data_FHF
# 
_chem_comp.id                                    FHF 
_chem_comp.name                                  "N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methyl-3-oxohexyl)-N-hydroxyformamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H28 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-20 
_chem_comp.pdbx_modified_date                    2012-06-22 
_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                        381.442 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FHF 
_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        3U7M 
_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 
FHF C    C    C 0 1 N N N -16.788 143.747 44.539 -2.191 1.300  0.196  C    FHF 1  
FHF N    N    N 0 1 N N N -16.393 145.519 46.181 -0.011 0.524  -0.535 N    FHF 2  
FHF O    O    O 0 1 N N N -15.615 143.777 44.255 -3.004 2.138  0.504  O    FHF 3  
FHF CA   CA   C 0 1 N N S -17.371 144.553 45.739 -0.808 1.716  -0.235 CA   FHF 4  
FHF CB   CB   C 0 1 N N N -18.455 145.584 45.459 -0.904 2.593  -1.485 CB   FHF 5  
FHF CAA  CAA  C 0 1 N N N -16.655 139.305 47.034 -6.057 -3.498 -1.001 CAA  FHF 6  
FHF OAD  OAD  O 0 1 N N N -18.948 140.387 40.470 0.666  0.708  2.839  OAD  FHF 7  
FHF OAE  OAE  O 0 1 N N N -15.118 144.199 47.302 1.868  1.548  0.061  OAE  FHF 8  
FHF OAG  OAG  O 0 1 N N N -19.622 142.607 41.444 -0.135 -1.697 2.006  OAG  FHF 9  
FHF FAH  FAH  F 0 1 N N N -12.830 147.550 46.480 3.825  -1.993 -2.204 FAH  FHF 10 
FHF CAI  CAI  C 0 1 N N N -18.152 141.128 40.992 -0.498 0.615  2.509  CAI  FHF 11 
FHF CAJ  CAJ  C 0 1 Y N N -10.896 146.216 48.653 6.137  -0.606 0.227  CAJ  FHF 12 
FHF CAK  CAK  C 0 1 Y N N -11.853 145.437 49.277 5.272  0.118  1.026  CAK  FHF 13 
FHF CAL  CAL  C 0 1 Y N N -11.240 147.027 47.602 5.652  -1.315 -0.858 CAL  FHF 14 
FHF CAM  CAM  C 0 1 Y N N -13.169 145.439 48.852 3.920  0.137  0.745  CAM  FHF 15 
FHF CAN  CAN  C 0 1 N N N -17.028 139.526 45.611 -5.740 -2.006 -0.878 CAN  FHF 16 
FHF CAO  CAO  C 0 1 N N N -17.244 140.998 45.433 -4.329 -1.830 -0.314 CAO  FHF 17 
FHF CAP  CAP  C 0 1 N N N -17.129 141.383 43.969 -4.011 -0.338 -0.191 CAP  FHF 18 
FHF CAQ  CAQ  C 0 1 N N N -17.615 143.137 42.287 -2.389 -0.678 1.678  CAQ  FHF 19 
FHF NAR  NAR  N 0 1 N N N -14.661 146.390 47.239 2.057  -0.555 -0.630 NAR  FHF 20 
FHF CAT  CAT  C 0 1 N N N -15.366 145.312 46.931 1.324  0.542  -0.353 CAT  FHF 21 
FHF CAV  CAV  C 0 1 Y N N -12.552 147.030 47.200 4.299  -1.300 -1.145 CAV  FHF 22 
FHF CAW  CAW  C 0 1 Y N N -13.502 146.273 47.819 3.428  -0.572 -0.342 CAW  FHF 23 
FHF CAY  CAY  C 0 1 N N R -17.668 142.800 43.767 -2.557 -0.161 0.248  CAY  FHF 24 
FHF NBA  NBA  N 0 1 N N N -18.530 142.284 41.550 -0.983 -0.565 2.076  NBA  FHF 25 
FHF CG1  CG1  C 0 1 N N N -19.632 145.331 46.382 -1.689 1.851  -2.569 CG1  FHF 26 
FHF CG2  CG2  C 0 1 N N N -18.809 145.726 43.994 -1.624 3.898  -1.137 CG2  FHF 27 
FHF HN   HN   H 0 1 N N N -16.529 146.459 45.868 -0.445 -0.279 -0.865 HN   FHF 28 
