data_SB3
# 
_chem_comp.id                                    SB3 
_chem_comp.name                                  "1,3-DIPHENYL-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 H35 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                        449.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SB3 
_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        1FKG 
_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 
SB3 C1   C1   C 0 1 N N N -24.969 27.348 4.271  -0.903 0.247  -0.023 C1   SB3 1  
SB3 C2   C2   C 0 1 N N S -25.748 26.054 3.961  -2.081 -0.446 0.609  C2   SB3 2  
SB3 C3   C3   C 0 1 N N N -25.387 25.423 2.620  -3.341 0.392  0.401  C3   SB3 3  
SB3 C4   C4   C 0 1 N N N -25.789 26.216 1.383  -4.507 -0.245 1.160  C4   SB3 4  
SB3 C5   C5   C 0 1 N N N -27.297 26.370 1.388  -4.188 -0.278 2.656  C5   SB3 5  
SB3 C6   C6   C 0 1 N N N -27.657 26.983 2.743  -2.936 -1.130 2.888  C6   SB3 6  
SB3 N7   N7   N 0 1 N N N -27.202 26.128 3.884  -1.847 -0.609 2.050  N7   SB3 7  
SB3 O1   O1   O 0 1 N N N -25.677 28.336 4.779  -0.471 1.267  0.459  O1   SB3 8  
SB3 O2   O2   O 0 1 N N N -23.806 27.477 3.993  -0.332 -0.268 -1.123 O2   SB3 9  
SB3 C8   C8   C 0 1 N N N -27.948 25.896 4.987  -0.658 -0.282 2.594  C8   SB3 10 
SB3 O3   O3   O 0 1 N N N -27.389 25.426 5.980  0.345  -0.298 1.912  O3   SB3 11 
SB3 C9   C9   C 0 1 N N N -29.478 26.097 5.056  -0.576 0.100  4.033  C9   SB3 12 
SB3 O4   O4   O 0 1 N N N -30.203 25.286 4.468  -1.587 0.233  4.680  O4   SB3 13 
SB3 C10  C10  C 0 1 N N N -30.113 27.193 5.925  0.766  0.320  4.679  C10  SB3 14 
SB3 C11  C11  C 0 1 N N N -29.618 28.564 5.501  0.570  0.701  6.147  C11  SB3 15 
SB3 C12  C12  C 0 1 N N N -30.112 29.007 4.107  1.934  0.924  6.803  C12  SB3 16 
SB3 C13  C13  C 0 1 N N N -29.751 27.054 7.448  1.502  1.449  3.954  C13  SB3 17 
SB3 C14  C14  C 0 1 N N N -31.654 27.208 5.816  1.591  -0.964 4.590  C14  SB3 18 
SB3 C15  C15  C 0 1 N N R -25.134 29.656 4.960  0.803  0.400  -1.733 C15  SB3 19 
SB3 C16  C16  C 0 1 N N N -24.594 29.724 6.392  0.803  0.133  -3.239 C16  SB3 20 
SB3 C17  C17  C 0 1 N N N -23.713 30.914 6.767  -0.492 0.669  -3.852 C17  SB3 21 
SB3 C18  C18  C 0 1 Y N N -22.524 30.557 7.639  -0.492 0.407  -5.336 C18  SB3 22 
SB3 C19  C19  C 0 1 Y N N -22.626 30.613 8.956  -1.018 -0.772 -5.829 C19  SB3 23 
SB3 C20  C20  C 0 1 Y N N -21.702 30.069 9.721  -1.018 -1.012 -7.190 C20  SB3 24 
SB3 C21  C21  C 0 1 Y N N -20.652 29.465 9.179  -0.492 -0.074 -8.058 C21  SB3 25 
SB3 C22  C22  C 0 1 Y N N -20.531 29.419 7.866  0.032  1.105  -7.565 C22  SB3 26 
SB3 C23  C23  C 0 1 Y N N -21.466 29.972 7.102  0.028  1.348  -6.204 C23  SB3 27 
SB3 C24  C24  C 0 1 Y N N -26.281 30.654 4.678  2.080  -0.127 -1.129 C24  SB3 28 
SB3 C25  C25  C 0 1 Y N N -26.453 31.088 3.427  2.139  -1.427 -0.665 C25  SB3 29 
SB3 C26  C26  C 0 1 Y N N -27.379 31.984 3.136  3.310  -1.911 -0.112 C26  SB3 30 
SB3 C27  C27  C 0 1 Y N N -28.156 32.459 4.098  4.421  -1.094 -0.023 C27  SB3 31 
SB3 C28  C28  C 0 1 Y N N -28.005 32.038 5.348  4.362  0.206  -0.488 C28  SB3 32 
SB3 C29  C29  C 0 1 Y N N -27.075 31.138 5.643  3.193  0.688  -1.045 C29  SB3 33 
