data_SBX
# 
_chem_comp.id                                    SBX 
_chem_comp.name                                  "1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H41 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        455.629 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SBX 
_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        1FKH 
_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 
SBX C1   C1   C 0 1 N N N -24.934 27.202 42.806 0.623  0.108  0.003  C1   SBX 1  
SBX C2   C2   C 0 1 N N S -25.849 25.998 42.617 1.695  0.978  0.608  C2   SBX 2  
SBX C3   C3   C 0 1 N N N -25.491 25.272 41.325 3.071  0.441  0.217  C3   SBX 3  
SBX C4   C4   C 0 1 N N N -25.924 26.031 40.082 4.154  1.244  0.942  C4   SBX 4  
SBX C5   C5   C 0 1 N N N -27.435 26.196 40.214 3.983  1.085  2.454  C5   SBX 5  
SBX C6   C6   C 0 1 N N N -27.786 26.993 41.460 2.615  1.634  2.870  C6   SBX 6  
SBX N7   N7   N 0 1 N N N -27.302 26.186 42.585 1.576  0.969  2.072  N7   SBX 7  
SBX O1   O1   O 0 1 N N N -25.556 28.270 43.291 0.238  -0.873 0.593  O1   SBX 8  
SBX O2   O2   O 0 1 N N N -23.745 27.125 42.522 0.097  0.424  -1.189 O2   SBX 9  
SBX C8   C8   C 0 1 N N N -28.055 25.794 43.631 0.536  0.356  2.672  C8   SBX 10 
SBX O3   O3   O 0 1 N N N -27.485 25.304 44.607 -0.557 0.365  2.148  O3   SBX 11 
SBX C9   C9   C 0 1 N N N -29.575 25.816 43.695 0.730  -0.330 3.981  C9   SBX 12 
SBX O4   O4   O 0 1 N N N -30.139 24.821 43.236 1.839  -0.436 4.449  O4   SBX 13 
SBX C10  C10  C 0 1 N N N -30.388 26.908 44.381 -0.456 -0.893 4.720  C10  SBX 14 
SBX C11  C11  C 0 1 N N N -29.540 27.989 45.037 0.014  -1.541 6.023  C11  SBX 15 
SBX C12  C12  C 0 1 N N N -28.897 27.587 46.397 -1.190 -2.112 6.773  C12  SBX 16 
SBX C13  C13  C 0 1 N N N -31.280 26.297 45.414 -1.147 -1.944 3.849  C13  SBX 17 
SBX C14  C14  C 0 1 N N N -31.379 27.552 43.457 -1.440 0.233  5.037  C14  SBX 18 
SBX C15  C15  C 0 1 N N R -24.912 29.576 43.348 -0.935 -0.413 -1.772 C15  SBX 19 
SBX C16  C16  C 0 1 N N N -24.381 29.882 44.740 -0.845 -0.347 -3.298 C16  SBX 20 
SBX C17  C17  C 0 1 N N N -23.010 30.546 44.748 0.529  -0.844 -3.749 C17  SBX 21 
SBX C18  C18  C 0 1 Y N N -22.015 30.205 45.831 0.617  -0.779 -5.252 C18  SBX 22 
SBX C19  C19  C 0 1 Y N N -22.310 30.447 47.101 1.085  0.366  -5.868 C19  SBX 23 
SBX C20  C20  C 0 1 Y N N -21.529 30.009 48.071 1.167  0.426  -7.247 C20  SBX 24 
SBX C21  C21  C 0 1 Y N N -20.439 29.331 47.765 0.780  -0.660 -8.010 C21  SBX 25 
SBX C22  C22  C 0 1 Y N N -20.132 29.103 46.502 0.313  -1.806 -7.394 C22  SBX 26 
SBX C23  C23  C 0 1 Y N N -20.917 29.541 45.537 0.236  -1.867 -6.015 C23  SBX 27 
SBX C24  C24  C 0 1 N N N -25.919 30.634 42.967 -2.310 0.083  -1.320 C24  SBX 28 
SBX C25  C25  C 0 1 N N N -26.171 30.815 41.487 -2.400 0.017  0.205  C25  SBX 29 
SBX C26  C26  C 0 1 N N N -26.924 32.103 41.352 -3.775 0.514  0.657  C26  SBX 30 
SBX C27  C27  C 0 1 N N N -28.230 32.054 42.133 -3.972 1.960  0.196  C27  SBX 31 
SBX C28  C28  C 0 1 N N N -28.019 31.807 43.612 -3.881 2.025  -1.329 C28  SBX 32 
SBX C29  C29  C 0 1 N N N -27.215 30.518 43.758 -2.507 1.529  -1.781 C29  SBX 33 
SBX H2   H2   H 0 1 N N N -25.651 25.438 43.560 1.585  2.000  0.244  H2   SBX 34 
SBX H31  1H3  H 0 1 N N N -24.402 25.035 41.288 3.208  0.536  -0.859 H31  SBX 35 
SBX H32  2H3  H 0 1 N N N -25.901 24.235 41.322 3.144  -0.607 0.503  H32  SBX 36 
