data_FTH
# 
_chem_comp.id                                    FTH 
_chem_comp.name                                  1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-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                               "C31 H28 N6 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                        500.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FTH 
_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        1N95 
_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 
FTH C1   C1   C 0 1 N N N 46.601 46.438 -3.414 3.926  -1.275 -1.708 C1   FTH 1  
FTH N2   N2   N 0 1 Y N N 47.947 46.941 -3.743 3.450  -0.434 -2.810 N2   FTH 2  
FTH C3   C3   C 0 1 Y N N 48.627 46.763 -4.879 3.893  -0.458 -4.085 C3   FTH 3  
FTH N4   N4   N 0 1 Y N N 49.822 47.341 -4.872 3.232  0.431  -4.774 N4   FTH 4  
FTH C5   C5   C 0 1 Y N N 49.943 47.917 -3.695 2.353  1.048  -3.972 C5   FTH 5  
FTH C6   C6   C 0 1 Y N N 48.770 47.673 -2.974 2.469  0.517  -2.740 C6   FTH 6  
FTH C7   C7   C 0 1 N N N 48.347 48.103 -1.551 1.678  0.903  -1.516 C7   FTH 7  
FTH C8   C8   C 0 1 N N S 49.476 48.578 -0.605 0.413  0.046  -1.435 C8   FTH 8  
FTH N9   N9   N 0 1 N N N 49.986 49.845 -1.090 -0.427 0.300  -2.612 N9   FTH 9  
FTH C10  C10  C 0 1 N N N 49.601 51.027 -0.357 -0.012 -0.660 -3.643 C10  FTH 10 
FTH C11  C11  C 0 1 Y N N 49.647 52.248 -1.179 -0.839 -0.453 -4.885 C11  FTH 11 
FTH C12  C12  C 0 1 Y N N 50.770 53.113 -1.095 -0.408 0.428  -5.861 C12  FTH 12 
FTH C13  C13  C 0 1 Y N N 50.812 54.289 -1.910 -1.161 0.623  -7.000 C13  FTH 13 
FTH C14  C14  C 0 1 Y N N 49.733 54.572 -2.801 -2.360 -0.072 -7.168 C14  FTH 14 
FTH C15  C15  C 0 1 N N N 49.789 55.746 -3.606 -3.147 0.124  -8.348 C15  FTH 15 
FTH N16  N16  N 0 1 N N N 49.803 56.724 -4.191 -3.771 0.281  -9.285 N16  FTH 16 
FTH C17  C17  C 0 1 Y N N 48.604 53.713 -2.885 -2.789 -0.961 -6.180 C17  FTH 17 
FTH C18  C18  C 0 1 Y N N 48.568 52.546 -2.070 -2.024 -1.149 -5.048 C18  FTH 18 
FTH C19  C19  C 0 1 N N N 50.582 47.472 -0.413 -0.351 0.397  -0.185 C19  FTH 19 
FTH O20  O20  O 0 1 N N N 50.493 46.335 -0.900 -1.235 1.227  -0.229 O20  FTH 20 
FTH N21  N21  N 0 1 N N N 51.593 47.763 0.406  -0.054 -0.210 0.980  N21  FTH 21 
FTH C22  C22  C 0 1 N N N 51.685 47.038 1.600  1.087  -1.133 1.091  C22  FTH 22 
FTH C23  C23  C 0 1 N N N 53.021 46.985 2.238  2.085  -0.537 2.085  C23  FTH 23 
FTH C24  C24  C 0 1 N N N 53.988 48.075 1.945  1.373  -0.050 3.313  C24  FTH 24 
FTH C25  C25  C 0 1 N N N 53.751 48.990 0.965  0.063  0.214  3.362  C25  FTH 25 
FTH C26  C26  C 0 1 N N N 52.543 48.886 0.074  -0.853 0.028  2.190  C26  FTH 26 
FTH C27  C27  C 0 1 Y N N 54.685 50.094 0.765  -0.502 0.714  4.621  C27  FTH 27 
FTH C28  C28  C 0 1 Y N N 55.961 49.860 0.151  -0.562 2.080  4.880  C28  FTH 28 
FTH C29  C29  C 0 1 Y N N 56.875 50.933 -0.045 -1.098 2.548  6.071  C29  FTH 29 
FTH C30  C30  C 0 1 Y N N 56.565 52.234 0.376  -1.581 1.703  7.023  C30  FTH 30 
FTH C31  C31  C 0 1 Y N N 55.312 52.486 0.994  -1.553 0.312  6.829  C31  FTH 31 
FTH C32  C32  C 0 1 Y N N 55.001 53.808 1.407  -2.048 -0.571 7.804  C32  FTH 32 
FTH C33  C33  C 0 1 Y N N 53.743 54.084 2.011  -2.003 -1.913 7.580  C33  FTH 33 
