data_FTI
# 
_chem_comp.id                                    FTI 
_chem_comp.name                                  1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-13 
_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                        457.526 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FTI 
_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        1N9A 
_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 
FTI C1   C1   C 0 1 N N N 48.524 51.515 -2.638 0.863  -2.252 -1.416 C1   FTI 1  
FTI C2   C2   C 0 1 N N N 48.148 50.216 -1.938 1.026  -1.119 -0.401 C2   FTI 2  
FTI N1   N1   N 0 1 N N N 48.839 49.940 -0.597 -0.127 -0.214 -0.536 N1   FTI 3  
FTI C3   C3   C 0 1 N N N 49.684 50.951 0.050  -0.299 0.477  -1.822 C3   FTI 4  
FTI C4   C4   C 0 1 N N N 50.294 51.945 -0.914 -0.054 -0.488 -2.943 C4   FTI 5  
FTI C5   C5   C 0 1 Y N N 51.549 52.559 -0.483 -0.416 -0.084 -4.306 C5   FTI 6  
FTI C6   C6   C 0 1 Y N N 52.771 51.879 -0.545 0.549  0.604  -5.162 C6   FTI 7  
FTI C7   C7   C 0 1 Y N N 54.028 52.521 -0.107 0.160  0.972  -6.474 C7   FTI 8  
FTI C8   C8   C 0 1 Y N N 53.992 53.813 0.369  -1.140 0.678  -6.916 C8   FTI 9  
FTI C9   C9   C 0 1 Y N N 52.731 54.504 0.457  -2.025 0.041  -6.100 C9   FTI 10 
FTI C10  C10  C 0 1 Y N N 51.490 53.925 0.042  -1.687 -0.342 -4.811 C10  FTI 11 
FTI C11  C11  C 0 1 Y N N 55.274 51.846 -0.190 1.084  1.628  -7.305 C11  FTI 12 
FTI C12  C12  C 0 1 N N N 48.600 48.826 0.163  -0.995 -0.032 0.477  C12  FTI 13 
FTI C13  C13  C 0 1 Y N N 52.809 50.513 -1.030 1.846  0.889  -4.720 C13  FTI 14 
FTI C14  C14  C 0 1 Y N N 55.279 50.517 -0.658 2.336  1.895  -6.841 C14  FTI 15 
FTI C15  C15  C 0 1 Y N N 54.053 49.862 -1.083 2.717  1.527  -5.553 C15  FTI 16 
FTI C16  C16  C 0 1 N N N 51.241 46.156 0.501  -0.797 1.592  3.847  C16  FTI 17 
FTI N2   N2   N 0 1 Y N N 50.704 46.035 -3.126 -3.781 -0.379 3.831  N2   FTI 18 
FTI C17  C17  C 0 1 Y N N 51.421 45.886 -2.005 -3.069 0.613  4.289  C17  FTI 19 
FTI N3   N3   N 0 1 Y N N 50.783 46.316 -0.888 -1.887 0.637  3.636  N3   FTI 20 
FTI C18  C18  C 0 1 Y N N 49.455 46.832 -1.349 -1.901 -0.394 2.736  C18  FTI 21 
FTI C19  C19  C 0 1 Y N N 49.432 46.651 -2.694 -3.087 -1.016 2.875  C19  FTI 22 
FTI C20  C20  C 0 1 N N N 48.312 47.409 -0.519 -0.799 -0.765 1.779  C20  FTI 23 
FTI C21  C21  C 0 1 Y N N 51.535 48.128 1.996  1.210  0.270  4.541  C21  FTI 24 
FTI C22  C22  C 0 1 Y N N 52.097 47.196 1.107  0.137  1.063  4.905  C22  FTI 25 
FTI C23  C23  C 0 1 Y N N 53.455 47.210 0.843  -0.079 1.378  6.234  C23  FTI 26 
FTI C24  C24  C 0 1 Y N N 54.312 48.158 1.481  0.768  0.893  7.208  C24  FTI 27 
FTI C25  C25  C 0 1 Y N N 53.764 49.120 2.370  1.853  0.091  6.848  C25  FTI 28 
FTI C26  C26  C 0 1 Y N N 52.354 49.110 2.647  2.069  -0.217 5.504  C26  FTI 29 
