data_FTL
# 
_chem_comp.id                                    FTL 
_chem_comp.name                                  4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-AMINO]-2-NAPHTHALEN-1-YL-BENZONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H23 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-07 
_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                        453.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FTL 
_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        1NL4 
_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 
FTL C8   C8   C 0 1 N N N 49.632 49.505 -2.505 0.248  1.081  2.033  C8   FTL 1  
FTL N2   N2   N 0 1 N N N 49.655 48.288 -1.652 -0.618 -0.067 1.763  N2   FTL 2  
FTL C40  C40  C 0 1 Y N N 50.698 48.023 -0.774 -0.680 -0.606 0.480  C40  FTL 3  
FTL C43  C43  C 0 1 Y N N 50.769 46.801 -0.058 -1.564 -1.648 0.208  C43  FTL 4  
FTL C44  C44  C 0 1 Y N N 51.868 46.522 0.779  -1.633 -2.189 -1.055 C44  FTL 5  
FTL C45  C45  C 0 1 Y N N 52.902 47.474 0.909  -0.816 -1.693 -2.074 C45  FTL 6  
FTL C46  C46  C 0 1 Y N N 52.851 48.690 0.213  0.078  -0.639 -1.801 C46  FTL 7  
FTL C47  C47  C 0 1 Y N N 51.745 48.956 -0.625 0.135  -0.099 -0.521 C47  FTL 8  
FTL C51  C51  C 0 1 Y N N 53.908 49.751 0.300  0.949  -0.107 -2.872 C51  FTL 9  
FTL C52  C52  C 0 1 Y N N 53.617 51.063 0.768  0.383  0.445  -4.046 C52  FTL 10 
FTL C53  C53  C 0 1 Y N N 54.671 52.069 0.768  1.238  0.954  -5.054 C53  FTL 11 
FTL C54  C54  C 0 1 Y N N 55.961 51.733 0.314  2.631  0.890  -4.878 C54  FTL 12 
FTL C55  C55  C 0 1 Y N N 56.232 50.426 -0.137 3.152  0.347  -3.742 C55  FTL 13 
FTL C56  C56  C 0 1 Y N N 55.217 49.448 -0.143 2.327  -0.151 -2.740 C56  FTL 14 
FTL C65  C65  C 0 1 N N N 53.997 47.162 1.802  -0.887 -2.254 -3.390 C65  FTL 15 
FTL C7   C7   C 0 1 Y N N 54.400 53.377 1.220  0.677  1.510  -6.217 C7   FTL 16 
FTL N1   N1   N 0 1 N N N 54.876 46.923 2.521  -0.944 -2.699 -4.434 N1   FTL 17 
FTL C2   C2   C 0 1 Y N N 52.330 51.426 1.238  -1.005 0.516  -4.221 C2   FTL 18 
FTL C3   C3   C 0 1 Y N N 53.106 53.705 1.677  -0.676 1.556  -6.355 C3   FTL 19 
FTL C4   C4   C 0 1 Y N N 52.080 52.737 1.690  -1.515 1.060  -5.360 C4   FTL 20 
FTL N3   N3   N 0 1 Y N N 49.699 45.488 -4.958 -4.920 0.245  2.395  N3   FTL 21 
FTL C10  C10  C 0 1 Y N N 49.999 46.381 -3.961 -3.882 -0.576 2.181  C10  FTL 22 
FTL C12  C12  C 0 1 Y N N 48.824 46.416 -3.157 -2.807 -0.063 2.809  C12  FTL 23 
FTL N4   N4   N 0 1 Y N N 47.912 45.577 -3.679 -3.220 1.090  3.421  N4   FTL 24 
FTL C5   C5   C 0 1 Y N N 48.421 44.985 -4.799 -4.531 1.246  3.136  C5   FTL 25 
FTL C15  C15  C 0 1 N N N 46.575 45.317 -3.128 -2.392 1.990  4.227  C15  FTL 26 
FTL C16  C16  C 0 1 Y N N 48.675 51.211 -0.777 2.641  0.414  1.724  C16  FTL 27 
FTL C11  C11  C 0 1 Y N N 49.275 50.912 -2.021 1.568  0.598  2.578  C11  FTL 28 
