data_GJ5 # _chem_comp.id GJ5 _chem_comp.name "4-[2-(2-methylpropyl)-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 "C17 H19 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 356.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJ5 _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 6HOB _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 GJ5 C4 C1 C 0 1 N N N 5.236 26.480 3.445 6.008 -1.331 0.813 C4 GJ5 1 GJ5 C14 C2 C 0 1 N N N 13.919 28.298 2.017 -2.513 1.235 -0.265 C14 GJ5 2 GJ5 C5 C3 C 0 1 Y N N 6.527 26.761 4.154 5.111 -0.155 0.521 C5 GJ5 3 GJ5 C6 C4 C 0 1 Y N N 8.737 27.289 4.248 3.186 0.917 0.183 C6 GJ5 4 GJ5 C11 C5 C 0 1 Y N N 12.603 28.064 2.646 -1.044 1.153 -0.149 C11 GJ5 5 GJ5 C7 C6 C 0 1 Y N N 8.483 27.138 5.608 3.997 1.985 0.025 C7 GJ5 6 GJ5 C8 C7 C 0 1 Y N N 10.074 27.604 3.716 1.712 1.000 0.067 C8 GJ5 7 GJ5 C9 C8 C 0 1 Y N N 11.055 28.148 4.499 1.108 2.198 -0.320 C9 GJ5 8 GJ5 C10 C9 C 0 1 Y N N 12.354 28.375 4.002 -0.257 2.275 -0.427 C10 GJ5 9 GJ5 C12 C10 C 0 1 Y N N 11.609 27.494 1.855 -0.439 -0.044 0.244 C12 GJ5 10 GJ5 C13 C11 C 0 1 Y N N 10.366 27.259 2.398 0.926 -0.119 0.351 C13 GJ5 11 GJ5 N1 N1 N 0 1 Y N N 7.646 27.127 3.481 3.827 -0.212 0.449 N1 GJ5 12 GJ5 N2 N2 N 0 1 N N N 14.948 28.588 2.840 -3.271 0.154 0.003 N2 GJ5 13 GJ5 C3 C12 C 0 1 N N N 4.654 28.912 3.579 7.415 -3.122 -0.214 C3 GJ5 14 GJ5 C1 C13 C 0 1 N N N 2.827 27.339 3.335 5.165 -2.601 -1.167 C1 GJ5 15 GJ5 C2 C14 C 0 1 N N N 4.224 27.516 3.910 6.408 -2.007 -0.500 C2 GJ5 16 GJ5 S1 S1 S 0 1 Y N N 6.820 26.732 5.863 5.657 1.440 0.245 S1 GJ5 17 GJ5 O1 O1 O 0 1 N N N 14.049 28.283 0.741 -3.039 2.279 -0.602 O1 GJ5 18 GJ5 C15 C15 C 0 1 N N N 16.242 28.996 2.271 -4.730 0.235 -0.112 C15 GJ5 19 GJ5 C16 C16 C 0 1 N N N 16.243 30.485 1.930 -5.346 -1.119 0.245 C16 GJ5 20 GJ5 C17 C17 C 0 1 N N N 17.398 30.905 1.045 -6.869 -1.034 0.125 C17 GJ5 21 GJ5 F1 F1 F 0 1 N N N 17.337 30.219 -0.066 -7.432 -2.272 0.451 F1 GJ5 22 GJ5 F2 F2 F 0 1 N N N 17.374 32.206 0.804 -7.352 -0.057 1.002 F2 GJ5 23 GJ5 F3 F3 F 0 1 N N N 18.556 30.603 1.608 -7.215 -0.695 -1.188 F3 GJ5 24 GJ5 H1 H1 H 0 1 N N N 4.882 25.470 3.697 6.903 -0.986 1.331 H1 GJ5 25 GJ5 H2 H2 H 0 1 N N N 5.380 26.558 2.357 5.477 -2.045 1.442 H2 GJ5 26 GJ5 H3 H3 H 0 1 N N N 9.217 27.257 6.391 3.683 2.995 -0.198 H3 GJ5 27 GJ5 H4 H4 H 0 1 N N N 10.829 28.410 5.522 1.716 3.064 -0.534 H4 GJ5 28 GJ5 H5 H5 H 0 1 N N N 13.133 28.773 4.636 -0.723 3.201 -0.727 H5 GJ5 29 GJ5 H6 H6 H 0 1 N N N 11.811 27.239 0.825 -1.046 -0.909 0.463 H6 GJ5 30 GJ5 H7 H7 H 0 1 N N N 9.602 26.798 1.790 1.393 -1.044 0.654 H7 GJ5 31 GJ5 H8 H8 H 0 1 N N N 14.832 28.526 