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                    2008-10-14 
_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 Y N 1  
ZMG C16 C15  SING N N 2  
ZMG C11 N12  SING N N 3  
ZMG C11 C10  SING Y N 4  
ZMG C15 C10  SING N N 5  
ZMG C15 C17  SING Y N 6  
ZMG N12 C8   DOUB Y N 7  
ZMG C10 S9   SING Y N 8  
ZMG C8  N7   SING Y 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 N N 13 
ZMG C5  C6   SING N N 14 
ZMG C4  C3   SING N N 15 
ZMG C6  C1   DOUB N N 16 
ZMG C3  C2   DOUB N N 17 
ZMG C1  C2   SING N 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 InChI            InChI                1.02b InChI=1/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/f/h14H 
ZMG InChIKey         InChI                1.02b OJJBBNIYQKFZDK-PSHKNSREDS                                                                                         
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                                                                                     
# 
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         
# 
