data_F1L
# 
_chem_comp.id                                    F1L 
_chem_comp.name                                  N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H27 Br N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-20 
_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                        431.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F1L 
_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        2ZJL 
_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 
F1L C28  C28  C  0 1 N N N 79.721 41.079 22.553 -5.616 -1.120 -2.885 C28  F1L 1  
F1L C26  C26  C  0 1 N N N 80.086 38.468 18.796 -1.780 -3.222 -1.098 C26  F1L 2  
F1L C24  C24  C  0 1 Y N N 79.130 37.790 20.937 -3.231 -1.600 -0.139 C24  F1L 3  
F1L C23  C23  C  0 1 Y N N 79.390 38.724 21.931 -4.138 -1.026 -1.024 C23  F1L 4  
F1L C22  C22  C  0 1 Y N N 79.551 38.301 23.252 -4.475 0.312  -0.895 C22  F1L 5  
F1L O25  O25  O  0 1 N N N 78.965 38.215 19.640 -2.897 -2.912 -0.263 O25  F1L 6  
F1L C20  C20  C  0 1 Y N N 79.193 36.018 22.580 -3.007 0.502  0.991  C20  F1L 7  
F1L C12  C12  C  0 1 N N N 70.460 33.069 20.711 8.148  0.502  -1.166 C12  F1L 8  
F1L C11  C11  C  0 1 N N N 70.736 32.254 19.455 6.862  0.674  -0.354 C11  F1L 9  
F1L C10  C10  C  0 1 N N N 71.901 31.296 19.684 5.948  -0.531 -0.584 C10  F1L 10 
F1L C8   C8   C  0 1 N N N 73.198 31.924 19.230 4.682  -0.362 0.216  C8   F1L 11 
F1L C4   C4   C  0 1 N N N 77.444 33.637 19.351 0.566  -2.336 1.994  C4   F1L 12 
F1L C5   C5   C  0 1 N N N 76.306 32.683 19.711 1.882  -2.517 1.234  C5   F1L 13 
F1L C6   C6   C  0 1 N N N 75.002 33.462 19.841 2.493  -1.143 0.946  C6   F1L 14 
F1L C2   C2   C  0 1 N N N 76.348 35.458 20.527 0.186  -0.188 0.938  C2   F1L 15 
F1L C1   C1   C  0 1 N N N 75.185 34.539 20.907 1.491  -0.305 0.147  C1   F1L 16 
F1L BR29 BR29 BR 0 0 N N N 79.680 36.396 25.374 -4.371 2.899  0.287  BR29 F1L 17 
F1L C21  C21  C  0 1 Y N N 79.455 36.951 23.578 -3.910 1.074  0.112  C21  F1L 18 
F1L O27  O27  O  0 1 N N N 79.486 40.053 21.589 -4.693 -1.776 -2.014 O27  F1L 19 
F1L C19  C19  C  0 1 Y N N 79.026 36.438 21.257 -2.664 -0.831 0.864  C19  F1L 20 
F1L C18  C18  C  0 1 N N N 78.736 35.422 20.169 -1.681 -1.450 1.824  C18  F1L 21 
F1L N3   N3   N  0 1 N N N 77.547 34.618 20.430 -0.359 -1.529 1.187  N3   F1L 22 
F1L N7   N7   N  0 1 N N N 73.895 32.580 20.165 3.723  -1.308 0.168  N7   F1L 23 
F1L O9   O9   O  0 1 N N N 73.556 31.810 18.064 4.527  0.625  0.903  O9   F1L 24 
F1L S13  S13  S  0 1 N N N 68.911 33.984 20.530 9.231  1.930  -0.893 S13  F1L 25 
F1L H28  H28  H  0 1 N N N 79.781 40.633 23.557 -5.116 -0.293 -3.389 H28  F1L 26 
F1L H28A H28A H  0 0 N N N 80.667 41.590 22.321 -5.983 -1.829 -3.626 H28A F1L 27 
F1L H28B H28B H  0 0 N N N 78.895 41.805 22.524 -6.455 -0.736 -2.303 H28B F1L 28 
F1L H26  H26  H  0 1 N N N 79.751 38.533 17.750 -1.977 -2.873 -2.112 H26  F1L 29 
F1L H26A H26A H  0 0 N N N 80.559 39.417 19.089 -0.888 -2.728 -0.711 H26A F1L 30 
F1L H26B H26B H  0 0 N N N 80.813 37.649 18.897 -1.622 -4.300 -1.109 H26B F1L 31 
F1L H22  H22  H  0 1 N N N 79.751 39.027 24.026 -5.179 0.761  -1.581 H22  F1L 32 
F1L H20  H20  H  0 1 N N N 79.119 34.969 22.827 -2.567 1.100  1.775  H20  F1L 33 
F1L H12  H12  H  0 1 N N N 70.382 32.391 21.574 8.658  -0.408 -0.850 H12  F1L 34 
F1L H12A H12A H  0 0 N N N 71.283 33.782 20.866 7.901  0.430  -2.225 H12A F1L 35 
F1L H11  H11  H  0 1 N N N 69.838 31.674 19.197 7.109  0.745  0.706  H11  F1L 36 
F1L H11A H11A H  0 0 N N N 70.995 32.940 18.635 6.352  1.583  -0.670 H11A F1L 37 
F1L H10  H10  H  0 1 N N N 71.970 31.061 20.757 5.702  -0.603 -1.644 H10  F1L 38 
F1L H10A H10A H  0 0 N N N 71.727 30.378 19.104 6.459  -1.441 -0.268 H10A F1L 39 
F1L H4   H4   H  0 1 N N N 78.388 33.081 19.251 0.121  -3.312 2.188  H4   F1L 40 
F1L H4A  H4A  H  0 1 N N N 77.244 34.135 18.391 0.759  -1.830 2.940  H4A  F1L 41 
F1L H5   H5   H  0 1 N N N 76.201 31.925 18.921 2.574  -3.103 1.839  H5   F1L 42 