SB3 H2   H2   H 0 1 N N N -25.434 25.469 4.857  -2.216 -1.426 0.153  H2   SB3 34 
SB3 H31  1H3  H 0 1 N N N -24.295 25.198 2.588  -3.579 0.437  -0.660 H31  SB3 35 
SB3 H32  2H3  H 0 1 N N N -25.805 24.391 2.561  -3.170 1.400  0.779  H32  SB3 36 
SB3 H41  1H4  H 0 1 N N N -25.257 27.193 1.307  -4.662 -1.262 0.799  H41  SB3 37 
SB3 H42  2H4  H 0 1 N N N -25.406 25.762 0.438  -5.412 0.339  0.994  H42  SB3 38 
SB3 H51  1H5  H 0 1 N N N -27.686 26.951 0.520  -5.028 -0.712 3.198  H51  SB3 39 
SB3 H52  2H5  H 0 1 N N N -27.840 25.421 1.171  -4.009 0.735  3.012  H52  SB3 40 
SB3 H61  1H6  H 0 1 N N N -27.263 28.022 2.834  -3.142 -2.165 2.617  H61  SB3 41 
SB3 H62  2H6  H 0 1 N N N -28.748 27.201 2.811  -2.646 -1.076 3.938  H62  SB3 42 
SB3 H111 1H11 H 0 0 N N N -29.877 29.328 6.269  0.046  -0.103 6.664  H111 SB3 43 
SB3 H112 2H11 H 0 0 N N N -28.505 28.612 5.555  -0.017 1.616  6.210  H112 SB3 44 
SB3 H121 1H12 H 0 0 N N N -29.748 30.014 3.795  1.794  1.195  7.850  H121 SB3 45 
SB3 H122 2H12 H 0 0 N N N -29.852 28.242 3.338  2.522  0.009  6.741  H122 SB3 46 
SB3 H123 3H12 H 0 0 N N N -31.224 28.958 4.052  2.458  1.729  6.287  H123 SB3 47 
SB3 H131 1H13 H 0 0 N N N -30.211 27.849 8.078  0.914  2.365  4.016  H131 SB3 48 
SB3 H132 2H13 H 0 0 N N N -30.015 26.040 7.829  2.473  1.609  4.421  H132 SB3 49 
SB3 H133 3H13 H 0 0 N N N -28.646 27.020 7.593  1.642  1.179  2.907  H133 SB3 50 
SB3 H141 1H14 H 0 0 N N N -32.114 28.003 6.446  1.068  -1.768 5.107  H141 SB3 51 
SB3 H142 2H14 H 0 0 N N N -31.981 27.295 4.753  1.732  -1.235 3.544  H142 SB3 52 
SB3 H143 3H14 H 0 0 N N N -32.084 26.206 6.052  2.563  -0.805 5.058  H143 SB3 53 
SB3 H15  H15  H 0 1 N N N -25.390 29.941 3.913  0.733  1.473  -1.553 H15  SB3 54 
SB3 H161 1H16 H 0 0 N N N -25.446 29.658 7.108  1.656  0.635  -3.697 H161 SB3 55 
SB3 H162 2H16 H 0 0 N N N -24.050 28.778 6.623  0.874  -0.938 -3.419 H162 SB3 56 
SB3 H171 1H17 H 0 0 N N N -23.377 31.454 5.851  -1.344 0.167  -3.394 H171 SB3 57 
SB3 H172 2H17 H 0 0 N N N -24.322 31.714 7.247  -0.562 1.742  -3.672 H172 SB3 58 
SB3 H19  H19  H 0 1 N N N -23.489 31.118 9.420  -1.428 -1.505 -5.151 H19  SB3 59 
SB3 H20  H20  H 0 1 N N N -21.807 30.119 10.817 -1.428 -1.934 -7.576 H20  SB3 60 
SB3 H21  H21  H 0 1 N N N -19.881 29.002 9.818  -0.492 -0.262 -9.122 H21  SB3 61 
SB3 H22  H22  H 0 1 N N N -19.656 28.923 7.411  0.443  1.839  -8.243 H22  SB3 62 
SB3 H23  H23  H 0 1 N N N -21.362 29.945 6.004  0.438  2.269  -5.818 H23  SB3 63 
SB3 H25  H25  H 0 1 N N N -25.815 30.697 2.615  1.271  -2.066 -0.735 H25  SB3 64 
SB3 H26  H26  H 0 1 N N N -27.502 32.333 2.097  3.356  -2.927 0.250  H26  SB3 65 
SB3 H27  H27  H 0 1 N N N -28.930 33.206 3.857  5.336  -1.472 0.409  H27  SB3 66 
SB3 H28  H28  H 0 1 N N N -28.654 32.437 6.144  5.230  0.844  -0.418 H28  SB3 67 
SB3 H29  H29  H 0 1 N N N -26.962 30.794 6.684  3.146  1.704  -1.408 H29  SB3 68 
# 
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 
SB3 C1  C2   SING N N 1  
SB3 C1  O1   DOUB N N 2  
SB3 C1  O2   SING N N 3  
SB3 C2  C3   SING N N 4  
SB3 C2  N7   SING N N 5  
SB3 C2  H2   SING N N 6  
SB3 C3  C4   SING N N 7  
