data_GFQ # _chem_comp.id GFQ _chem_comp.name "4-[2-(4-methylpentyl)-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 "C19 H23 F3 N2 O S" _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 384.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GFQ _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 6HO4 _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 GFQ C4 C1 C 0 1 N N N -3.979 -28.461 3.684 6.956 -1.904 0.506 C4 GFQ 1 GFQ C14 C2 C 0 1 Y N N -12.378 -28.391 3.947 -1.134 0.272 0.305 C14 GFQ 2 GFQ C5 C3 C 0 1 N N N -4.185 -27.014 4.078 5.918 -0.897 0.008 C5 GFQ 3 GFQ C6 C4 C 0 1 N N N -5.361 -26.405 3.327 5.395 -0.077 1.189 C6 GFQ 4 GFQ C11 C5 C 0 1 Y N N -10.395 -27.397 2.315 0.143 2.584 -0.567 C11 GFQ 5 GFQ C7 C6 C 0 1 Y N N -6.618 -26.755 4.041 4.373 0.916 0.698 C7 GFQ 6 GFQ C8 C7 C 0 1 Y N N -8.770 -27.332 4.221 2.343 1.671 0.165 C8 GFQ 7 GFQ C9 C8 C 0 1 Y N N -8.549 -27.228 5.556 3.023 2.793 -0.154 C9 GFQ 8 GFQ C10 C9 C 0 1 Y N N -10.122 -27.626 3.700 0.875 1.548 0.017 C10 GFQ 9 GFQ C12 C10 C 0 1 Y N N -11.638 -27.611 1.814 -1.216 2.471 -0.705 C12 GFQ 10 GFQ C13 C11 C 0 1 Y N N -12.646 -28.155 2.575 -1.868 1.311 -0.275 C13 GFQ 11 GFQ N1 N1 N 0 1 Y N N -7.749 -27.048 3.399 3.108 0.688 0.619 N1 GFQ 12 GFQ N2 N2 N 0 1 N N N -15.041 -28.702 2.805 -3.957 0.065 -0.019 N2 GFQ 13 GFQ C3 C12 C 0 1 N N N -1.566 -28.411 2.911 8.605 -3.644 -0.199 C3 GFQ 14 GFQ C1 C13 C 0 1 N N N -2.044 -28.337 5.379 6.341 -3.568 -1.254 C1 GFQ 15 GFQ C2 C14 C 0 1 N N N -2.523 -28.867 4.020 7.479 -2.724 -0.675 C2 GFQ 16 GFQ S1 S1 S 0 1 Y N N -6.893 -26.762 5.761 4.729 2.503 0.175 S1 GFQ 17 GFQ C15 C15 C 0 1 Y N N -11.126 -28.169 4.471 0.224 0.392 0.451 C15 GFQ 18 GFQ C16 C16 C 0 1 N N N -13.999 -28.411 2.018 -3.329 1.183 -0.434 C16 GFQ 19 GFQ O1 O1 O 0 1 N N N -14.154 -28.420 0.751 -3.967 2.087 -0.938 O1 GFQ 20 GFQ C17 C17 C 0 1 N N N -16.289 -29.101 2.241 -5.408 -0.062 -0.177 C17 GFQ 21 GFQ C18 C18 C 0 1 N N N -16.299 -30.598 1.929 -5.864 -1.416 0.370 C18 GFQ 22 GFQ C19 C19 C 0 1 N N N -17.404 -30.949 0.990 -7.379 -1.548 0.206 C19 GFQ 23 GFQ F1 F1 F 0 1 N N N -17.352 -32.219 0.631 -7.796 -2.787 0.706 F1 GFQ 24 GFQ F2 F2 F 0 1 N N N -17.424 -30.242 -0.121 -8.017 -0.522 0.911 F2 GFQ 25 GFQ F3 F3 F 0 1 N N N -18.596 -30.727 1.547 -7.711 -1.458 -1.150 F3 GFQ 26 GFQ H1 H1 H 0 1 N N N -4.156 -28.579 2.605 7.784 -1.372 0.973 H1 GFQ 27 GFQ H2 H2 H 0 1 N N N -4.679 -29.100 4.243 6.495 -2.570 1.235 H2 GFQ 28 GFQ H3 H3 H 0 1 N N N -13.168 -28.750 4.590 -1.637 -0.622 0.641 H3 GFQ 29 GFQ H4 H4 H 0 1 N N N -3.274 -26.444 3.843 6.379 -0.230 -0.721 H4 GFQ 30 GFQ H5 H5 H 0 1 N N N -4.382 -26.960 5.159 5.090 -1.429 -0.460 H5 GFQ 31 GFQ H6 H6 H 0 1 N N N -5.393 -26.806 2.303 4.934 -0.743 1.918 H6 GFQ 32 GFQ H7 H7 H 0 1 N N N -5.249 -25.311 3.289 6.223 0.456 1.656 H7 GFQ 33 GFQ H8 H8 H 0 1 N N N -9.606 -27.051 1.663 0.649 3.474 -0.911 H8 GFQ 34 GFQ H9 H9 H 0 1 N N N -9.269 -27.403 6.342 2.596 3.706 -0.542 H9 GFQ 35 GFQ H10 H10 H 0 1 N N N -11.842 -27.346 0.787 -1.782 3.272 -1.156 H10 GFQ 36 GFQ H11 H11 