data_566
# 
_chem_comp.id                                    566 
_chem_comp.name                                  (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-12 
_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                        286.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     566 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2H7I 
_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 
566 C1   C1   C 0 1 N N N 44.192 53.638 -82.064 -5.365 0.469  -0.311 C1   566 1  
566 C2   C2   C 0 1 N N N 43.460 52.348 -81.632 -4.212 -0.493 -0.013 C2   566 2  
566 C3   C3   C 0 1 N N N 41.939 52.393 -81.900 -2.911 0.080  -0.579 C3   566 3  
566 C4   C4   C 0 1 N N N 41.275 53.648 -81.293 -2.625 1.435  0.071  C4   566 4  
566 C5   C5   C 0 1 N N N 41.963 54.942 -81.786 -3.778 2.397  -0.227 C5   566 5  
566 C6   C6   C 0 1 N N N 43.500 54.933 -81.576 -5.079 1.824  0.339  C6   566 6  
566 C15  C15  C 0 1 N N N 40.222 50.695 -82.096 -1.421 -1.202 0.942  C15  566 7  
566 C16  C16  C 0 1 N N N 39.216 50.128 -81.123 -0.249 -2.154 0.863  C16  566 8  
566 C17  C17  C 0 1 N N S 39.783 50.260 -79.774 0.282  -1.984 -0.579 C17  566 9  
566 C18  C18  C 0 1 N N N 41.260 50.935 -79.815 -0.976 -1.480 -1.320 C18  566 10 
566 N19  N19  N 0 1 N N N 41.322 51.115 -81.457 -1.808 -0.841 -0.293 N19  566 11 
566 C24  C24  C 0 1 Y N N 36.387 52.187 -77.557 4.845  -0.494 0.099  C24  566 12 
566 C25  C25  C 0 1 Y N N 35.184 52.610 -76.960 5.805  0.498  0.140  C25  566 13 
566 C26  C26  C 0 1 Y N N 34.065 51.751 -76.940 5.426  1.826  0.207  C26  566 14 
566 C27  C27  C 0 1 Y N N 34.147 50.467 -77.517 4.086  2.166  0.226  C27  566 15 
566 C28  C28  C 0 1 Y N N 35.347 50.038 -78.117 3.121  1.180  0.179  C28  566 16 
566 C29  C29  C 0 1 Y N N 36.475 50.891 -78.141 3.498  -0.155 0.113  C29  566 17 
566 C33  C33  C 0 1 N N N 38.779 51.117 -79.011 1.385  -0.959 -0.630 C33  566 18 
566 N35  N35  N 0 1 N N N 37.629 50.410 -78.768 2.523  -1.158 0.065  N35  566 19 
566 O37  O37  O 0 1 N N N 39.010 52.293 -78.724 1.250  0.046  -1.296 O37  566 20 
566 O38  O38  O 0 1 N N N 40.034 50.738 -83.295 -1.941 -0.823 1.971  O38  566 21 
566 H11  1H1  H 0 1 N N N 44.189 53.662 -83.164 -5.462 0.596  -1.389 H11  566 22 
566 H12  2H1  H 0 1 N N N 45.208 53.613 -81.643 -6.292 0.061  0.092  H12  566 23 
566 H21  1H2  H 0 1 N N N 43.600 52.238 -80.546 -4.416 -1.458 -0.476 H21  566 24 
566 H22  2H2  H 0 1 N N N 43.885 51.505 -82.197 -4.115 -0.620 1.065  H22  566 25 
566 H3   H3   H 0 1 N N N 41.765 52.488 -82.982 -3.009 0.207  -1.657 H3   566 26 
566 H41  1H4  H 0 1 N N N 41.371 53.598 -80.198 -2.528 1.308  1.149  H41  566 27 
566 H42  2H4  H 0 1 N N N 40.217 53.671 -81.593 -1.698 1.843  -0.332 H42  566 28 
566 H51  1H5  H 0 1 N N N 41.555 55.777 -81.198 -3.875 2.524  -1.305 H51  566 29 
566 H52  2H5  H 0 1 N N N 41.763 55.051 -82.862 -3.574 3.362  0.236  H52  566 30 
566 H61  1H6  H 0 1 N N N 43.911 55.761 -82.172 -5.900 2.509  0.127  H61  566 31 
566 H62  2H6  H 0 1 N N N 43.697 55.039 -80.499 -4.981 1.697  1.417  H62  566 32 
566 H161 1H16 H 0 0 N N N 39.008 49.073 -81.353 0.517  -1.877 1.587  H161 566 33 
566 H162 2H16 H 0 0 N N N 38.269 50.683 -81.191 -0.579 -3.180 1.030  H162 566 34 
566 H17  H17  H 0 1 N N N 39.932 49.285 -79.287 0.619  -2.937 -0.986 H17  566 35 
566 H181 1H18 H 0 0 N N N 42.079 50.370 -79.345 -0.698 -0.758 -2.088 H181 566 36 