SB3 C3  H31  SING N N 8  
SB3 C3  H32  SING N N 9  
SB3 C4  C5   SING N N 10 
SB3 C4  H41  SING N N 11 
SB3 C4  H42  SING N N 12 
SB3 C5  C6   SING N N 13 
SB3 C5  H51  SING N N 14 
SB3 C5  H52  SING N N 15 
SB3 C6  N7   SING N N 16 
SB3 C6  H61  SING N N 17 
SB3 C6  H62  SING N N 18 
SB3 N7  C8   SING N N 19 
SB3 O2  C15  SING N N 20 
SB3 C8  O3   DOUB N N 21 
SB3 C8  C9   SING N N 22 
SB3 C9  O4   DOUB N N 23 
SB3 C9  C10  SING N N 24 
SB3 C10 C11  SING N N 25 
SB3 C10 C13  SING N N 26 
SB3 C10 C14  SING N N 27 
SB3 C11 C12  SING N N 28 
SB3 C11 H111 SING N N 29 
SB3 C11 H112 SING N N 30 
SB3 C12 H121 SING N N 31 
SB3 C12 H122 SING N N 32 
SB3 C12 H123 SING N N 33 
SB3 C13 H131 SING N N 34 
SB3 C13 H132 SING N N 35 
SB3 C13 H133 SING N N 36 
SB3 C14 H141 SING N N 37 
SB3 C14 H142 SING N N 38 
SB3 C14 H143 SING N N 39 
SB3 C15 C16  SING N N 40 
SB3 C15 C24  SING N N 41 
SB3 C15 H15  SING N N 42 
SB3 C16 C17  SING N N 43 
SB3 C16 H161 SING N N 44 
SB3 C16 H162 SING N N 45 
SB3 C17 C18  SING N N 46 
SB3 C17 H171 SING N N 47 
SB3 C17 H172 SING N N 48 
SB3 C18 C19  DOUB Y N 49 
SB3 C18 C23  SING Y N 50 
SB3 C19 C20  SING Y N 51 
SB3 C19 H19  SING N N 52 
SB3 C20 C21  DOUB Y N 53 
SB3 C20 H20  SING N N 54 
SB3 C21 C22  SING Y N 55 
SB3 C21 H21  SING N N 56 
SB3 C22 C23  DOUB Y N 57 
SB3 C22 H22  SING N N 58 
SB3 C23 H23  SING N N 59 
SB3 C24 C25  DOUB Y N 60 
SB3 C24 C29  SING Y N 61 
SB3 C25 C26  SING Y N 62 
SB3 C25 H25  SING N N 63 
SB3 C26 C27  DOUB Y N 64 
SB3 C26 H26  SING N N 65 
SB3 C27 C28  SING Y N 66 
SB3 C27 H27  SING N N 67 
SB3 C28 C29  DOUB Y N 68 
SB3 C28 H28  SING N N 69 
SB3 C29 H29  SING N N 70 
# 
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 
SB3 SMILES           ACDLabs              10.04 O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CCc2ccccc2)CCCC3                                                                                                                      
SB3 InChI            InChI                1.02b InChI=1/C28H35NO4/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/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1 
SB3 InChIKey         InChI                1.02b WQTIHJORCCUQBO-BJKOFHAPBS                                                                                                                                                     
SB3 SMILES_CANONICAL CACTVS               3.341 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3                                                                                                                
SB3 SMILES           CACTVS               3.341 CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)c3ccccc3                                                                                                                  
SB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)c3ccccc3                                                                                                                    
SB3 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 
SB3 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate" 
SB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate"     
# 