F1L H5A  H5A  H  0 1 N N N 76.533 32.191 20.668 1.691  -3.035 0.294  H5A  F1L 43 
F1L H6   H6   H  0 1 N N N 74.757 33.937 18.879 2.720  -0.641 1.886  H6   F1L 44 
F1L H2   H2   H  0 1 N N N 76.147 35.948 19.563 0.381  0.308  1.888  H2   F1L 45 
F1L H2A  H2A  H  0 1 N N N 76.484 36.248 21.281 -0.535 0.396  0.365  H2A  F1L 46 
F1L H1   H1   H  0 1 N N N 74.263 35.133 20.986 1.903  0.689  -0.025 H1   F1L 47 
F1L H1A  H1A  H  0 1 N N N 75.404 34.059 21.872 1.294  -0.789 -0.811 H1A  F1L 48 
F1L H18  H18  H  0 1 N N N 78.583 35.965 19.224 -1.615 -0.837 2.723  H18  F1L 49 
F1L H18A H18A H  0 0 N N N 79.593 34.734 20.127 -2.016 -2.452 2.091  H18A F1L 50 
F1L HN7  HN7  H  0 1 N N N 73.644 32.458 21.125 3.848  -2.097 -0.382 HN7  F1L 51 
F1L HS13 HS13 H  0 0 N N N 68.397 34.204 21.704 10.303 1.647  -1.655 HS13 F1L 52 
# 
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 
F1L C28  O27  SING N N 1  
F1L C26  O25  SING N N 2  
F1L C24  C23  DOUB N N 3  
F1L C24  O25  SING N N 4  
F1L C24  C19  SING N N 5  
F1L C23  C22  SING N N 6  
F1L C23  O27  SING N N 7  
F1L C22  C21  DOUB N N 8  
F1L C20  C21  SING Y N 9  
F1L C20  C19  DOUB N N 10 
F1L C12  C11  SING Y N 11 
F1L C12  S13  SING Y N 12 
F1L C11  C10  SING N N 13 
F1L C10  C8   SING Y N 14 
F1L C8   N7   SING N N 15 
F1L C8   O9   DOUB Y N 16 
F1L C4   C5   SING Y N 17 
F1L C4   N3   SING N N 18 
F1L C5   C6   SING N N 19 
F1L C6   C1   SING N N 20 
F1L C6   N7   SING N N 21 
F1L C2   C1   SING N N 22 
F1L C2   N3   SING N N 23 
F1L BR29 C21  SING N N 24 
F1L C19  C18  SING N N 25 
F1L C18  N3   SING N N 26 
F1L C28  H28  SING N N 27 
F1L C28  H28A SING N N 28 
F1L C28  H28B SING N N 29 
F1L C26  H26  SING N N 30 
F1L C26  H26A SING N N 31 
F1L C26  H26B SING N N 32 
F1L C22  H22  SING N N 33 
F1L C20  H20  SING N N 34 
F1L C12  H12  SING N N 35 
F1L C12  H12A SING N N 36 
F1L C11  H11  SING N N 37 
F1L C11  H11A SING N N 38 
F1L C10  H10  SING N N 39 
F1L C10  H10A SING N N 40 
F1L C4   H4   SING N N 41 
F1L C4   H4A  SING N N 42 
F1L C5   H5   SING N N 43 
F1L C5   H5A  SING N N 44 
F1L C6   H6   SING N N 45 
F1L C2   H2   SING N N 46 
F1L C2   H2A  SING N N 47 
F1L C1   H1   SING N N 48 
F1L C1   H1A  SING N N 49 
F1L C18  H18  SING N N 50 
F1L C18  H18A SING N N 51 
F1L N7   HN7  SING N N 52 
F1L S13  HS13 SING N N 53 
# 
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 
F1L SMILES           ACDLabs              10.04 Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2                                                                                                    
F1L InChI            InChI                1.02b InChI=1/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)/f/h20H 
F1L InChIKey         InChI                1.02b HESMISSJMKCCAV-UYBDAZJACE                                                                                                                    
F1L SMILES_CANONICAL CACTVS               3.341 COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC                                                                                                      
F1L SMILES           CACTVS               3.341 COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC                                                                                                      
F1L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br                                                                                                      
F1L SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br                                                                                                      
# 
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 
F1L "SYSTEMATIC NAME" ACDLabs              10.04 N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide           
F1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1-[(5-bromo-2,3-dimethoxy-phenyl)methyl]piperidin-4-yl]-4-sulfanyl-butanamide 
# 
