data_F1I
# 
_chem_comp.id                                    F1I 
_chem_comp.name                                  N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H28 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-19 
_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                        352.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F1I 
_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        2ZJI 
_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 
F1I C28  C28  C 0 1 N N N 79.809 34.305 16.342 -3.072 3.674  0.865  C28  F1I 1  
F1I C27  C27  C 0 1 N N N 77.752 38.214 21.607 -5.458 -2.655 -1.452 C27  F1I 2  
F1I O25  O25  O 0 1 N N N 78.652 34.949 16.875 -3.053 2.255  1.029  O25  F1I 3  
F1I C16  C16  C 0 1 Y N N 78.829 37.482 19.541 -4.606 -0.600 -0.615 C16  F1I 4  
F1I C17  C17  C 0 1 Y N N 78.922 38.641 18.768 -5.347 0.042  -1.597 C17  F1I 5  
F1I C20  C20  C 0 1 Y N N 78.743 36.154 17.527 -3.807 1.525  0.165  C20  F1I 6  
F1I C15  C15  C 0 1 Y N N 78.729 36.233 18.923 -3.835 0.142  0.267  C15  F1I 7  
F1I C12  C12  C 0 1 N N N 77.258 33.198 19.001 -0.962 -1.745 1.734  C12  F1I 8  
F1I C13  C13  C 0 1 N N N 76.043 32.372 19.419 0.364  -2.165 1.095  C13  F1I 9  
F1I C14  C14  C 0 1 N N N 78.640 34.980 19.785 -3.030 -0.552 1.335  C14  F1I 10 
F1I C10  C10  C 0 1 N N N 76.196 35.250 19.765 -0.934 0.364  0.541  C10  F1I 11 
F1I C9   C9   C 0 1 N N N 74.961 34.469 20.214 0.392  0.007  -0.133 C9   F1I 12 
F1I C7   C7   C 0 1 N N N 69.644 32.227 17.815 7.173  -0.255 -0.936 C7   F1I 13 
F1I C5   C5   C 0 1 N N N 71.396 31.594 19.501 4.806  -0.916 -0.484 C5   F1I 14 
F1I C6   C6   C 0 1 N N N 70.406 32.667 19.059 5.872  0.154  -0.242 C6   F1I 15 
F1I C3   C3   C 0 1 N N N 72.769 31.896 18.946 3.525  -0.513 0.200  C3   F1I 16 
F1I C1   C1   C 0 1 N N N 74.777 33.221 19.353 1.195  -0.917 0.787  C1   F1I 17 
F1I O4   O4   O 0 1 N N N 73.035 31.631 17.781 3.470  0.528  0.820  O4   F1I 18 
F1I S8   S8   S 0 1 N N N 68.082 31.451 18.306 8.437  1.013  -0.649 S8   F1I 19 
F1I N2   N2   N 0 1 N N N 73.634 32.446 19.798 2.440  -1.309 0.122  N2   F1I 20 
F1I N11  N11  N 0 1 N N N 77.331 34.333 19.925 -1.692 -0.864 0.814  N11  F1I 21 
F1I O26  O26  O 0 1 N N N 78.832 37.589 20.911 -4.639 -1.955 -0.514 O26  F1I 22 
F1I C18  C18  C 0 1 Y N N 78.922 38.564 17.379 -5.317 1.420  -1.696 C18  F1I 23 
F1I C19  C19  C 0 1 Y N N 78.830 37.320 16.765 -4.550 2.162  -0.818 C19  F1I 24 
F1I H28  H28  H 0 1 N N N 79.673 34.139 15.263 -2.708 3.930  -0.130 H28  F1I 25 
F1I H28A H28A H 0 0 N N N 80.691 34.941 16.507 -4.092 4.041  0.985  H28A F1I 26 
F1I H28B H28B H 0 0 N N N 79.955 33.338 16.846 -2.430 4.135  1.616  H28B F1I 27 
F1I H27  H27  H 0 1 N N N 78.036 38.375 22.657 -5.113 -2.445 -2.465 H27  F1I 28 
F1I H27A H27A H 0 0 N N N 77.524 39.182 21.137 -5.395 -3.726 -1.262 H27A F1I 29 
F1I H27B H27B H 0 0 N N N 76.864 37.566 21.563 -6.493 -2.328 -1.347 H27B F1I 30 
F1I H17  H17  H 0 1 N N N 78.994 39.604 19.252 -5.947 -0.536 -2.284 H17  F1I 31 
F1I H12  H12  H 0 1 N N N 78.174 32.592 19.064 -1.562 -2.632 1.941  H12  F1I 32 
F1I H12A H12A H 0 0 N N N 77.164 33.541 17.960 -0.764 -1.215 2.665  H12A F1I 33 
F1I H13  H13  H 0 1 N N N 75.938 31.513 18.739 0.913  -2.807 1.785  H13  F1I 34 
F1I H13A H13A H 0 0 N N N 76.186 32.022 20.452 0.167  -2.708 0.171  H13A F1I 35 
F1I H14  H14  H 0 1 N N N 79.314 34.237 19.334 -2.939 0.100  2.203  H14  F1I 36 
F1I H14A H14A H 0 0 N N N 78.895 35.319 20.800 -3.531 -1.476 1.625  H14A F1I 37 
F1I H10  H10  H 0 1 N N N 76.096 35.565 18.716 -0.737 0.885  1.478  H10  F1I 38 
F1I H10A H10A H 0 0 N N N 76.331 36.166 20.359 -1.515 1.009  -0.118 H10A F1I 39 
F1I H9   H9   H 0 1 N N N 75.087 34.167 21.264 0.195  -0.502 -1.077 H9   F1I 40 
F1I H9A  H9A  H 0 1 N N N 74.074 35.111 20.106 0.961  0.917  -0.322 H9A  F1I 41 
