data_352 # _chem_comp.id 352 _chem_comp.name "(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 F N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 310.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 352 _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 3EY4 _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 352 C1 C1 C 0 1 N N N 38.408 1.845 157.219 -4.230 -0.351 0.397 C1 352 1 352 C2 C2 C 0 1 N N N 38.811 2.843 156.088 -3.706 0.028 1.784 C2 352 2 352 C3 C3 C 0 1 Y N N 40.391 1.245 151.681 3.897 1.257 -0.459 C3 352 3 352 C4 C4 C 0 1 Y N N 41.221 2.352 151.436 5.201 0.877 -0.710 C4 352 4 352 C5 C5 C 0 1 Y N N 42.537 2.342 151.899 5.655 -0.361 -0.287 C5 352 5 352 C6 C6 C 0 1 Y N N 43.036 1.225 152.649 4.801 -1.217 0.387 C6 352 6 352 C7 C7 C 0 1 Y N N 42.188 0.096 152.868 3.497 -0.836 0.637 C7 352 7 352 C8 C8 C 0 1 Y N N 40.851 0.095 152.368 3.045 0.401 0.214 C8 352 8 352 N9 N9 N 0 1 N N N 38.467 -0.777 152.826 0.732 -0.331 0.287 N9 352 9 352 C10 C10 C 0 1 N N S 39.898 -1.111 152.522 1.622 0.816 0.487 C10 352 10 352 C11 C11 C 0 1 N N N 38.140 -0.170 154.079 -0.580 -0.129 -0.029 C11 352 11 352 S12 S12 S 0 1 N N N 39.112 -0.231 155.579 -1.750 -1.364 -0.295 S12 352 12 352 C13 C13 C 0 1 N N S 37.816 0.501 156.597 -3.109 -0.193 -0.632 C13 352 13 352 C14 C14 C 0 1 N N N 36.653 0.836 155.593 -2.426 1.151 -0.483 C14 352 14 352 N15 N15 N 0 1 N N N 36.971 0.474 154.316 -1.161 1.038 -0.174 N15 352 15 352 O16 O16 O 0 1 N N N 35.598 1.366 155.959 -2.993 2.216 -0.630 O16 352 16 352 C17 C17 C 0 1 N N N 37.297 -0.564 157.606 -3.648 -0.380 -2.052 C17 352 17 352 F18 F18 F 0 1 N N N 43.262 3.446 151.581 6.931 -0.733 -0.532 F18 352 18 352 C19 C19 C 0 1 N N N 39.813 -1.914 151.222 1.502 1.308 1.931 C19 352 19 352 O20 O20 O 0 1 N N N 37.576 2.465 158.194 -4.677 -1.708 0.411 O20 352 20 352 C21 C21 C 0 1 N N N 39.711 1.622 158.026 -5.397 0.566 0.025 C21 352 21 352 H2 H2 H 0 1 N N N 38.906 3.855 156.508 -3.365 1.064 1.773 H2 352 22 352 H2A H2A H 0 1 N N N 39.773 2.535 155.653 -4.505 -0.084 2.517 H2A 352 23 352 H2B H2B H 0 1 N N N 38.038 2.842 155.306 -2.875 -0.625 2.049 H2B 352 24 352 H3 H3 H 0 1 N N N 39.369 1.272 151.334 3.543 2.224 -0.784 H3 352 25 352 H4 H4 H 0 1 N N N 40.843 3.205 150.893 5.867 1.546 -1.236 H4 352 26 352 H6 H6 H 0 1 N N N 44.041 1.238 153.044 5.154 -2.183 0.717 H6 352 27 352 H7 H7 H 0 1 N N N 42.560 -0.759 153.413 2.830 -1.503 1.162 H7 352 28 352 HN9 HN9 H 0 1 N N N 37.749 -0.977 152.159 1.075 -1.233 0.378 HN9 352 29 352 H10 H10 H 0 1 N N N 40.343 -1.654 153.369 1.340 1.618 -0.194 H10 352 30 352 H17 H17 H 0 1 N N N 37.175 -1.528 157.091 -4.416 0.368 -2.251 H17 352 31 352 H17A H17A H 0 0 N N N 38.022 -0.676 158.426 -2.834 -0.264 -2.768 H17A 352 32 352 H17B H17B H 0 0 N N N 36.328 -0.241 158.014 -4.078 -1.377 -2.150 H17B 352 33 352 H19 H19 H 0 1 N N N 39.793 -1.224 150.365 2.164 2.161 2.080 H19 352 34 352 H19A H19A H 0 0 N N N 40.689 -2.574 151.141 0.473 1.608 2.129 H19A 352 35 352 H19B H19B H 0 0 N N N 38.896 -2.521 151.226 1.784 0.505 2.613 H19B 352 36 352 HO20 HO20 H 0 0 N N N 38.072 2.603 158.992 -5.389 -1.881 1.043 HO20 352 37 352 H21 H21 H 0 1 N N N 40.566 1.569 157.336 -5.056 1.602 0.014 H21 352 38 352 H21A H21A H 0 0 N N N 39.856 2.458 158.726 -5.770 0.296 -0.963 H21A 352 39 352 H21B H21B H 0 0 N N N 39.636 0.680 158.590 -6.195 0.454 0.758 H21B 352 40 # 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 352 C1 C2 SING N N 1 352 C1 C13 SING N N 2 352 C1 O20 SING N N 3 352 C1 C21 SING N N 4 352 C3 C4 DOUB Y N 5 352 C3 C8 SING Y N 6 352 C4 C5 SING Y N 7 352 C5 C6 DOUB Y N 8 352 C5 F18 SING N N 9 352 C6 C7 SING Y N 10 352 C7 C8 DOUB Y N 11 352 C8 C10 SING N N 12 352 N9 C10 SING N N 13 352 N9 C11 SING N N 14 352 C10 C19 SING N N 15 352 C11 S12 SING N N 16 352 C11 N15 DOUB N N 17 352 S12 C13 SING N N 18 352 C13 C14 SING N N 19 352 C13 C17 SING N N 20 352 C14 N15 SING N N 21 352 C14 O16 DOUB N N 22 352 C2 H2 SING N N 23 352 C2 H2A SING N N 24 352 C2 H2B SING N N 25 352 C3 H3 SING N N 26 352 C4 H4 SING N N 27 352 C6 H6 SING N N 28 352 C7 H7 SING N N 29 352 N9 HN9 SING N N 30 352 C10 H10 SING N N 31 352 C17 H17 SING N N 32 352 C17 H17A SING N N 33 352 C17 H17B SING N N 34 352 C19 H19 SING N N 35 352 C19 H19A SING N N 36 352 C19 H19B SING N N 37 352 O20 HO20 SING N N 38 352 C21 H21 SING N N 39 352 C21 H21A SING N N 40 352 C21 H21B SING N N 41 # 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 352 SMILES ACDLabs 10.04 "O=C1N=C(SC1(C)C(O)(C)C)NC(c2ccc(F)cc2)C" 352 SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)c2ccc(F)cc2" 352 SMILES CACTVS 3.341 "C[CH](NC1=NC(=O)[C](C)(S1)C(C)(C)O)c2ccc(F)cc2" 352 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](c1ccc(cc1)F)NC2=NC(=O)[C@](S2)(C)C(C)(C)O" 352 SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccc(cc1)F)NC2=NC(=O)C(S2)(C)C(C)(C)O" 352 InChI InChI 1.03 "InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1" 352 InChIKey InChI 1.03 HYVZYASDRIAOPU-BJOHPYRUSA-N # 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 352 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one" 352 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 352 "Create component" 2008-10-24 RCSB 352 "Modify aromatic_flag" 2011-06-04 RCSB 352 "Modify descriptor" 2011-06-04 RCSB #