data_F1H
# 
_chem_comp.id                                    F1H 
_chem_comp.name                                  N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-10 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        292.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F1H 
_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        2ZJH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
F1H C16  C16  C 0 1 Y N N 78.827 36.906 21.458 -5.424 0.078  0.903  C16  F1H 1  
F1H C17  C17  C 0 1 Y N N 78.903 38.173 22.041 -6.157 -1.009 1.339  C17  F1H 2  
F1H C20  C20  C 0 1 Y N N 77.467 37.828 19.679 -4.661 -1.192 -0.978 C20  F1H 3  
F1H C15  C15  C 0 1 Y N N 78.101 36.728 20.277 -4.676 -0.013 -0.256 C15  F1H 4  
F1H C12  C12  C 0 1 N N N 77.089 33.230 19.379 -1.800 2.371  -0.396 C12  F1H 5  
F1H C13  C13  C 0 1 N N N 75.967 32.285 19.816 -0.462 2.338  0.345  C13  F1H 6  
F1H C14  C14  C 0 1 N N N 78.029 35.354 19.634 -3.876 1.172  -0.732 C14  F1H 7  
F1H C10  C10  C 0 1 N N N 75.632 35.145 19.710 -1.781 -0.038 -0.656 C10  F1H 8  
F1H C9   C9   C 0 1 N N N 74.497 34.228 20.172 -0.442 -0.143 0.077  C9   F1H 9  
F1H C7   C7   C 0 1 N N N 70.131 32.610 20.455 6.351  -0.409 0.767  C7   F1H 10 
F1H C5   C5   C 0 1 N N N 71.482 30.753 19.454 3.986  0.395  0.825  C5   F1H 11 
F1H C6   C6   C 0 1 N N N 70.208 31.584 19.333 5.037  -0.335 -0.014 C6   F1H 12 
F1H C3   C3   C 0 1 N N N 72.670 31.516 18.911 2.692  0.468  0.056  C3   F1H 13 
F1H C1   C1   C 0 1 N N N 74.612 32.886 19.458 0.359  1.142  -0.146 C1   F1H 14 
F1H O4   O4   O 0 1 N N N 72.805 31.662 17.701 2.618  -0.016 -1.054 O4   F1H 15 
F1H S8   S8   S 0 1 N N N 68.547 33.472 20.358 7.597  -1.275 -0.227 S8   F1H 16 
F1H N2   N2   N 0 1 N N N 73.523 31.996 19.820 1.617  1.071  0.601  N2   F1H 17 
F1H N11  N11  N 0 1 N N N 76.912 34.515 20.065 -2.529 1.120  -0.150 N11  F1H 18 
F1H C18  C18  C 0 1 Y N N 78.263 39.267 21.448 -6.142 -2.188 0.617  C18  F1H 19 
F1H C19  C19  C 0 1 Y N N 77.539 39.095 20.264 -5.395 -2.279 -0.542 C19  F1H 20 
F1H H16  H16  H 0 1 N N N 79.327 36.067 21.918 -5.439 1.000  1.465  H16  F1H 21 
F1H H17  H17  H 0 1 N N N 79.460 38.309 22.956 -6.741 -0.938 2.245  H17  F1H 22 
F1H H20  H20  H 0 1 N N N 76.918 37.694 18.758 -4.077 -1.263 -1.884 H20  F1H 23 
F1H H12  H12  H 0 1 N N N 78.065 32.797 19.645 -2.393 3.213  -0.038 H12  F1H 24 
F1H H12A H12A H 0 0 N N N 77.053 33.378 18.290 -1.620 2.482  -1.465 H12A F1H 25 
F1H H13  H13  H 0 1 N N N 76.084 31.319 19.302 0.086  3.260  0.150  H13  F1H 26 
F1H H13A H13A H 0 0 N N N 76.021 32.138 20.905 -0.641 2.240  1.416  H13A F1H 27 
F1H H14  H14  H 0 1 N N N 77.932 35.501 18.548 -3.804 1.148  -1.819 H14  F1H 28 
F1H H14A H14A H 0 0 N N N 78.944 34.825 19.940 -4.371 2.092  -0.421 H14A F1H 29 
F1H H10  H10  H 0 1 N N N 75.576 35.288 18.621 -1.602 0.084  -1.724 H10  F1H 30 
F1H H10A H10A H 0 0 N N N 75.546 36.127 20.199 -2.360 -0.946 -0.488 H10A F1H 31 
F1H H9   H9   H 0 1 N N N 74.568 34.074 21.259 -0.621 -0.280 1.144  H9   F1H 32 
F1H H9A  H9A  H 0 1 N N N 73.528 34.691 19.933 0.119  -0.994 -0.310 H9A  F1H 33 
F1H H7   H7   H 0 1 N N N 70.216 32.101 21.427 6.699  0.600  0.988  H7   F1H 34 
F1H H7A  H7A  H 0 1 N N N 70.954 33.333 20.353 6.189  -0.950 1.699  H7A  F1H 35 
F1H H5   H5   H 0 1 N N N 71.659 30.519 20.514 3.824  -0.146 1.757  H5   F1H 36 