FTH C34  C34  C 0 1 Y N N 52.788 53.052 2.210  -1.473 -2.426 6.398  C34  FTH 34 
FTH C35  C35  C 0 1 Y N N 53.076 51.730 1.814  -0.984 -1.597 5.432  C35  FTH 35 
FTH C36  C36  C 0 1 Y N N 54.357 51.417 1.210  -1.021 -0.212 5.626  C36  FTH 36 
FTH C37  C37  C 0 1 N N N 55.133 48.151 2.850  2.144  0.144  4.504  C37  FTH 37 
FTH N38  N38  N 0 1 N N N 56.140 48.162 3.445  2.755  0.298  5.449  N38  FTH 38 
FTH HC11 1HC1 H 0 0 N N N 46.033 46.586 -2.465 4.753  -0.776 -1.202 HC11 FTH 39 
FTH HC1A 2HC1 H 0 0 N N N 45.932 46.799 -4.229 3.114  -1.441 -1.001 HC1A FTH 40 
FTH HC1B 3HC1 H 0 0 N N N 46.638 45.335 -3.577 4.266  -2.232 -2.103 HC1B FTH 41 
FTH HC3  HC3  H 0 1 N N N 48.239 46.193 -5.740 4.666  -1.106 -4.471 HC3  FTH 42 
FTH HC5  HC5  H 0 1 N N N 50.836 48.482 -3.380 1.668  1.831  -4.263 HC5  FTH 43 
FTH HC71 1HC7 H 0 0 N N N 47.558 48.888 -1.616 2.285  0.742  -0.625 HC71 FTH 44 
FTH HC72 2HC7 H 0 0 N N N 47.774 47.278 -1.065 1.400  1.955  -1.581 HC72 FTH 45 
FTH HC8  HC8  H 0 1 N N N 49.072 48.745 0.420  0.690  -1.007 -1.407 HC8  FTH 46 
FTH HN9  HN9  H 0 1 N N N 49.739 49.958 -2.073 -1.371 0.057  -2.352 HN9  FTH 47 
FTH H101 1H10 H 0 0 N N N 48.597 50.897 0.110  1.041  -0.508 -3.879 H101 FTH 48 
FTH H102 2H10 H 0 0 N N N 50.216 51.143 0.565  -0.158 -1.675 -3.274 H102 FTH 49 
FTH HC12 HC12 H 0 0 N N N 51.598 52.874 -0.406 0.518  0.966  -5.729 HC12 FTH 50 
FTH HC13 HC13 H 0 0 N N N 51.673 54.975 -1.851 -0.824 1.312  -7.761 HC13 FTH 51 
FTH HC17 HC17 H 0 0 N N N 47.771 53.947 -3.569 -3.715 -1.502 -6.304 HC17 FTH 52 
FTH HC18 HC18 H 0 0 N N N 47.699 51.868 -2.129 -2.354 -1.836 -4.283 HC18 FTH 53 
FTH H221 1H22 H 0 0 N N N 50.934 47.420 2.330  0.742  -2.102 1.451  H221 FTH 54 
FTH H222 2H22 H 0 0 N N N 51.303 46.002 1.441  1.562  -1.249 0.117  H222 FTH 55 
FTH H231 1H23 H 0 0 N N N 52.892 46.900 3.342  2.811  -1.299 2.369  H231 FTH 56 
FTH H232 2H23 H 0 0 N N N 53.497 46.004 2.002  2.607  0.296  1.616  H232 FTH 57 
FTH H261 1H26 H 0 0 N N N 52.858 48.817 -0.993 -1.461 0.923  2.057  H261 FTH 58 
FTH H262 2H26 H 0 0 N N N 51.996 49.857 0.055  -1.500 -0.830 2.366  H262 FTH 59 
FTH HC28 HC28 H 0 0 N N N 56.242 48.844 -0.173 -0.189 2.781  4.149  HC28 FTH 60 
FTH HC29 HC29 H 0 0 N N N 57.846 50.752 -0.534 -1.132 3.613  6.248  HC29 FTH 61 
FTH HC30 HC30 H 0 0 N N N 57.295 53.046 0.223  -1.991 2.107  7.938  HC30 FTH 62 
FTH HC32 HC32 H 0 0 N N N 55.734 54.618 1.259  -2.461 -0.188 8.725  HC32 FTH 63 
FTH HC33 HC33 H 0 0 N N N 53.504 55.112 2.329  -2.383 -2.591 8.330  HC33 FTH 64 
FTH HC34 HC34 H 0 0 N N N 51.814 53.279 2.676  -1.449 -3.495 6.245  HC34 FTH 65 
FTH HC35 HC35 H 0 0 N N N 52.310 50.952 1.974  -0.576 -2.007 4.521  HC35 FTH 66 
# 
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 
FTH C1  N2   SING N N 1  
FTH C1  HC11 SING N N 2  
FTH C1  HC1A SING N N 3  
FTH C1  HC1B SING N N 4  
FTH N2  C3   SING Y N 5  
FTH N2  C6   SING Y N 6  
FTH C3  N4   DOUB Y N 7  
FTH C3  HC3  SING N N 8  
FTH N4  C5   SING Y N 9  
FTH C5  C6   DOUB Y N 10 
FTH C5  HC5  SING N N 11 
FTH C6  C7   SING N N 12 
FTH C7  C8   SING N N 13 
FTH C7  HC71 SING N N 14 
FTH C7  HC72 SING N N 15 
FTH C8  N9   SING N N 16 
FTH C8  C19  SING N N 17 
FTH C8  HC8  SING N N 18 
FTH N9  C10  SING N N 19 
FTH N9  HN9  SING N N 20 
FTH C10 C11  SING N N 21 