SBX H41  1H4  H 0 1 N N N -25.379 26.991 39.930 4.065  2.297  0.675  H41  SBX 37 
SBX H42  2H4  H 0 1 N N N -25.606 25.548 39.128 5.137  0.877  0.647  H42  SBX 38 
SBX H51  1H5  H 0 1 N N N -27.882 26.646 39.297 4.769  1.638  2.969  H51  SBX 39 
SBX H52  2H5  H 0 1 N N N -27.960 25.212 40.192 4.047  0.030  2.719  H52  SBX 40 
SBX H61  1H6  H 0 1 N N N -27.391 28.035 41.452 2.582  2.709  2.689  H61  SBX 41 
SBX H62  2H6  H 0 1 N N N -28.865 27.262 41.531 2.447  1.435  3.928  H62  SBX 42 
SBX H111 1H11 H 0 0 N N N -28.754 28.343 44.329 0.507  -0.792 6.644  H111 SBX 43 
SBX H112 2H11 H 0 0 N N N -30.133 28.925 45.154 0.716  -2.344 5.797  H112 SBX 44 
SBX H121 1H12 H 0 0 N N N -28.276 28.378 46.877 -0.854 -2.574 7.702  H121 SBX 45 
SBX H122 2H12 H 0 0 N N N -29.682 27.232 47.104 -1.891 -1.309 6.999  H122 SBX 46 
SBX H123 3H12 H 0 0 N N N -28.303 26.650 46.280 -1.682 -2.861 6.153  H123 SBX 47 
SBX H131 1H13 H 0 0 N N N -31.874 27.095 45.915 -0.446 -2.747 3.623  H131 SBX 48 
SBX H132 2H13 H 0 0 N N N -31.927 25.495 44.988 -2.005 -2.351 4.383  H132 SBX 49 
SBX H133 3H13 H 0 0 N N N -30.712 25.674 46.144 -1.483 -1.483 2.920  H133 SBX 50 
SBX H141 1H14 H 0 0 N N N -31.973 28.350 43.958 -0.948 0.982  5.657  H141 SBX 51 
SBX H142 2H14 H 0 0 N N N -30.878 27.940 42.539 -1.776 0.694  4.108  H142 SBX 52 
SBX H143 3H14 H 0 0 N N N -32.044 26.790 42.988 -2.299 -0.173 5.571  H143 SBX 53 
SBX H15  H15  H 0 1 N N N -25.182 29.465 42.271 -0.795 -1.443 -1.444 H15  SBX 54 
SBX H161 1H16 H 0 0 N N N -25.115 30.494 45.313 -1.621 -0.976 -3.735 H161 SBX 55 
SBX H162 2H16 H 0 0 N N N -24.373 28.960 45.367 -0.985 0.682  -3.626 H162 SBX 56 
SBX H171 1H17 H 0 0 N N N -22.527 30.372 43.757 1.304  -0.215 -3.312 H171 SBX 57 
SBX H172 2H17 H 0 0 N N N -23.153 31.651 44.735 0.669  -1.874 -3.421 H172 SBX 58 
SBX H19  H19  H 0 1 N N N -23.217 31.020 47.354 1.387  1.215  -5.272 H19  SBX 59 
SBX H20  H20  H 0 1 N N N -21.784 30.207 49.125 1.532  1.321  -7.728 H20  SBX 60 
SBX H21  H21  H 0 1 N N N -19.782 28.953 48.567 0.843  -0.613 -9.087 H21  SBX 61 
SBX H22  H22  H 0 1 N N N -19.214 28.543 46.251 0.011  -2.654 -7.990 H22  SBX 62 
SBX H23  H23  H 0 1 N N N -20.654 29.351 44.482 -0.128 -2.762 -5.534 H23  SBX 63 
SBX H24  H24  H 0 1 N N N -25.413 31.581 43.265 -3.086 -0.545 -1.757 H24  SBX 64 
SBX H251 1H25 H 0 0 N N N -25.243 30.774 40.869 -2.260 -1.012 0.533  H251 SBX 65 
SBX H252 2H25 H 0 0 N N N -26.685 29.946 41.013 -1.625 0.646  0.642  H252 SBX 66 
SBX H261 1H26 H 0 0 N N N -26.299 32.977 41.648 -4.550 -0.114 0.219  H261 SBX 67 
SBX H262 2H26 H 0 0 N N N -27.093 32.370 40.283 -3.839 0.467  1.744  H262 SBX 68 
SBX H271 1H27 H 0 0 N N N -28.831 32.977 41.963 -4.951 2.313  0.518  H271 SBX 69 
SBX H272 2H27 H 0 0 N N N -28.928 31.301 41.697 -3.196 2.589  0.633  H272 SBX 70 
SBX H281 1H28 H 0 0 N N N -27.547 32.672 44.132 -4.657 1.396  -1.766 H281 SBX 71 
SBX H282 2H28 H 0 0 N N N -28.973 31.790 44.188 -4.021 3.055  -1.657 H282 SBX 72 
SBX H291 1H29 H 0 0 N N N -27.806 29.618 43.468 -1.731 2.158  -1.343 H291 SBX 73 
SBX H292 2H29 H 0 0 N N N -27.034 30.253 44.825 -2.442 1.576  -2.868 H292 SBX 74 
# 
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 
SBX C1  C2   SING N N 1  
SBX C1  O1   DOUB N N 2  
SBX C1  O2   SING N N 3  
SBX C2  C3   SING N N 4  
SBX C2  N7   SING N N 5  
SBX C2  H2   SING N N 6  
SBX C3  C4   SING N N 7  
SBX C3  H31  SING N N 8  
SBX C3  H32  SING N N 9  
SBX C4  C5   SING N N 10 
