data_A21 # _chem_comp.id A21 _chem_comp.name "(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 F4 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 2008-01-21 _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 320.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A21 _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 3BZU _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 A21 F3 F3 F 0 1 N N N 6.858 32.898 -1.578 -2.231 -1.688 0.791 F3 A21 1 A21 C2 C2 C 0 1 N N N 7.406 33.339 -0.468 -3.213 -0.884 0.202 C2 A21 2 A21 F4 F4 F 0 1 N N N 7.004 32.561 0.511 -3.765 -1.552 -0.896 F4 A21 3 A21 F1 F1 F 0 1 N N N 8.739 33.342 -0.575 -4.218 -0.616 1.138 F1 A21 4 A21 C8 C8 C 0 1 N N S 6.914 34.748 -0.203 -2.585 0.431 -0.263 C8 A21 5 A21 C13 C13 C 0 1 N N N 5.453 34.876 -0.550 -1.479 0.174 -1.267 C13 A21 6 A21 O2 O2 O 0 1 N N N 4.539 34.322 0.071 -1.655 -0.363 -2.343 O2 A21 7 A21 N2 N2 N 0 1 N N N 5.282 35.640 -1.611 -0.314 0.595 -0.847 N2 A21 8 A21 C4 C4 C 0 1 N N N 7.208 35.157 1.235 -3.648 1.360 -0.852 C4 A21 9 A21 S1 S1 S 0 1 N N N 7.774 35.805 -1.321 -1.692 1.243 1.106 S1 A21 10 A21 C11 C11 C 0 1 N N N 6.319 36.246 -2.010 -0.161 1.171 0.321 C11 A21 11 A21 N3 N3 N 0 1 N N N 6.251 37.220 -2.926 1.016 1.636 0.830 N3 A21 12 A21 C1 C1 C 0 1 N N S 7.426 37.910 -3.407 2.251 1.510 0.052 C1 A21 13 A21 C3 C3 C 0 1 N N N 7.146 38.472 -4.798 3.265 2.551 0.532 C3 A21 14 A21 C6 C6 C 0 1 Y N N 7.862 39.025 -2.522 2.824 0.128 0.238 C6 A21 15 A21 C18 C18 C 0 1 Y N N 9.218 39.294 -2.391 3.640 -0.420 -0.736 C18 A21 16 A21 F2 F2 F 0 1 N N N 10.114 38.529 -3.041 3.924 0.283 -1.855 F2 A21 17 A21 C22 C22 C 0 1 Y N N 6.947 39.821 -1.845 2.539 -0.589 1.385 C22 A21 18 A21 C21 C21 C 0 1 Y N N 7.395 40.861 -1.041 3.064 -1.857 1.556 C21 A21 19 A21 C9 C9 C 0 1 Y N N 8.759 41.128 -0.916 3.874 -2.408 0.580 C9 A21 20 A21 C19 C19 C 0 1 Y N N 9.672 40.335 -1.591 4.165 -1.690 -0.564 C19 A21 21 A21 H4 H4 H 0 1 N N N 7.279 34.258 1.865 -4.400 1.578 -0.094 H4 A21 22 A21 H4A H4A H 0 1 N N N 8.160 35.707 1.272 -3.180 2.289 -1.176 H4A A21 23 A21 H4B H4B H 0 1 N N N 6.397 35.801 1.606 -4.123 0.876 -1.705 H4B A21 24 A21 H1 H1 H 0 1 N N N 8.240 37.170 -3.425 2.034 1.674 -1.004 H1 A21 25 A21 H3 H3 H 0 1 N N N 7.079 39.569 -4.744 4.184 2.457 -0.047 H3 A21 26 A21 H3A H3A H 0 1 N N N 7.962 38.188 -5.479 2.851 3.550 0.397 H3A A21 27 A21 H3B H3B H 0 1 N N N 6.196 38.065 -5.173 3.482 2.387 1.587 H3B A21 28 A21 H22 H22 H 0 1 N N N 5.888 39.631 -1.944 1.906 -0.160 2.147 H22 A21 29 A21 H21 H21 H 0 1 N N N 6.680 41.470 -0.507 2.841 -2.416 2.452 H21 A21 30 A21 H9 H9 H 0 1 N N N 9.100 41.946 -0.298 4.284 -3.398 0.715 H9 A21 31 A21 H19 H19 H 0 1 N N N 10.731 40.525 -1.496 4.801 -2.119 -1.324 H19 A21 32 A21 H12 H12 H 0 1 N N N 5.356 37.479 -3.290 1.036 2.050 1.707 H12 A21 33 # 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 A21 F3 C2 SING N N 1 A21 C2 F4 SING N N 2 A21 C2 F1 SING N N 3 A21 C2 C8 SING N N 4 A21 C8 C13 SING N N 5 A21 C8 C4 SING N N 6 A21 C8 S1 SING N N 7 A21 C13 O2 DOUB N N 8 A21 C13 N2 SING N N 9 A21 N2 C11 DOUB N N 10 A21 C4 H4 SING N N 11 A21 C4 H4A SING N N 12 A21 C4 H4B SING N N 13 A21 S1 C11 SING N N 14 A21 C11 N3 SING N N 15 A21 N3 C1 SING N N 16 A21 C1 C3 SING N N 17 A21 C1 C6 SING N N 18 A21 C1 H1 SING N N 19 A21 C3 H3 SING N N 20 A21 C3 H3A SING N N 21 A21 C3 H3B SING N N 22 A21 C6 C18 DOUB Y N 23 A21 C6 C22 SING Y N 24 A21 C18 F2 SING N N 25 A21 C18 C19 SING Y N 26 A21 C22 C21 DOUB Y N 27 A21 C22 H22 SING N N 28 A21 C21 C9 SING Y N 29 A21 C21 H21 SING N N 30 A21 C9 C19 DOUB Y N 31 A21 C9 H9 SING N N 32 A21 C19 H19 SING N N 33 A21 N3 H12 SING N N 34 # 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 A21 SMILES ACDLabs 10.04 "O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C" A21 SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F" A21 SMILES CACTVS 3.341 "C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F" A21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F" A21 SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F" A21 InChI InChI 1.03 "InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1" A21 InChIKey InChI 1.03 KNHNFKZUNFPPQE-MADCSZMMSA-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 A21 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one" A21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)-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 A21 "Create component" 2008-01-21 RCSB A21 "Modify aromatic_flag" 2011-06-04 RCSB A21 "Modify descriptor" 2011-06-04 RCSB #