FTL C13  C13  C 0 1 Y N N 49.556 51.958 -2.925 1.704  0.345  3.927  C13  FTL 29 
FTL C14  C14  C 0 1 Y N N 49.233 53.286 -2.591 2.927  -0.107 4.429  C14  FTL 30 
FTL C17  C17  C 0 1 Y N N 48.638 53.575 -1.349 4.005  -0.290 3.562  C17  FTL 31 
FTL C6   C6   C 0 1 Y N N 48.354 52.543 -0.433 3.856  -0.028 2.215  C6   FTL 32 
FTL C9   C9   C 0 1 N N N 49.486 54.349 -3.529 3.074  -0.377 5.827  C9   FTL 33 
FTL N5   N5   N 0 1 N N N 49.681 55.204 -4.289 3.191  -0.591 6.937  N5   FTL 34 
FTL C18  C18  C 0 1 N N N 48.608 47.277 -1.909 -1.420 -0.650 2.841  C18  FTL 35 
FTL HC81 1HC8 H 0 0 N N N 48.958 49.281 -3.364 0.417  1.634  1.110  HC81 FTL 36 
FTL HC82 2HC8 H 0 0 N N N 50.635 49.577 -2.987 -0.229 1.733  2.765  HC82 FTL 37 
FTL HC43 HC43 H 0 0 N N N 49.959 46.058 -0.153 -2.197 -2.034 0.993  HC43 FTL 38 
FTL HC44 HC44 H 0 0 N N N 51.918 45.567 1.328  -2.321 -2.996 -1.259 HC44 FTL 39 
FTL HC47 HC47 H 0 0 N N N 51.698 49.912 -1.174 0.818  0.708  -0.305 HC47 FTL 40 
FTL HC54 HC54 H 0 0 N N N 56.760 52.494 0.312  3.290  1.272  -5.644 HC54 FTL 41 
FTL HC55 HC55 H 0 0 N N N 57.245 50.167 -0.488 4.223  0.303  -3.617 HC55 FTL 42 
FTL HC56 HC56 H 0 0 N N N 55.451 48.431 -0.500 2.765  -0.576 -1.849 HC56 FTL 43 
FTL HC7  HC7  H 0 1 N N N 55.197 54.140 1.216  1.316  1.898  -6.996 HC7  FTL 44 
FTL HC2  HC2  H 0 1 N N N 51.516 50.682 1.252  -1.668 0.135  -3.457 HC2  FTL 45 
FTL HC3  HC3  H 0 1 N N N 52.894 54.729 2.028  -1.105 1.984  -7.249 HC3  FTL 46 
FTL HC4  HC4  H 0 1 N N N 51.075 53.007 2.056  -2.586 1.109  -5.494 HC4  FTL 47 
FTL HC10 HC10 H 0 0 N N N 50.946 46.932 -3.837 -3.903 -1.488 1.603  HC10 FTL 48 
FTL HC5  HC5  H 0 1 N N N 47.906 44.252 -5.442 -5.154 2.063  3.469  HC5  FTL 49 
FTL H151 1H15 H 0 0 N N N 46.074 46.308 -3.029 -2.517 1.750  5.283  H151 FTL 50 
FTL H152 2H15 H 0 0 N N N 45.819 44.621 -3.561 -1.345 1.868  3.949  H152 FTL 51 
FTL H153 3H15 H 0 0 N N N 46.724 45.004 -2.068 -2.697 3.021  4.050  H153 FTL 52 
FTL HC16 HC16 H 0 0 N N N 48.455 50.396 -0.067 2.530  0.618  0.669  HC16 FTL 53 
FTL HC13 HC13 H 0 0 N N N 50.030 51.737 -3.896 0.866  0.488  4.592  HC13 FTL 54 
FTL HC17 HC17 H 0 0 N N N 48.392 54.619 -1.091 4.954  -0.636 3.944  HC17 FTL 55 
FTL HC6  HC6  H 0 1 N N N 47.887 52.775 0.539  4.690  -0.169 1.543  HC6  FTL 56 
FTL H181 1H18 H 0 0 N N N 47.606 47.764 -1.948 -0.954 -0.428 3.801  H181 FTL 57 
FTL H182 2H18 H 0 0 N N N 48.475 46.627 -1.013 -1.479 -1.730 2.707  H182 FTL 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 
FTL C8  N2   SING N N 1  
FTL C8  C11  SING N N 2  
FTL C8  HC81 SING N N 3  
FTL C8  HC82 SING N N 4  
FTL N2  C40  SING N N 5  
FTL N2  C18  SING N N 6  
FTL C40 C43  DOUB Y N 7  
FTL C40 C47  SING Y N 8  
FTL C43 C44  SING Y N 9  
FTL C43 HC43 SING N N 10 
FTL C44 C45  DOUB Y N 11 
FTL C44 HC44 SING N N 12 
FTL C45 C46  SING Y N 13 
FTL C45 C65  SING N N 14 
FTL C46 C47  DOUB Y N 15 