FHF HA   HA   H 0 1 N N N -17.708 143.728 46.383 -0.331 2.278  0.568  HA   FHF 29 
FHF HB   HB   H 0 1 N N N -18.059 146.583 45.692 0.098  2.817  -1.850 HB   FHF 30 
FHF HAA  HAA  H 0 1 N N N -16.487 138.232 47.207 -5.998 -3.964 -0.018 HAA  FHF 31 
FHF HAAA HAAA H 0 0 N N N -15.734 139.862 47.262 -7.063 -3.623 -1.403 HAAA FHF 32 
FHF HAAB HAAB H 0 0 N N N -17.468 139.658 47.685 -5.337 -3.968 -1.671 HAAB FHF 33 
FHF HOAG HOAG H 0 0 N N N -20.107 141.936 40.978 -0.572 -2.497 1.684  HOAG FHF 34 
FHF HAI  HAI  H 0 1 N N N -17.108 140.852 41.009 -1.145 1.478  2.563  HAI  FHF 35 
FHF HAJ  HAJ  H 0 1 N N N -9.872  146.186 48.995 7.194  -0.616 0.447  HAJ  FHF 36 
FHF HAK  HAK  H 0 1 N N N -11.567 144.815 50.112 5.655  0.670  1.872  HAK  FHF 37 
FHF HAL  HAL  H 0 1 N N N -10.503 147.643 47.107 6.330  -1.880 -1.480 HAL  FHF 38 
FHF HAM  HAM  H 0 1 N N N -13.908 144.805 49.319 3.245  0.703  1.370  HAM  FHF 39 
FHF HAN  HAN  H 0 1 N N N -16.223 139.177 44.948 -5.799 -1.540 -1.862 HAN  FHF 40 
FHF HANA HANA H 0 0 N N N -17.948 138.974 45.369 -6.460 -1.536 -0.209 HANA FHF 41 
FHF HAO  HAO  H 0 1 N N N -18.249 141.260 45.796 -4.270 -2.296 0.669  HAO  FHF 42 
FHF HAOA HAOA H 0 0 N N N -16.484 141.545 46.009 -3.609 -2.300 -0.983 HAOA FHF 43 
FHF HAP  HAP  H 0 1 N N N -16.073 141.346 43.663 -4.161 0.146  -1.156 HAP  FHF 44 
FHF HAPA HAPA H 0 0 N N N -17.713 140.679 43.359 -4.672 0.114  0.549  HAPA FHF 45 
FHF HAQ  HAQ  H 0 1 N N N -17.903 144.189 42.143 -3.006 -0.085 2.353  HAQ  FHF 46 
FHF HAQA HAQA H 0 0 N N N -16.592 142.980 41.915 -2.698 -1.722 1.726  HAQA FHF 47 
FHF HNAR HNAR H 0 0 N N N -15.021 147.298 47.025 1.635  -1.332 -1.028 HNAR FHF 48 
FHF HAY  HAY  H 0 1 N N N -18.707 142.881 44.119 -1.904 -0.723 -0.420 HAY  FHF 49 
FHF HG1  HG1  H 0 1 N N N -20.420 146.073 46.185 -2.691 1.627  -2.203 HG1  FHF 50 
FHF HG1A HG1A H 0 0 N N N -20.028 144.320 46.203 -1.758 2.476  -3.459 HG1A FHF 51 
FHF HG1B HG1B H 0 0 N N N -19.302 145.416 47.428 -1.176 0.922  -2.816 HG1B FHF 52 
FHF HG2  HG2  H 0 1 N N N -19.595 146.486 43.878 -1.048 4.443  -0.389 HG2  FHF 53 
FHF HG2A HG2A H 0 0 N N N -17.916 146.033 43.429 -1.723 4.508  -2.035 HG2A FHF 54 
FHF HG2B HG2B H 0 0 N N N -19.172 144.762 43.610 -2.614 3.673  -0.740 HG2B FHF 55 
# 
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 
FHF C   O    DOUB N N 1  
FHF C   CA   SING N N 2  
FHF C   CAY  SING N N 3  
FHF N   CA   SING N N 4  
FHF N   CAT  SING N N 5  
FHF CA  CB   SING N N 6  
FHF CB  CG1  SING N N 7  
FHF CB  CG2  SING N N 8  
FHF CAA CAN  SING N N 9  
FHF OAD CAI  DOUB N N 10 
FHF OAE CAT  DOUB N N 11 
FHF OAG NBA  SING N N 12 
FHF FAH CAV  SING N N 13 
FHF CAI NBA  SING N N 14 
FHF CAJ CAK  DOUB Y N 15 
FHF CAJ CAL  SING Y N 16 
FHF CAK CAM  SING Y N 17 
FHF CAL CAV  DOUB Y N 18 
FHF CAM CAW  DOUB Y N 19 
FHF CAN CAO  SING N N 20 
FHF CAO CAP  SING N N 21 
FHF CAP CAY  SING N N 22 
FHF CAQ CAY  SING N N 23 