566 H182 2H18 H 0 0 N N N 41.341 51.878 -79.254 -1.512 -2.318 -1.766 H182 566 37 
566 H24  H24  H 0 1 N N N 37.243 52.845 -77.572 5.141  -1.531 0.047  H24  566 38 
566 H25  H25  H 0 1 N N N 35.118 53.593 -76.517 6.852  0.236  0.125  H25  566 39 
566 H26  H26  H 0 1 N N N 33.143 52.078 -76.482 6.179  2.600  0.244  H26  566 40 
566 H27  H27  H 0 1 N N N 33.289 49.812 -77.499 3.794  3.205  0.278  H27  566 41 
566 H28  H28  H 0 1 N N N 35.406 49.055 -78.560 2.075  1.446  0.194  H28  566 42 
566 HN35 HN35 H 0 0 N N N 37.614 49.456 -79.069 2.665  -1.996 0.532  HN35 566 43 
# 
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 
566 C1  C2   SING N N 1  
566 C1  C6   SING N N 2  
566 C1  H11  SING N N 3  
566 C1  H12  SING N N 4  
566 C2  C3   SING N N 5  
566 C2  H21  SING N N 6  
566 C2  H22  SING N N 7  
566 C3  C4   SING N N 8  
566 C3  N19  SING N N 9  
566 C3  H3   SING N N 10 
566 C4  C5   SING N N 11 
566 C4  H41  SING N N 12 
566 C4  H42  SING N N 13 
566 C5  C6   SING N N 14 
566 C5  H51  SING N N 15 
566 C5  H52  SING N N 16 
566 C6  H61  SING N N 17 
566 C6  H62  SING N N 18 
566 C15 C16  SING N N 19 
566 C15 N19  SING N N 20 
566 C15 O38  DOUB N N 21 
566 C16 C17  SING N N 22 
566 C16 H161 SING N N 23 
566 C16 H162 SING N N 24 
566 C17 C18  SING N N 25 
566 C17 C33  SING N N 26 
566 C17 H17  SING N N 27 
566 C18 N19  SING N N 28 
566 C18 H181 SING N N 29 
566 C18 H182 SING N N 30 
566 C24 C25  DOUB Y N 31 
566 C24 C29  SING Y N 32 
566 C24 H24  SING N N 33 
566 C25 C26  SING Y N 34 
566 C25 H25  SING N N 35 
566 C26 C27  DOUB Y N 36 
566 C26 H26  SING N N 37 
566 C27 C28  SING Y N 38 
566 C27 H27  SING N N 39 
566 C28 C29  DOUB Y N 40 
566 C28 H28  SING N N 41 
566 C29 N35  SING N N 42 
566 C33 N35  SING N N 43 
566 C33 O37  DOUB N N 44 
566 N35 HN35 SING N N 45 
# 
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 
566 SMILES           ACDLabs              10.04 O=C3N(C1CCCCC1)CC(C(=O)Nc2ccccc2)C3                                                                                                           
566 InChI            InChI                1.02b InChI=1/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1/f/h18H 
566 InChIKey         InChI                1.02b BVUSHGJZBZMDML-XCXMHTFKDE                                                                                                                     
566 SMILES_CANONICAL CACTVS               3.341 O=C1C[C@@H](CN1C2CCCCC2)C(=O)Nc3ccccc3                                                                                                        
566 SMILES           CACTVS               3.341 O=C1C[CH](CN1C2CCCCC2)C(=O)Nc3ccccc3                                                                                                          
566 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3                                                                                                     
566 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC(=O)C2CC(=O)N(C2)C3CCCCC3                                                                                                         
# 
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 
566 "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide  
566 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-1-cyclohexyl-5-oxo-N-phenyl-pyrrolidine-3-carboxamide 
# 
