data_NFT
# 
_chem_comp.id                                    NFT 
_chem_comp.name                                  "N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 F3 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        486.551 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
NFT C46  C46  C 0 1 N N N -6.190  24.694 7.222  4.873  -4.938 1.590  C46  NFT 1  
NFT C08  C08  C 0 1 N N N -3.965  25.609 6.583  3.252  -3.784 3.038  C08  NFT 2  
NFT C09  C09  C 0 1 N N N -4.935  24.568 6.552  3.567  -4.353 1.804  C09  NFT 3  
NFT C10  C10  C 0 1 N N N -4.577  23.367 5.832  2.623  -4.358 0.777  C10  NFT 4  
NFT C11  C11  C 0 1 N N N -3.328  23.274 5.214  1.364  -3.794 0.983  C11  NFT 5  
NFT C07  C07  C 0 1 N N N -2.692  25.499 5.958  1.993  -3.220 3.245  C07  NFT 6  
NFT C06  C06  C 0 1 N N N -2.376  24.338 5.279  1.069  -3.234 2.214  C06  NFT 7  
NFT C15  C15  C 0 1 N N N -1.018  24.238 4.640  -0.297 -2.622 2.438  C15  NFT 8  
NFT C16  C16  C 0 1 N N N -0.986  24.919 3.215  -1.060 -3.306 3.564  C16  NFT 9  
NFT F35  F35  F 0 1 N N N -2.039  24.558 2.442  -1.249 -4.616 3.284  F35  NFT 10 
NFT F36  F36  F 0 1 N N N -1.005  26.276 3.287  -0.374 -3.242 4.727  F36  NFT 11 
NFT F37  F37  F 0 1 N N N 0.124   24.593 2.500  -2.274 -2.754 3.769  F37  NFT 12 
NFT N26  N26  N 0 1 N N N 1.645   21.274 5.306  1.778  1.421  2.096  N26  NFT 13 
NFT C41  C41  C 0 1 N N N 1.566   19.865 5.675  2.107  2.774  2.484  C41  NFT 14 
NFT N24  N24  N 0 1 N N N 0.027   24.446 5.449  -0.204 -1.181 2.670  N24  NFT 15 
NFT C17  C17  C 0 1 N N N 1.248   23.628 5.439  0.422  -0.507 1.563  C17  NFT 16 
NFT C18  C18  C 0 1 N N N 2.360   24.324 6.156  -0.342 -0.714 0.249  C18  NFT 17 
NFT C19  C19  C 0 1 N N N 3.198   25.511 5.640  0.296  -0.041 -0.984 C19  NFT 18 
NFT C20  C20  C 0 1 N N N 2.686   26.142 4.352  1.723  -0.561 -1.174 C20  NFT 19 
NFT C21  C21  C 0 1 N N N 3.244   26.542 6.729  0.313  1.484  -0.872 C21  NFT 20 
NFT C22  C22  C 0 1 N N N 1.067   22.253 5.986  0.476  0.977  1.913  C22  NFT 21 
NFT O23  O23  O 0 1 N N N 0.422   22.065 7.006  -0.530 1.668  2.056  O23  NFT 22 
NFT C47  C47  C 0 1 N N N -7.395  24.225 6.614  5.567  -5.504 2.658  C47  NFT 23 
NFT C48  C48  C 0 1 N N N -8.608  24.317 7.277  6.826  -6.068 2.452  C48  NFT 24 
NFT C50  C50  C 0 1 N N N -8.654  24.874 8.569  7.391  -6.066 1.177  C50  NFT 25 
NFT C51  C51  C 0 1 N N N -7.492  25.349 9.191  6.697  -5.499 0.108  C51  NFT 26 
NFT C52  C52  C 0 1 N N N -6.270  25.261 8.531  5.438  -4.935 0.314  C52  NFT 27 
NFT S60  S60  S 0 1 N N N -10.126 24.779 9.476  8.966  -6.773 0.918  S60  NFT 28 
NFT N63  N63  N 0 1 N N N -9.805  23.545 10.596 9.978  -5.423 1.190  N63  NFT 29 
NFT O61  O61  O 0 1 N N N -10.339 26.018 10.140 9.205  -7.758 1.963  O61  NFT 30 
NFT O62  O62  O 0 1 N N N -11.178 24.356 8.575  9.074  -7.162 -0.481 O62  NFT 31 
NFT C44  C44  C 0 1 N N N 2.699   19.401 6.542  2.173  2.934  3.993  C44  NFT 32 
NFT N45  N45  N 0 1 N N N 2.820   18.145 6.806  2.479  4.284  4.383  N45  NFT 33 