SBX C4  H41  SING N N 11 
SBX C4  H42  SING N N 12 
SBX C5  C6   SING N N 13 
SBX C5  H51  SING N N 14 
SBX C5  H52  SING N N 15 
SBX C6  N7   SING N N 16 
SBX C6  H61  SING N N 17 
SBX C6  H62  SING N N 18 
SBX N7  C8   SING N N 19 
SBX O2  C15  SING N N 20 
SBX C8  O3   DOUB N N 21 
SBX C8  C9   SING N N 22 
SBX C9  O4   DOUB N N 23 
SBX C9  C10  SING N N 24 
SBX C10 C11  SING N N 25 
SBX C10 C13  SING N N 26 
SBX C10 C14  SING N N 27 
SBX C11 C12  SING N N 28 
SBX C11 H111 SING N N 29 
SBX C11 H112 SING N N 30 
SBX C12 H121 SING N N 31 
SBX C12 H122 SING N N 32 
SBX C12 H123 SING N N 33 
SBX C13 H131 SING N N 34 
SBX C13 H132 SING N N 35 
SBX C13 H133 SING N N 36 
SBX C14 H141 SING N N 37 
SBX C14 H142 SING N N 38 
SBX C14 H143 SING N N 39 
SBX C15 C16  SING N N 40 
SBX C15 C24  SING N N 41 
SBX C15 H15  SING N N 42 
SBX C16 C17  SING N N 43 
SBX C16 H161 SING N N 44 
SBX C16 H162 SING N N 45 
SBX C17 C18  SING N N 46 
SBX C17 H171 SING N N 47 
SBX C17 H172 SING N N 48 
SBX C18 C19  DOUB Y N 49 
SBX C18 C23  SING Y N 50 
SBX C19 C20  SING Y N 51 
SBX C19 H19  SING N N 52 
SBX C20 C21  DOUB Y N 53 
SBX C20 H20  SING N N 54 
SBX C21 C22  SING Y N 55 
SBX C21 H21  SING N N 56 
SBX C22 C23  DOUB Y N 57 
SBX C22 H22  SING N N 58 
SBX C23 H23  SING N N 59 
SBX C24 C25  SING N N 60 
SBX C24 C29  SING N N 61 
SBX C24 H24  SING N N 62 
SBX C25 C26  SING N N 63 
SBX C25 H251 SING N N 64 
SBX C25 H252 SING N N 65 
SBX C26 C27  SING N N 66 
SBX C26 H261 SING N N 67 
SBX C26 H262 SING N N 68 
SBX C27 C28  SING N N 69 
SBX C27 H271 SING N N 70 
SBX C27 H272 SING N N 71 
SBX C28 C29  SING N N 72 
SBX C28 H281 SING N N 73 
SBX C28 H282 SING N N 74 
SBX C29 H291 SING N N 75 
SBX C29 H292 SING N N 76 
# 
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 
SBX SMILES           ACDLabs              10.04 O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(CCc1ccccc1)C2CCCCC2)CCCC3                                                                                                                        
SBX InChI            InChI                1.02b InChI=1/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24?/m0/s1 
SBX InChIKey         InChI                1.02b PANCOFAQARSQHI-UXMRNZNEBQ                                                                                                                                                       
SBX SMILES_CANONICAL CACTVS               3.341 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)C3CCCCC3                                                                                                                  
SBX SMILES           CACTVS               3.341 CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)C3CCCCC3                                                                                                                    
SBX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)C3CCCCC3                                                                                                                      
SBX SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)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 
SBX "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-1-cyclohexyl-3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate" 
SBX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-cyclohexyl-3-phenyl-propyl) (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate"  
# 
