 H4 SING N N 37 GJ8 C9 H5 SING N N 38 GJ8 C10 H6 SING N N 39 GJ8 C12 H7 SING N N 40 GJ8 N1 H8 SING N N 41 GJ8 N2 H9 SING N N 42 GJ8 C3 H10 SING N N 43 GJ8 C3 H11 SING N N 44 GJ8 C2 H12 SING N N 45 GJ8 C2 H13 SING N N 46 GJ8 C16 H14 SING N N 47 GJ8 C17 H15 SING N N 48 GJ8 C18 H16 SING N N 49 GJ8 C19 H17 SING N N 50 GJ8 C20 H18 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 GJ8 InChI InChI 1.03 "InChI=1S/C20H18F3N3O3S2/c21-20(22,23)10-11-24-19(27)15-8-6-14(7-9-15)17-13-30-18(26-17)12-25-31(28,29)16-4-2-1-3-5-16/h1-9,13,25H,10-12H2,(H,24,27)" GJ8 InChIKey InChI 1.03 WQGRXKYBROIBEJ-UHFFFAOYSA-N GJ8 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCNC(=O)c1ccc(cc1)c2csc(CN[S](=O)(=O)c3ccccc3)n2" GJ8 SMILES CACTVS 3.385 "FC(F)(F)CCNC(=O)c1ccc(cc1)c2csc(CN[S](=O)(=O)c3ccccc3)n2" GJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCc2nc(cs2)c3ccc(cc3)C(=O)NCCC(F)(F)F" GJ8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCc2nc(cs2)c3ccc(cc3)C(=O)NCCC(F)(F)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 GJ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GJ8 "Create component" 2018-09-17 RCSB GJ8 "Initial release" 2018-12-26 RCSB #