NFT H08  H08  H 0 1 N N N -4.206  26.523 7.104  3.976  -3.774 3.849  H08  NFT 34 
NFT H10  H10  H 0 1 N N N -5.273  22.544 5.772  2.854  -4.797 -0.191 H10  NFT 35 
NFT H11  H11  H 0 1 N N N -3.075  22.374 4.673  0.635  -3.803 0.178  H11  NFT 36 
NFT H07  H07  H 0 1 N N N -1.983  26.311 6.013  1.756  -2.778 4.209  H07  NFT 37 
NFT H15  H15  H 0 1 N N N -0.852  23.171 4.432  -0.890 -2.723 1.521  H15  NFT 38 
NFT HN26 HN26 H 0 0 N N N 2.168   21.516 4.489  2.548  0.772  1.965  HN26 NFT 39 
NFT H411 1H41 H 0 0 N N N 0.628   19.710 6.228  1.332  3.425  2.067  H411 NFT 40 
NFT H412 2H41 H 0 0 N N N 1.615   19.284 4.742  3.063  3.028  2.014  H412 NFT 41 
NFT HN24 HN24 H 0 0 N N N 0.337   25.373 5.236  -1.150 -0.815 2.816  HN24 NFT 42 
NFT H17  H17  H 0 1 N N N 1.507   23.504 4.377  1.446  -0.889 1.493  H17  NFT 43 
NFT H181 1H18 H 0 0 N N N 1.886   24.711 7.070  -1.365 -0.329 0.369  H181 NFT 44 
NFT H182 2H18 H 0 0 N N N 3.123   23.532 6.136  -0.449 -1.790 0.056  H182 NFT 45 
NFT H19  H19  H 0 1 N N N 4.195   25.121 5.388  -0.277 -0.314 -1.879 H19  NFT 46 
NFT H201 1H20 H 0 0 N N N 2.563   27.225 4.498  2.180  -0.125 -2.069 H201 NFT 47 
NFT H202 2H20 H 0 0 N N N 3.409   25.961 3.543  1.728  -1.649 -1.296 H202 NFT 48 
NFT H203 3H20 H 0 0 N N N 1.717   25.695 4.085  2.355  -0.313 -0.315 H203 NFT 49 
NFT H211 1H21 H 0 0 N N N 3.255   26.041 7.708  0.819  1.809  0.044  H211 NFT 50 
NFT H212 2H21 H 0 0 N N N 4.153   27.151 6.618  0.839  1.929  -1.723 H212 NFT 51 
NFT H213 3H21 H 0 0 N N N 2.357   27.189 6.659  -0.700 1.895  -0.868 H213 NFT 52 
NFT H47  H47  H 0 1 N N N -7.360  23.793 5.625  5.140  -5.515 3.659  H47  NFT 53 
NFT H48  H48  H 0 1 N N N -9.513  23.963 6.805  7.359  -6.506 3.292  H48  NFT 54 
NFT H51  H51  H 0 1 N N N -7.544  25.782 10.179 7.127  -5.492 -0.890 H51  NFT 55 
NFT H52  H52  H 0 1 N N N -5.374  25.625 9.013  4.909  -4.497 -0.529 H52  NFT 56 
NFT H631 1H63 H 0 0 N N N -9.742  22.669 10.118 10.540 -5.408 2.050  H631 NFT 57 
NFT H632 2H63 H 0 0 N N N -8.940  23.734 11.061 10.447 -5.001 0.380  H632 NFT 58 
NFT H441 1H44 H 0 0 N N N 3.624   19.699 6.026  2.938  2.285  4.431  H441 NFT 59 
NFT H442 2H44 H 0 0 N N N 2.490   19.859 7.520  1.206  2.683  4.440  H442 NFT 60 
NFT H451 1H45 H 0 0 N N N 2.851   17.626 5.952  3.078  4.442  5.179  H451 NFT 61 
NFT H452 2H45 H 0 0 N N N 3.664   17.992 7.320  1.941  5.042  3.995  H452 NFT 62 
# 
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 
NFT C46 C09  SING N N 1  
NFT C46 C47  DOUB N N 2  
NFT C46 C52  SING N N 3  
NFT C08 C07  DOUB N N 4  
NFT C08 C09  SING N N 5  
NFT C08 H08  SING N N 6  
NFT C09 C10  DOUB N N 7  
NFT C10 C11  SING N N 8  
NFT C10 H10  SING N N 9  
NFT C11 C06  DOUB N N 10 
NFT C11 H11  SING N N 11 
NFT C07 C06  SING N N 12 
NFT C07 H07  SING N N 13 
NFT C06 C15  SING N N 14 
NFT C15 C16  SING N N 15 
NFT C15 N24  SING N N 16 
NFT C15 H15  SING N N 17 
NFT C16 F35  SING N N 18 
NFT C16 F37  SING N N 19 
NFT C16 F36  SING N N 20 
NFT N26 C41  SING N N 21 
NFT N26 C22  SING N N 22 
NFT N26 HN26 SING N N 23 
NFT C41 C44  SING N N 24 