FTI C27  C27  C 0 1 N N N 54.613 50.110 2.970  2.741  -0.411 7.853  C27  FTI 30 
FTI N4   N4   N 0 1 N N N 55.266 50.951 3.418  3.445  -0.810 8.651  N4   FTI 31 
FTI C28  C28  C 0 1 N N N 49.742 52.208 -2.170 0.475  -1.702 -2.757 C28  FTI 32 
FTI O1   O1   O 0 1 N N N 48.563 48.869 1.403  -1.938 0.718  0.341  O1   FTI 33 
FTI C29  C29  C 0 1 N N N 50.329 53.124 -3.116 0.684  -2.528 -3.908 C29  FTI 34 
FTI N5   N5   N 0 1 N N N 50.778 53.970 -3.757 0.850  -3.182 -4.822 N5   FTI 35 
FTI HC1A 1HC1 H 0 0 N N N 47.660 52.219 -2.601 1.805  -2.793 -1.507 HC1A FTI 36 
FTI HC12 2HC1 H 0 0 N N N 48.599 51.336 -3.736 0.089  -2.937 -1.070 HC12 FTI 37 
FTI HC2A 1HC2 H 0 0 N N N 48.311 49.356 -2.629 1.948  -0.573 -0.604 HC2A FTI 38 
FTI HC22 2HC2 H 0 0 N N N 47.042 50.165 -1.808 1.056  -1.529 0.607  HC22 FTI 39 
FTI HC31 1HC3 H 0 0 N N N 50.476 50.465 0.666  -1.313 0.869  -1.894 HC31 FTI 40 
FTI HC32 2HC3 H 0 0 N N N 49.119 51.479 0.853  0.415  1.297  -1.885 HC32 FTI 41 
FTI HC8  HC8  H 0 1 N N N 54.945 54.280 0.671  -1.441 0.961  -7.914 HC8  FTI 42 
FTI HC9  HC9  H 0 1 N N N 52.715 55.529 0.863  -3.018 -0.171 -6.468 HC9  FTI 43 
FTI HC10 HC10 H 0 0 N N N 50.549 54.495 0.122  -2.416 -0.846 -4.194 HC10 FTI 44 
FTI HC11 HC11 H 0 0 N N N 56.215 52.342 0.102  0.803  1.918  -8.307 HC11 FTI 45 
FTI HC13 HC13 H 0 0 N N N 51.902 49.975 -1.355 2.154  0.608  -3.724 HC13 FTI 46 
FTI HC14 HC14 H 0 0 N N N 56.246 49.988 -0.692 3.044  2.399  -7.482 HC14 FTI 47 
FTI HC15 HC15 H 0 0 N N N 54.067 48.826 -1.462 3.716  1.750  -5.209 HC15 FTI 48 
FTI H161 1H16 H 0 0 N N N 51.756 45.171 0.595  -0.249 1.729  2.914  H161 FTI 49 
FTI H162 2H16 H 0 0 N N N 50.351 46.002 1.154  -1.208 2.548  4.171  H162 FTI 50 
FTI HC17 HC17 H 0 0 N N N 52.435 45.453 -2.002 -3.374 1.301  5.064  HC17 FTI 51 
FTI HC19 HC19 H 0 0 N N N 48.563 46.943 -3.307 -3.422 -1.877 2.316  HC19 FTI 52 
FTI H201 1H20 H 0 0 N N N 47.384 47.464 -1.135 -0.822 -1.840 1.597  H201 FTI 53 
FTI H202 2H20 H 0 0 N N N 47.993 46.672 0.254  0.164  -0.490 2.209  H202 FTI 54 
FTI HC21 HC21 H 0 0 N N N 50.449 48.089 2.183  1.376  0.031  3.500  HC21 FTI 55 
FTI HC23 HC23 H 0 0 N N N 53.852 46.470 0.128  -0.919 1.998  6.511  HC23 FTI 56 
FTI HC24 HC24 H 0 0 N N N 55.398 48.147 1.287  0.596  1.136  8.246  HC24 FTI 57 
FTI HC26 HC26 H 0 0 N N N 51.910 49.840 3.344  2.906  -0.837 5.218  HC26 FTI 58 
# 
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 
FTI C1  C2   SING N N 1  
FTI C1  C28  SING N N 2  
FTI C1  HC1A SING N N 3  
FTI C1  HC12 SING N N 4  
FTI C2  N1   SING N N 5  
FTI C2  HC2A SING N N 6  
FTI C2  HC22 SING N N 7  
FTI N1  C3   SING N N 8  
FTI N1  C12  SING N N 9  
FTI C3  C4   SING N N 10 
FTI C3  HC31 SING N N 11 
FTI C3  HC32 SING N N 12 
FTI C4  C5   SING N N 13 
FTI C4  C28  DOUB N N 14 
FTI C5  C6   DOUB Y N 15 
FTI C5  C10  SING Y N 16 