F1H H5A  H5A  H 0 1 N N N 71.359 29.828 18.872 4.334  1.404  1.046  H5A  F1H 37 
F1H H6   H6   H 0 1 N N N 69.336 30.917 19.394 5.198  0.206  -0.946 H6   F1H 38 
F1H H6A  H6A  H 0 1 N N N 70.218 32.112 18.368 4.688  -1.344 -0.235 H6A  F1H 39 
F1H H1   H1   H 0 1 N N N 74.540 33.031 18.370 0.572  1.259  -1.209 H1   F1H 40 
F1H HS8  HS8  H 0 1 N N N 68.091 33.679 21.558 8.680  -1.265 0.570  HS8  F1H 41 
F1H HN2  HN2  H 0 1 N N N 73.408 31.735 20.778 1.676  1.459  1.488  HN2  F1H 42 
F1H H18  H18  H 0 1 N N N 78.328 40.244 21.904 -6.715 -3.038 0.959  H18  F1H 43 
F1H H19  H19  H 0 1 N N N 77.039 39.935 19.805 -5.384 -3.200 -1.106 H19  F1H 44 
# 
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 
F1H C16 C17  DOUB Y N 1  
F1H C16 C15  SING Y N 2  
F1H C17 C18  SING N N 3  
F1H C20 C15  DOUB Y N 4  
F1H C20 C19  SING N N 5  
F1H C15 C14  SING Y N 6  
F1H C12 C13  SING Y N 7  
F1H C12 N11  SING N N 8  
F1H C13 C1   SING N N 9  
F1H C14 N11  SING N N 10 
F1H C10 C9   SING N N 11 
F1H C10 N11  SING N N 12 
F1H C9  C1   SING N N 13 
F1H C7  C6   SING N N 14 
F1H C7  S8   SING N N 15 
F1H C5  C6   SING N N 16 
F1H C5  C3   SING N N 17 
F1H C3  O4   DOUB N N 18 
F1H C3  N2   SING N N 19 
F1H C1  N2   SING N N 20 
F1H C18 C19  DOUB N N 21 
F1H C16 H16  SING N N 22 
F1H C17 H17  SING N N 23 
F1H C20 H20  SING N N 24 
F1H C12 H12  SING N N 25 
F1H C12 H12A SING N N 26 
F1H C13 H13  SING N N 27 
F1H C13 H13A SING N N 28 
F1H C14 H14  SING N N 29 
F1H C14 H14A SING N N 30 
F1H C10 H10  SING N N 31 
F1H C10 H10A SING N N 32 
F1H C9  H9   SING N N 33 
F1H C9  H9A  SING N N 34 
F1H C7  H7   SING N N 35 
F1H C7  H7A  SING N N 36 
F1H C5  H5   SING N N 37 
F1H C5  H5A  SING N N 38 
F1H C6  H6   SING N N 39 
F1H C6  H6A  SING N N 40 
F1H C1  H1   SING N N 41 
F1H S8  HS8  SING N N 42 
F1H N2  HN2  SING Y N 43 
F1H C18 H18  SING N N 44 
F1H C19 H19  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 
F1H SMILES           ACDLabs              10.04 O=C(NC2CCN(Cc1ccccc1)CC2)CCCS                                                                                          
F1H InChI            InChI                1.02b InChI=1/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)/f/h17H 
F1H InChIKey         InChI                1.02b XNIXPLIQGKQSIE-HCKMINDGCP                                                                                              
F1H SMILES_CANONICAL CACTVS               3.341 SCCCC(=O)NC1CCN(CC1)Cc2ccccc2                                                                                          
F1H SMILES           CACTVS               3.341 SCCCC(=O)NC1CCN(CC1)Cc2ccccc2                                                                                          
F1H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCS                                                                                        
F1H SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCS                                                                                        
# 
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 
F1H "SYSTEMATIC NAME" ACDLabs              10.04 N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide          
F1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1-(phenylmethyl)piperidin-4-yl]-4-sulfanyl-butanamide 
# 
