data_1FY
# 
_chem_comp.id                                    1FY 
_chem_comp.name                                  "(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H26 N4 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-01-18 
_chem_comp.pdbx_modified_date                    2013-03-15 
_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                        414.543 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1FY 
_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        4ISG 
_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 
1FY O18 O18 O 0 1 N N N 32.822 0.740  -5.992  2.000  -1.353 0.030  O18 1FY 1  
1FY C17 C17 C 0 1 N N N 31.816 1.386  -6.209  2.097  -0.203 -0.343 C17 1FY 2  
1FY N19 N19 N 0 1 N N N 30.710 1.238  -5.487  3.312  0.369  -0.456 N19 1FY 3  
1FY C20 C20 C 0 1 Y N N 30.655 0.349  -4.472  4.455  -0.359 -0.145 C20 1FY 4  
1FY N21 N21 N 0 1 Y N N 29.511 0.119  -3.788  4.463  -1.592 0.256  N21 1FY 5  
1FY C22 C22 C 0 1 Y N N 29.662 -0.845 -2.813  5.642  -2.130 0.506  C22 1FY 6  
1FY C23 C23 C 0 1 Y N N 30.957 -1.371 -2.751  6.678  -1.314 0.308  C23 1FY 7  
1FY S24 S24 S 0 1 Y N N 31.982 -0.626 -3.932  6.053  0.238  -0.243 S24 1FY 8  
1FY C9  C9  C 0 1 N N S 31.777 2.393  -7.321  0.859  0.585  -0.686 C9  1FY 9  
1FY N8  N8  N 0 1 N N N 33.126 2.916  -7.632  -0.325 -0.256 -0.488 N8  1FY 10 
1FY C7  C7  C 0 1 N N N 34.133 1.913  -7.991  -1.128 -0.582 -1.658 C7  1FY 11 
1FY C6  C6  C 0 1 N N N 34.985 2.460  -9.120  -1.952 -1.847 -1.415 C6  1FY 12 
1FY N5  N5  N 0 1 N N N 35.507 3.773  -8.734  -2.594 -1.731 -0.095 N5  1FY 13 
1FY S2  S2  S 0 1 N N N 36.973 4.155  -8.994  -4.242 -1.727 0.064  S2  1FY 14 
1FY O4  O4  O 0 1 N N N 37.706 3.048  -9.555  -4.714 -1.236 -1.183 O4  1FY 15 
1FY C1  C1  C 0 1 N N N 37.651 4.656  -7.554  -4.682 -3.476 0.267  C1  1FY 16 
1FY O3  O3  O 0 1 N N N 37.018 5.247  -9.926  -4.476 -1.012 1.270  O3  1FY 17 
1FY C27 C27 C 0 1 N N N 34.631 4.786  -8.150  -1.712 -1.620 1.076  C27 1FY 18 
1FY C25 C25 C 0 1 N N N 33.392 4.226  -7.502  -0.589 -0.673 0.752  C25 1FY 19 
1FY O26 O26 O 0 1 N N N 32.702 5.002  -6.866  0.112  -0.274 1.658  O26 1FY 20 
1FY C10 C10 C 0 1 N N N 31.103 1.724  -8.521  0.769  1.814  0.221  C10 1FY 21 
1FY C11 C11 C 0 1 N N N 30.740 2.617  -9.714  -0.391 2.701  -0.236 C11 1FY 22 
1FY C12 C12 C 0 1 N N N 29.923 1.776  -10.696 -1.719 2.033  0.129  C12 1FY 23 
1FY C13 C13 C 0 1 N N N 29.558 2.557  -11.949 -2.878 2.920  -0.328 C13 1FY 24 
1FY C14 C14 C 0 1 N N N 28.847 3.863  -11.623 -2.784 4.280  0.366  C14 1FY 25 
1FY C15 C15 C 0 1 N N N 29.585 4.681  -10.568 -1.457 4.948  0.000  C15 1FY 26 
1FY C16 C16 C 0 1 N N N 29.906 3.839  -9.336  -0.297 4.062  0.457  C16 1FY 27 
1FY H1  H1  H 0 1 N N N 29.906 1.794  -5.699  3.389  1.289  -0.754 H1  1FY 28 
1FY H2  H2  H 0 1 N N N 28.860 -1.162 -2.162  5.758  -3.149 0.845  H2  1FY 29 
1FY H3  H3  H 0 1 N N N 31.275 -2.138 -2.060  7.719  -1.562 0.456  H3  1FY 30 
1FY H4  H4  H 0 1 N N N 31.142 3.233  -7.002  0.908  0.904  -1.727 H4  1FY 31 
1FY H5  H5  H 0 1 N N N 33.634 0.989  -8.318  -1.800 0.249  -1.875 H5  1FY 32 
1FY H6  H6  H 0 1 N N N 34.768 1.698  -7.119  -0.469 -0.742 -2.512 H6  1FY 33 
1FY H7  H7  H 0 1 N N N 34.373 2.560  -10.028 -2.715 -1.943 -2.188 H7  1FY 34 
1FY H8  H8  H 0 1 N N N 35.822 1.774  -9.315  -1.300 -2.720 -1.432 H8  1FY 35 
1FY H9  H9  H 0 1 N N N 37.624 3.830  -6.828  -4.188 -3.874 1.153  H9  1FY 36 
1FY H10 H10 H 0 1 N N N 38.694 4.959  -7.726  -5.762 -3.568 0.380  H10 1FY 37 
1FY H11 H11 H 0 1 N N N 37.082 5.510  -7.158  -4.359 -4.035 -0.611 H11 1FY 38 
1FY H12 H12 H 0 1 N N N 35.201 5.338  -7.388  -2.278 -1.237 1.925  H12 1FY 39 
1FY H13 H13 H 0 1 N N N 34.322 5.477  -8.948  -1.303 -2.601 1.320  H13 1FY 40 
1FY H14 H14 H 0 1 N N N 30.173 1.260  -8.161  0.599  1.496  1.249  H14 1FY 41 
1FY H15 H15 H 0 1 N N N 31.784 0.942  -8.889  1.701  2.377  0.163  H15 1FY 42 
1FY H16 H16 H 0 1 N N N 31.665 2.950  -10.208 -0.339 2.839  -1.316 H16 1FY 43 
1FY H17 H17 H 0 1 N N N 28.998 1.449  -10.199 -1.786 1.064  -0.365 H17 1FY 44 
1FY H18 H18 H 0 1 N N N 30.514 0.895  -10.986 -1.770 1.895  1.209  H18 1FY 45 