FTI C6  C7   SING Y N 17 
FTI C6  C13  SING Y N 18 
FTI C7  C8   DOUB Y N 19 
FTI C7  C11  SING Y N 20 
FTI C8  C9   SING Y N 21 
FTI C8  HC8  SING N N 22 
FTI C9  C10  DOUB Y N 23 
FTI C9  HC9  SING N N 24 
FTI C10 HC10 SING N N 25 
FTI C11 C14  DOUB Y N 26 
FTI C11 HC11 SING N N 27 
FTI C12 C20  SING N N 28 
FTI C12 O1   DOUB N N 29 
FTI C13 C15  DOUB Y N 30 
FTI C13 HC13 SING N N 31 
FTI C14 C15  SING Y N 32 
FTI C14 HC14 SING N N 33 
FTI C15 HC15 SING N N 34 
FTI C16 N3   SING N N 35 
FTI C16 C22  SING N N 36 
FTI C16 H161 SING N N 37 
FTI C16 H162 SING N N 38 
FTI N2  C17  DOUB Y N 39 
FTI N2  C19  SING Y N 40 
FTI C17 N3   SING Y N 41 
FTI C17 HC17 SING N N 42 
FTI N3  C18  SING Y N 43 
FTI C18 C19  DOUB Y N 44 
FTI C18 C20  SING N N 45 
FTI C19 HC19 SING N N 46 
FTI C20 H201 SING N N 47 
FTI C20 H202 SING N N 48 
FTI C21 C22  DOUB Y N 49 
FTI C21 C26  SING Y N 50 
FTI C21 HC21 SING N N 51 
FTI C22 C23  SING Y N 52 
FTI C23 C24  DOUB Y N 53 
FTI C23 HC23 SING N N 54 
FTI C24 C25  SING Y N 55 
FTI C24 HC24 SING N N 56 
FTI C25 C26  DOUB Y N 57 
FTI C25 C27  SING N N 58 
FTI C26 HC26 SING N N 59 
FTI C27 N4   TRIP N N 60 
FTI C28 C29  SING N N 61 
FTI C29 N5   TRIP N N 62 
# 
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 
FTI SMILES           ACDLabs              10.04 N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)Cc3cncn3Cc4ccc(C#N)cc4)CC5                                                                                                    
FTI InChI            InChI                1.02b InChI=1/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2 
FTI InChIKey         InChI                1.02b KXPIURLUHSBSHE-UHFFFAOYAU                                                                                                                                    
FTI SMILES_CANONICAL CACTVS               3.341 O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N                                                                                                    
FTI SMILES           CACTVS               3.341 O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N                                                                                                    
FTI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N                                                                                                  
FTI SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N                                                                                                  
# 
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 
FTI "SYSTEMATIC NAME" ACDLabs              10.04 1-{[1-(4-cyanobenzyl)-1H-imidazol-5-yl]acetyl}-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile      
FTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile 
# 