FHF CAQ NBA  SING N N 24 
FHF NAR CAT  SING N N 25 
FHF NAR CAW  SING N N 26 
FHF CAV CAW  SING Y N 27 
FHF N   HN   SING N N 28 
FHF CA  HA   SING N N 29 
FHF CB  HB   SING N N 30 
FHF CAA HAA  SING N N 31 
FHF CAA HAAA SING N N 32 
FHF CAA HAAB SING N N 33 
FHF OAG HOAG SING N N 34 
FHF CAI HAI  SING N N 35 
FHF CAJ HAJ  SING N N 36 
FHF CAK HAK  SING N N 37 
FHF CAL HAL  SING N N 38 
FHF CAM HAM  SING N N 39 
FHF CAN HAN  SING N N 40 
FHF CAN HANA SING N N 41 
FHF CAO HAO  SING N N 42 
FHF CAO HAOA SING N N 43 
FHF CAP HAP  SING N N 44 
FHF CAP HAPA SING N N 45 
FHF CAQ HAQ  SING N N 46 
FHF CAQ HAQA SING N N 47 
FHF NAR HNAR SING N N 48 
FHF CAY HAY  SING N N 49 
FHF CG1 HG1  SING N N 50 
FHF CG1 HG1A SING N N 51 
FHF CG1 HG1B SING N N 52 
FHF CG2 HG2  SING N N 53 
FHF CG2 HG2A SING N N 54 
FHF CG2 HG2B SING N N 55 
# 
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 
FHF SMILES           ACDLabs              12.01 "O=C(Nc1ccccc1F)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C"                                                                                                                          
FHF InChI            InChI                1.03  "InChI=1S/C19H28FN3O4/c1-4-5-8-14(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-10-7-6-9-15(16)20/h6-7,9-10,12-14,17,27H,4-5,8,11H2,1-3H3,(H2,21,22,26)/t14-,17+/m1/s1" 
FHF InChIKey         InChI                1.03  OWFALUNDSZEADU-PBHICJAKSA-N                                                                                                                                             
FHF SMILES_CANONICAL CACTVS               3.370 "CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C"                                                                                                                 
FHF SMILES           CACTVS               3.370 "CCCC[CH](CN(O)C=O)C(=O)[CH](NC(=O)Nc1ccccc1F)C(C)C"                                                                                                                    
FHF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCC[C@H](CN(C=O)O)C(=O)[C@H](C(C)C)NC(=O)Nc1ccccc1F"                                                                                                                  
FHF SMILES           "OpenEye OEToolkits" 1.7.2 "CCCCC(CN(C=O)O)C(=O)C(C(C)C)NC(=O)Nc1ccccc1F"                                                                                                                          
# 
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 
FHF "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2-fluorophenyl)-3-[(3S,5R)-5-{[formyl(hydroxy)amino]methyl}-2-methyl-4-oxononan-3-yl]urea"                 
FHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(2R,4S)-2-butyl-4-[(2-fluorophenyl)carbamoylamino]-5-methyl-3-oxidanylidene-hexyl]-N-oxidanyl-methanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FHF "Create component" 2011-10-20 PDBJ 
# 