1FY H19 H19 H 0 1 N N N 28.895 1.938  -12.572 -2.826 3.059  -1.408 H19 1FY 46 
1FY H20 H20 H 0 1 N N N 30.479 2.784  -12.506 -3.824 2.444  -0.068 H20 1FY 47 
1FY H21 H21 H 0 1 N N N 28.769 4.461  -12.543 -3.611 4.912  0.040  H21 1FY 48 
1FY H22 H22 H 0 1 N N N 27.839 3.632  -11.249 -2.836 4.142  1.446  H22 1FY 49 
1FY H23 H23 H 0 1 N N N 30.524 5.057  -10.999 -1.405 5.087  -1.079 H23 1FY 50 
1FY H24 H24 H 0 1 N N N 28.954 5.530  -10.267 -1.390 5.918  0.495  H24 1FY 51 
1FY H25 H25 H 0 1 N N N 30.470 4.452  -8.618  -0.349 3.923  1.537  H25 1FY 52 
1FY H26 H26 H 0 1 N N N 28.966 3.504  -8.873  0.649  4.537  0.197  H26 1FY 53 
# 
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 
1FY C13 C14 SING N N 1  
1FY C13 C12 SING N N 2  
1FY C14 C15 SING N N 3  
1FY C12 C11 SING N N 4  
1FY C15 C16 SING N N 5  
1FY O3  S2  DOUB N N 6  
1FY C11 C16 SING N N 7  
1FY C11 C10 SING N N 8  
1FY O4  S2  DOUB N N 9  
1FY C6  N5  SING N N 10 
1FY C6  C7  SING N N 11 
1FY S2  N5  SING N N 12 
1FY S2  C1  SING N N 13 
1FY N5  C27 SING N N 14 
1FY C10 C9  SING N N 15 
1FY C27 C25 SING N N 16 
1FY C7  N8  SING N N 17 
1FY N8  C25 SING N N 18 
1FY N8  C9  SING N N 19 
1FY C25 O26 DOUB N N 20 
1FY C9  C17 SING N N 21 
1FY C17 O18 DOUB N N 22 
1FY C17 N19 SING N N 23 
1FY N19 C20 SING N N 24 
1FY C20 S24 SING Y N 25 
1FY C20 N21 DOUB Y N 26 
1FY S24 C23 SING Y N 27 
1FY N21 C22 SING Y N 28 
1FY C22 C23 DOUB Y N 29 
1FY N19 H1  SING N N 30 
1FY C22 H2  SING N N 31 
1FY C23 H3  SING N N 32 
1FY C9  H4  SING N N 33 
1FY C7  H5  SING N N 34 
1FY C7  H6  SING N N 35 
1FY C6  H7  SING N N 36 
1FY C6  H8  SING N N 37 
1FY C1  H9  SING N N 38 
1FY C1  H10 SING N N 39 
1FY C1  H11 SING N N 40 
1FY C27 H12 SING N N 41 
1FY C27 H13 SING N N 42 
1FY C10 H14 SING N N 43 
1FY C10 H15 SING N N 44 
1FY C11 H16 SING N N 45 
1FY C12 H17 SING N N 46 
1FY C12 H18 SING N N 47 
1FY C13 H19 SING N N 48 
1FY C13 H20 SING N N 49 
1FY C14 H21 SING N N 50 
1FY C14 H22 SING N N 51 
1FY C15 H23 SING N N 52 
1FY C15 H24 SING N N 53 
1FY C16 H25 SING N N 54 
1FY C16 H26 SING N N 55 
# 
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 
1FY SMILES           ACDLabs              12.01 "O=C(Nc1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCCCC3"                                                                                                                
1FY InChI            InChI                1.03  "InChI=1S/C17H26N4O4S2/c1-27(24,25)20-8-9-21(15(22)12-20)14(11-13-5-3-2-4-6-13)16(23)19-17-18-7-10-26-17/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,18,19,23)/t14-/m0/s1" 
1FY InChIKey         InChI                1.03  MCVZXAIMSDHSPP-AWEZNQCLSA-N                                                                                                                                        
1FY SMILES_CANONICAL CACTVS               3.370 "C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1"                                                                                                         
1FY SMILES           CACTVS               3.370 "C[S](=O)(=O)N1CCN([CH](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1"                                                                                                           
1FY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)N1CCN(C(=O)C1)[C@@H](CC2CCCCC2)C(=O)Nc3nccs3"                                                                                                           
1FY SMILES           "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)N1CCN(C(=O)C1)C(CC2CCCCC2)C(=O)Nc3nccs3"                                                                                                                
# 
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 
1FY "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide"          
1FY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-cyclohexyl-2-(4-methylsulfonyl-2-oxidanylidene-piperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1FY "Create component" 2013-01-18 RCSB 
1FY "Initial release"  2013-03-20 RCSB 
# 