H 0 1 N N N -14.944 -28.639 3.798 -3.448 -0.656 0.384 H11 GFQ 37 GFQ H12 H12 H 0 1 N N N -0.538 -28.708 3.168 8.224 -4.317 0.570 H12 GFQ 38 GFQ H13 H13 H 0 1 N N N -1.857 -28.881 1.960 8.977 -4.228 -1.040 H13 GFQ 39 GFQ H14 H14 H 0 1 N N N -1.617 -27.317 2.810 9.415 -3.043 0.213 H14 GFQ 40 GFQ H15 H15 H 0 1 N N N -2.736 -28.669 6.167 5.960 -4.240 -0.485 H15 GFQ 41 GFQ H16 H16 H 0 1 N N N -1.036 -28.725 5.589 5.539 -2.912 -1.593 H16 GFQ 42 GFQ H17 H17 H 0 1 N N N -2.016 -27.238 5.355 6.714 -4.152 -2.095 H17 GFQ 43 GFQ H18 H18 H 0 1 N N N -2.487 -29.966 4.060 7.860 -2.052 -1.444 H18 GFQ 44 GFQ H19 H19 H 0 1 N N N -10.927 -28.424 5.501 0.791 -0.409 0.903 H19 GFQ 45 GFQ H20 H20 H 0 1 N N N -16.459 -28.539 1.311 -5.905 0.738 0.373 H20 GFQ 46 GFQ H21 H21 H 0 1 N N N -17.094 -28.878 2.956 -5.666 0.009 -1.233 H21 GFQ 47 GFQ H22 H22 H 0 1 N N N -16.434 -31.158 2.866 -5.368 -2.216 -0.179 H22 GFQ 48 GFQ H23 H23 H 0 1 N N N -15.338 -30.875 1.471 -5.606 -1.486 1.427 H23 GFQ 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 GFQ F2 C19 SING N N 1 GFQ F1 C19 SING N N 2 GFQ O1 C16 DOUB N N 3 GFQ C19 F3 SING N N 4 GFQ C19 C18 SING N N 5 GFQ C12 C11 DOUB Y N 6 GFQ C12 C13 SING Y N 7 GFQ C18 C17 SING N N 8 GFQ C16 C13 SING N N 9 GFQ C16 N2 SING N N 10 GFQ C17 N2 SING N N 11 GFQ C11 C10 SING Y N 12 GFQ C13 C14 DOUB Y N 13 GFQ C3 C2 SING N N 14 GFQ C6 C7 SING N N 15 GFQ C6 C5 SING N N 16 GFQ N1 C7 DOUB Y N 17 GFQ N1 C8 SING Y N 18 GFQ C4 C2 SING N N 19 GFQ C4 C5 SING N N 20 GFQ C10 C8 SING N N 21 GFQ C10 C15 DOUB Y N 22 GFQ C14 C15 SING Y N 23 GFQ C2 C1 SING N N 24 GFQ C7 S1 SING Y N 25 GFQ C8 C9 DOUB Y N 26 GFQ C9 S1 SING Y N 27 GFQ C4 H1 SING N N 28 GFQ C4 H2 SING N N 29 GFQ C14 H3 SING N N 30 GFQ C5 H4 SING N N 31 GFQ C5 H5 SING N N 32 GFQ C6 H6 SING N N 33 GFQ C6 H7 SING N N 34 GFQ C11 H8 SING N N 35 GFQ C9 H9 SING N N 36 GFQ C12 H10 SING N N 37 GFQ N2 H11 SING N N 38 GFQ C3 H12 SING N N 39 GFQ C3 H13 SING N N 40 GFQ C3 H14 SING N N 41 GFQ C1 H15 SING N N 42 GFQ C1 H16 SING N N 43 GFQ C1 H17 SING N N 44 GFQ C2 H18 SING N N 45 GFQ C15 H19 SING N N 46 GFQ C17 H20 SING N N 47 GFQ C17 H21 SING N N 48 GFQ C18 H22 SING N N 49 GFQ C18 H23 SING N N 50 # 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 GFQ InChI InChI 1.03 "InChI=1S/C19H23F3N2OS/c1-13(2)4-3-5-17-24-16(12-26-17)14-6-8-15(9-7-14)18(25)23-11-10-19(20,21)22/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,23,25)" GFQ InChIKey InChI 1.03 KTLILWGHLTVHAZ-UHFFFAOYSA-N GFQ SMILES_CANONICAL CACTVS 3.385 "CC(C)CCCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GFQ SMILES CACTVS 3.385 "CC(C)CCCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GFQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GFQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CCCc1nc(cs1)c2ccc(cc2)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 GFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(4-methylpentyl)-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 GFQ "Create component" 2018-09-17 EBI GFQ "Initial release" 2018-12-26 RCSB #