FTH C10 H101 SING N N 22 
FTH C10 H102 SING N N 23 
FTH C11 C12  DOUB Y N 24 
FTH C11 C18  SING Y N 25 
FTH C12 C13  SING Y N 26 
FTH C12 HC12 SING N N 27 
FTH C13 C14  DOUB Y N 28 
FTH C13 HC13 SING N N 29 
FTH C14 C15  SING N N 30 
FTH C14 C17  SING Y N 31 
FTH C15 N16  TRIP N N 32 
FTH C17 C18  DOUB Y N 33 
FTH C17 HC17 SING N N 34 
FTH C18 HC18 SING N N 35 
FTH C19 O20  DOUB N N 36 
FTH C19 N21  SING N N 37 
FTH N21 C22  SING N N 38 
FTH N21 C26  SING N N 39 
FTH C22 C23  SING N N 40 
FTH C22 H221 SING N N 41 
FTH C22 H222 SING N N 42 
FTH C23 C24  SING N N 43 
FTH C23 H231 SING N N 44 
FTH C23 H232 SING N N 45 
FTH C24 C25  DOUB N N 46 
FTH C24 C37  SING N N 47 
FTH C25 C26  SING N N 48 
FTH C25 C27  SING N N 49 
FTH C26 H261 SING N N 50 
FTH C26 H262 SING N N 51 
FTH C27 C28  DOUB Y N 52 
FTH C27 C36  SING Y N 53 
FTH C28 C29  SING Y N 54 
FTH C28 HC28 SING N N 55 
FTH C29 C30  DOUB Y N 56 
FTH C29 HC29 SING N N 57 
FTH C30 C31  SING Y N 58 
FTH C30 HC30 SING N N 59 
FTH C31 C32  DOUB Y N 60 
FTH C31 C36  SING Y N 61 
FTH C32 C33  SING Y N 62 
FTH C32 HC32 SING N N 63 
FTH C33 C34  DOUB Y N 64 
FTH C33 HC33 SING N N 65 
FTH C34 C35  SING Y N 66 
FTH C34 HC34 SING N N 67 
FTH C35 C36  DOUB Y N 68 
FTH C35 HC35 SING N N 69 
FTH C37 N38  TRIP N N 70 
# 
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 
FTH SMILES           ACDLabs              10.04 N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)C(NCc3ccc(C#N)cc3)Cc4cncn4C)CC5                                                                                                                             
FTH InChI            InChI                1.02b InChI=1/C31H28N6O/c1-36-21-34-19-26(36)15-30(35-18-23-11-9-22(16-32)10-12-23)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,19,21,30,35H,13-15,18,20H2,1H3/t30-/m0/s1 
FTH InChIKey         InChI                1.02b ADDOXKIOPBTSEG-PMERELPUBC                                                                                                                                                                  
FTH SMILES_CANONICAL CACTVS               3.341 Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N                                                                                                                         
FTH SMILES           CACTVS               3.341 Cn1cncc1C[CH](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N                                                                                                                          
FTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1C[C@@H](C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N                                                                                                                        
FTH SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cncc1CC(C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)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 
FTH "SYSTEMATIC NAME" ACDLabs              10.04 1-[N-(4-cyanobenzyl)-3-methyl-L-histidyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile                               
FTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(2S)-2-[(4-cyanophenyl)methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile 
# 