3.831 -2.852 -0.678 0.272 H8 GJ5 32 GJ5 H9 H9 H 0 1 N N N 5.664 29.089 3.976 6.964 -3.858 0.451 H9 GJ5 33 GJ5 H10 H10 H 0 1 N N N 4.661 29.044 2.487 7.700 -3.603 -1.149 H10 GJ5 34 GJ5 H11 H11 H 0 1 N N N 3.952 29.629 4.030 8.300 -2.698 0.261 H11 GJ5 35 GJ5 H12 H12 H 0 1 N N N 2.167 28.128 3.724 4.713 -3.337 -0.502 H12 GJ5 36 GJ5 H13 H13 H 0 1 N N N 2.871 27.406 2.238 4.447 -1.806 -1.371 H13 GJ5 37 GJ5 H14 H14 H 0 1 N N N 2.433 26.354 3.627 5.450 -3.082 -2.102 H14 GJ5 38 GJ5 H15 H15 H 0 1 N N N 4.146 27.437 5.004 6.859 -1.270 -1.164 H15 GJ5 39 GJ5 H16 H16 H 0 1 N N N 16.431 28.417 1.355 -5.106 0.997 0.571 H16 GJ5 40 GJ5 H17 H17 H 0 1 N N N 17.037 28.794 3.004 -4.999 0.499 -1.134 H17 GJ5 41 GJ5 H18 H18 H 0 1 N N N 16.299 31.056 2.868 -4.969 -1.880 -0.438 H18 GJ5 42 GJ5 H19 H19 H 0 1 N N N 15.303 30.723 1.411 -5.076 -1.383 1.268 H19 GJ5 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 GJ5 F1 C17 SING N N 1 GJ5 O1 C14 DOUB N N 2 GJ5 F2 C17 SING N N 3 GJ5 C17 F3 SING N N 4 GJ5 C17 C16 SING N N 5 GJ5 C12 C13 DOUB Y N 6 GJ5 C12 C11 SING Y N 7 GJ5 C16 C15 SING N N 8 GJ5 C14 C11 SING N N 9 GJ5 C14 N2 SING N N 10 GJ5 C15 N2 SING N N 11 GJ5 C13 C8 SING Y N 12 GJ5 C11 C10 DOUB Y N 13 GJ5 C1 C2 SING N N 14 GJ5 C4 C2 SING N N 15 GJ5 C4 C5 SING N N 16 GJ5 N1 C5 DOUB Y N 17 GJ5 N1 C6 SING Y N 18 GJ5 C3 C2 SING N N 19 GJ5 C8 C6 SING N N 20 GJ5 C8 C9 DOUB Y N 21 GJ5 C10 C9 SING Y N 22 GJ5 C5 S1 SING Y N 23 GJ5 C6 C7 DOUB Y N 24 GJ5 C7 S1 SING Y N 25 GJ5 C4 H1 SING N N 26 GJ5 C4 H2 SING N N 27 GJ5 C7 H3 SING N N 28 GJ5 C9 H4 SING N N 29 GJ5 C10 H5 SING N N 30 GJ5 C12 H6 SING N N 31 GJ5 C13 H7 SING N N 32 GJ5 N2 H8 SING N N 33 GJ5 C3 H9 SING N N 34 GJ5 C3 H10 SING N N 35 GJ5 C3 H11 SING N N 36 GJ5 C1 H12 SING N N 37 GJ5 C1 H13 SING N N 38 GJ5 C1 H14 SING N N 39 GJ5 C2 H15 SING N N 40 GJ5 C15 H16 SING N N 41 GJ5 C15 H17 SING N N 42 GJ5 C16 H18 SING N N 43 GJ5 C16 H19 SING N N 44 # 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 GJ5 InChI InChI 1.03 "InChI=1S/C17H19F3N2OS/c1-11(2)9-15-22-14(10-24-15)12-3-5-13(6-4-12)16(23)21-8-7-17(18,19)20/h3-6,10-11H,7-9H2,1-2H3,(H,21,23)" GJ5 InChIKey InChI 1.03 UBQMCDSKFNKYKI-UHFFFAOYSA-N GJ5 SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GJ5 SMILES CACTVS 3.385 "CC(C)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F" GJ5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1nc(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 GJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(2-methylpropyl)-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 GJ5 "Create component" 2018-09-17 RCSB GJ5 "Initial release" 2018-12-26 RCSB #