FTL C46 C51  SING N N 16 
FTL C47 HC47 SING N N 17 
FTL C51 C52  DOUB Y N 18 
FTL C51 C56  SING Y N 19 
FTL C52 C53  SING Y N 20 
FTL C52 C2   SING Y N 21 
FTL C53 C54  DOUB Y N 22 
FTL C53 C7   SING Y N 23 
FTL C54 C55  SING Y N 24 
FTL C54 HC54 SING N N 25 
FTL C55 C56  DOUB Y N 26 
FTL C55 HC55 SING N N 27 
FTL C56 HC56 SING N N 28 
FTL C65 N1   TRIP N N 29 
FTL C7  C3   DOUB Y N 30 
FTL C7  HC7  SING N N 31 
FTL C2  C4   DOUB Y N 32 
FTL C2  HC2  SING N N 33 
FTL C3  C4   SING Y N 34 
FTL C3  HC3  SING N N 35 
FTL C4  HC4  SING N N 36 
FTL N3  C10  SING Y N 37 
FTL N3  C5   DOUB Y N 38 
FTL C10 C12  DOUB Y N 39 
FTL C10 HC10 SING N N 40 
FTL C12 N4   SING Y N 41 
FTL C12 C18  SING N N 42 
FTL N4  C5   SING Y N 43 
FTL N4  C15  SING N N 44 
FTL C5  HC5  SING N N 45 
FTL C15 H151 SING N N 46 
FTL C15 H152 SING N N 47 
FTL C15 H153 SING N N 48 
FTL C16 C11  DOUB Y N 49 
FTL C16 C6   SING Y N 50 
FTL C16 HC16 SING N N 51 
FTL C11 C13  SING Y N 52 
FTL C13 C14  DOUB Y N 53 
FTL C13 HC13 SING N N 54 
FTL C14 C17  SING Y N 55 
FTL C14 C9   SING N N 56 
FTL C17 C6   DOUB Y N 57 
FTL C17 HC17 SING N N 58 
FTL C6  HC6  SING N N 59 
FTL C9  N5   TRIP N N 60 
FTL C18 H181 SING N N 61 
FTL C18 H182 SING 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 
FTL SMILES           ACDLabs              10.04 N#Cc5c(c2c1ccccc1ccc2)cc(N(Cc3cccc(C#N)c3)Cc4cncn4C)cc5                                                                                                   
FTL InChI            InChI                1.02b InChI=1/C30H23N5/c1-34-21-33-18-27(34)20-35(19-23-7-4-6-22(14-23)16-31)26-13-12-25(17-32)30(15-26)29-11-5-9-24-8-2-3-10-28(24)29/h2-15,18,21H,19-20H2,1H3 
FTL InChIKey         InChI                1.02b IQZCODLAPFPVNS-UHFFFAOYAP                                                                                                                                 
FTL SMILES_CANONICAL CACTVS               3.341 Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45                                                                                                   
FTL SMILES           CACTVS               3.341 Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45                                                                                                   
FTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N                                                                                                   
FTL SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)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 
FTL "SYSTEMATIC NAME" ACDLabs              10.04 4-{(3-cyanobenzyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}-2-naphthalen-1-ylbenzonitrile     
FTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(3-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]-2-naphthalen-1-yl-benzonitrile 
# 