NFT C41 H411 SING N N 25 
NFT C41 H412 SING N N 26 
NFT N24 C17  SING N N 27 
NFT N24 HN24 SING N N 28 
NFT C17 C22  SING N N 29 
NFT C17 C18  SING N N 30 
NFT C17 H17  SING N N 31 
NFT C18 C19  SING N N 32 
NFT C18 H181 SING N N 33 
NFT C18 H182 SING N N 34 
NFT C19 C20  SING N N 35 
NFT C19 C21  SING N N 36 
NFT C19 H19  SING N N 37 
NFT C20 H201 SING N N 38 
NFT C20 H202 SING N N 39 
NFT C20 H203 SING N N 40 
NFT C21 H211 SING N N 41 
NFT C21 H212 SING N N 42 
NFT C21 H213 SING N N 43 
NFT C22 O23  DOUB N N 44 
NFT C47 C48  SING N N 45 
NFT C47 H47  SING N N 46 
NFT C48 C50  DOUB N N 47 
NFT C48 H48  SING N N 48 
NFT C50 C51  SING N N 49 
NFT C50 S60  SING N N 50 
NFT C51 C52  DOUB N N 51 
NFT C51 H51  SING N N 52 
NFT C52 H52  SING N N 53 
NFT S60 O62  DOUB N N 54 
NFT S60 O61  DOUB N N 55 
NFT S60 N63  SING N N 56 
NFT N63 H631 SING N N 57 
NFT N63 H632 SING N N 58 
NFT C44 N45  SING N N 59 
NFT C44 H441 SING N N 60 
NFT C44 H442 SING N N 61 
NFT N45 H451 SING N N 62 
NFT N45 H452 SING N N 63 
# 
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 
NFT SMILES           ACDLabs              10.04 O=S(=O)(N)c2ccc(c1ccc(cc1)C(NC(C(=O)NCCN)CC(C)C)C(F)(F)F)cc2                                                                                                                                                 
NFT InChI            InChI                1.02b InChI=1/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1/f/h28H,27H2 
NFT InChIKey         InChI                1.02b QPXXBNKMAHUXBB-GWZWFRQWDS                                                                                                                                                                                    
NFT SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN                                                                                                                                      
NFT SMILES           CACTVS               3.341 CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN                                                                                                                                         
NFT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)NCCN)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F                                                                                                                                       
NFT SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NCCN)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F                                                                                                                                                 
# 
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 
NFT "SYSTEMATIC NAME" ACDLabs              10.04 "N-(2-aminoethyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4'-sulfamoylbiphenyl-4-yl)ethyl]-L-leucinamide"                
NFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-(2-aminoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide 
# 