F1I H7   H7   H 0 1 N N N 69.435 33.103 17.184 7.516  -1.208 -0.532 H7   F1I 42 
F1I H7A  H7A  H 0 1 N N N 70.251 31.504 17.250 6.997  -0.357 -2.007 H7A  F1I 43 
F1I H5   H5   H 0 1 N N N 71.444 31.575 20.600 4.630  -1.018 -1.555 H5   F1I 44 
F1I H5A  H5A  H 0 1 N N N 71.061 30.616 19.124 5.149  -1.869 -0.080 H5A  F1I 45 
F1I H6   H6   H 0 1 N N N 70.958 33.591 18.832 6.048  0.256  0.829  H6   F1I 46 
F1I H6A  H6A  H 0 1 N N N 69.684 32.836 19.872 5.529  1.107  -0.645 H6A  F1I 47 
F1I H1   H1   H 0 1 N N N 74.592 33.532 18.314 1.426  -0.394 1.716  H1   F1I 48 
F1I HS8  HS8  H 0 1 N N N 68.075 31.265 19.593 9.506  0.529  -1.305 HS8  F1I 49 
F1I HN2  HN2  H 0 1 N N N 73.490 32.320 20.780 2.484  -2.141 -0.373 HN2  F1I 50 
F1I H18  H18  H 0 1 N N N 78.993 39.462 16.783 -5.894 1.918  -2.461 H18  F1I 51 
F1I H19  H19  H 0 1 N N N 78.826 37.255 15.687 -4.529 3.239  -0.898 H19  F1I 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 
F1I C28 O25  SING N N 1  
F1I C27 O26  SING N N 2  
F1I O25 C20  SING N N 3  
F1I C16 C17  DOUB N N 4  
F1I C16 C15  SING N N 5  
F1I C16 O26  SING N N 6  
F1I C17 C18  SING N N 7  
F1I C20 C15  DOUB N N 8  
F1I C20 C19  SING N N 9  
F1I C15 C14  SING Y N 10 
F1I C12 C13  SING Y N 11 
F1I C12 N11  SING N N 12 
F1I C13 C1   SING Y N 13 
F1I C14 N11  SING N N 14 
F1I C10 C9   SING Y N 15 
F1I C10 N11  SING Y N 16 
F1I C9  C1   SING N N 17 
F1I C7  C6   SING N N 18 
F1I C7  S8   SING N N 19 
F1I C5  C6   SING N N 20 
F1I C5  C3   SING N N 21 
F1I C3  O4   DOUB N N 22 
F1I C3  N2   SING N N 23 
F1I C1  N2   SING N N 24 
F1I C18 C19  DOUB N N 25 
F1I C28 H28  SING N N 26 
F1I C28 H28A SING N N 27 
F1I C28 H28B SING N N 28 
F1I C27 H27  SING N N 29 
F1I C27 H27A SING N N 30 
F1I C27 H27B SING N N 31 
F1I C17 H17  SING N N 32 
F1I C12 H12  SING N N 33 
F1I C12 H12A SING N N 34 
F1I C13 H13  SING N N 35 
F1I C13 H13A SING N N 36 
F1I C14 H14  SING N N 37 
F1I C14 H14A SING N N 38 
F1I C10 H10  SING N N 39 
F1I C10 H10A SING N N 40 
F1I C9  H9   SING N N 41 
F1I C9  H9A  SING N N 42 
F1I C7  H7   SING N N 43 
F1I C7  H7A  SING N N 44 
F1I C5  H5   SING N N 45 
F1I C5  H5A  SING N N 46 
F1I C6  H6   SING N N 47 
F1I C6  H6A  SING N N 48 
F1I C1  H1   SING N N 49 
F1I S8  HS8  SING N N 50 
F1I N2  HN2  SING Y N 51 
F1I C18 H18  SING N N 52 
F1I C19 H19  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 
F1I SMILES           ACDLabs              10.04 O=C(NC2CCN(Cc1c(OC)cccc1OC)CC2)CCCS                                                                                                     
F1I InChI            InChI                1.02b InChI=1/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)/f/h19H 
F1I InChIKey         InChI                1.02b MUDVORCZGBAHNA-LILDFLRNCP                                                                                                               
F1I SMILES_CANONICAL CACTVS               3.341 COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS                                                                                                     
F1I SMILES           CACTVS               3.341 COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS                                                                                                     
F1I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC                                                                                                     
F1I SMILES           "OpenEye OEToolkits" 1.5.0 COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC                                                                                                     
# 
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 
F1I "SYSTEMATIC NAME" ACDLabs              10.04 N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide          
F1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl]-4-sulfanyl-butanamide 
# 
