data_ZMG # _chem_comp.id ZMG _chem_comp.name "(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 F N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 252.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZMG _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 2RBE _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 ZMG C1 C1 C 0 1 Y N N 37.115 0.699 159.175 -3.155 1.918 -0.031 C1 ZMG 1 ZMG C2 C2 C 0 1 Y N N 37.399 2.080 159.317 -4.375 1.319 0.227 C2 ZMG 2 ZMG C3 C3 C 0 1 Y N N 37.645 2.882 158.184 -4.465 -0.057 0.328 C3 ZMG 3 ZMG C4 C4 C 0 1 Y N N 37.593 2.277 156.908 -3.336 -0.839 0.170 C4 ZMG 4 ZMG C5 C5 C 0 1 Y N N 37.333 0.905 156.742 -2.108 -0.239 -0.090 C5 ZMG 5 ZMG C6 C6 C 0 1 Y N N 37.083 0.105 157.887 -2.024 1.143 -0.196 C6 ZMG 6 ZMG N7 N7 N 0 1 N N N 37.329 0.346 155.503 -0.962 -1.026 -0.250 N7 ZMG 7 ZMG C8 C8 C 0 1 N N N 38.427 -0.145 154.909 0.265 -0.435 -0.341 C8 ZMG 8 ZMG S9 S9 S 0 1 N N N 40.038 -0.016 155.601 1.798 -1.252 -0.701 S9 ZMG 9 ZMG C10 C10 C 0 1 N N R 40.777 -0.807 154.160 2.782 0.283 -0.607 C10 ZMG 10 ZMG C11 C11 C 0 1 N N N 39.623 -1.159 153.231 1.733 1.327 -0.284 C11 ZMG 11 ZMG N12 N12 N 0 1 N N N 38.422 -0.759 153.721 0.525 0.844 -0.184 N12 ZMG 12 ZMG F13 F13 F 0 1 N N N 37.786 3.025 155.818 -3.424 -2.183 0.269 F13 ZMG 13 ZMG O14 O14 O 0 1 N N N 39.800 -1.745 152.162 1.991 2.506 -0.141 O14 ZMG 14 ZMG C15 C15 C 0 1 N N N 41.848 0.005 153.400 3.825 0.191 0.508 C15 ZMG 15 ZMG C16 C16 C 0 1 N N N 41.387 1.356 152.872 3.136 -0.185 1.822 C16 ZMG 16 ZMG C17 C17 C 0 1 N N N 43.093 0.199 154.256 4.861 -0.876 0.152 C17 ZMG 17 ZMG H1 H1 H 0 1 N N N 36.922 0.097 160.050 -3.088 2.993 -0.109 H1 ZMG 18 ZMG H2 H2 H 0 1 N N N 37.427 2.522 160.302 -5.258 1.928 0.350 H2 ZMG 19 ZMG H3 H3 H 0 1 N N N 37.868 3.934 158.289 -5.419 -0.521 0.530 H3 ZMG 20 ZMG H6 H6 H 0 1 N N N 36.870 -0.948 157.779 -1.072 1.612 -0.397 H6 ZMG 21 ZMG HN7 HN7 H 0 1 N N N 36.461 0.298 155.008 -1.040 -1.992 -0.295 HN7 ZMG 22 ZMG H10 H10 H 0 1 N N N 41.341 -1.680 154.520 3.258 0.496 -1.564 H10 ZMG 23 ZMG H15 H15 H 0 1 N N N 42.072 -0.607 152.514 4.321 1.155 0.622 H15 ZMG 24 ZMG H116 H116 H 0 0 N N N 41.276 2.059 153.710 3.879 -0.250 2.616 H116 ZMG 25 ZMG H216 H216 H 0 0 N N N 42.132 1.746 152.163 2.398 0.575 2.076 H216 ZMG 26 ZMG H316 H316 H 0 0 N N N 40.420 1.239 152.361 2.640 -1.149 1.708 H316 ZMG 27 ZMG H117 H117 H 0 0 N N N 43.981 0.246 153.608 5.352 -0.608 -0.784 H117 ZMG 28 ZMG H217 H217 H 0 0 N N N 43.004 1.137 154.824 5.604 -0.942 0.946 H217 ZMG 29 ZMG H317 H317 H 0 0 N N N 43.193 -0.645 154.954 4.365 -1.840 0.038 H317 ZMG 30 # # 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 ZMG O14 C11 DOUB N N 1 ZMG C16 C15 SING N N 2 ZMG C11 N12 SING N N 3 ZMG C11 C10 SING N N 4 ZMG C15 C10 SING N N 5 ZMG C15 C17 SING N N 6 ZMG N12 C8 DOUB N N 7 ZMG C10 S9 SING N N 8 ZMG C8 N7 SING N N 9 ZMG C8 S9 SING N N 10 ZMG N7 C5 SING N N 11 ZMG F13 C4 SING N N 12 ZMG C5 C4 DOUB Y N 13 ZMG C5 C6 SING Y N 14 ZMG C4 C3 SING Y N 15 ZMG C6 C1 DOUB Y N 16 ZMG C3 C2 DOUB Y N 17 ZMG C1 C2 SING Y N 18 ZMG C1 H1 SING N N 19 ZMG C2 H2 SING N N 20 ZMG C3 H3 SING N N 21 ZMG C6 H6 SING N N 22 ZMG N7 HN7 SING N N 23 ZMG C10 H10 SING N N 24 ZMG C15 H15 SING N N 25 ZMG C16 H116 SING N N 26 ZMG C16 H216 SING N N 27 ZMG C16 H316 SING N N 28 ZMG C17 H117 SING N N 29 ZMG C17 H217 SING N N 30 ZMG C17 H317 SING N N 31 # # 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 ZMG SMILES ACDLabs 10.04 "Fc1ccccc1NC2=NC(=O)C(S2)C(C)C" ZMG SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H]1SC(=NC1=O)Nc2ccccc2F" ZMG SMILES CACTVS 3.341 "CC(C)[CH]1SC(=NC1=O)Nc2ccccc2F" ZMG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H]1C(=O)N=C(S1)Nc2ccccc2F" ZMG SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C1C(=O)N=C(S1)Nc2ccccc2F" ZMG InChI InChI 1.03 "InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1" ZMG InChIKey InChI 1.03 OJJBBNIYQKFZDK-SNVBAGLBSA-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 ZMG "SYSTEMATIC NAME" ACDLabs 10.04 "(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one" ZMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5R)-2-[(2-fluorophenyl)amino]-5-propan-2-yl-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 ZMG "Create component" 2008-01-09 RCSB ZMG "Modify aromatic_flag" 2011-06-04 RCSB ZMG "Modify descriptor" 2011-06-04 RCSB ZMG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZMG _pdbx_chem_comp_synonyms.name "(R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##